Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395628/Gau-59868.inp" -scrdir="/scratch/webmo-1704971/395628/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 59869. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ H4N2 hydrazine conformer ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H N 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 3 B5 4 A4 2 D3 0 Variables: B1 1.01866 B2 1.48248 B3 1.01866 B4 1.01866 B5 1.01866 A1 104.2787 A2 104.2787 A3 103.17536 A4 103.17536 D1 0. D2 -108.7209 D3 -108.7209 The following ModRedundant input section has been read: D 1 2 3 4 S 360 1.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0187 estimate D2E/DX2 ! ! R2 R(2,3) 1.4825 estimate D2E/DX2 ! ! R3 R(2,5) 1.0187 estimate D2E/DX2 ! ! R4 R(3,4) 1.0187 estimate D2E/DX2 ! ! R5 R(3,6) 1.0187 estimate D2E/DX2 ! ! A1 A(1,2,3) 104.2787 estimate D2E/DX2 ! ! A2 A(1,2,5) 103.1754 estimate D2E/DX2 ! ! A3 A(3,2,5) 104.2787 estimate D2E/DX2 ! ! A4 A(2,3,4) 104.2787 estimate D2E/DX2 ! ! A5 A(2,3,6) 104.2787 estimate D2E/DX2 ! ! A6 A(4,3,6) 103.1754 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 0.0 Scan ! ! D2 D(1,2,3,6) 107.9066 estimate D2E/DX2 ! ! D3 D(5,2,3,4) 107.9066 estimate D2E/DX2 ! ! D4 D(5,2,3,6) -144.1868 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 361 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.018660 3 7 0 1.436684 0.000000 1.384297 4 1 0 1.923643 0.000000 0.489569 5 1 0 -0.318341 -0.939370 1.250845 6 1 0 1.605302 0.939370 1.740414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018660 0.000000 3 N 1.995079 1.482482 0.000000 4 H 1.984964 1.995079 1.018660 0.000000 5 H 1.596362 1.018660 1.995079 2.547244 0.000000 6 H 2.547244 1.995079 1.018660 1.596362 2.733084 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Rotational constants (GHZ): 137.6761831 23.9094533 23.3453348 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0017024225 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.29D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -111.908746294 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.32809 -14.32799 -0.95057 -0.76121 -0.50997 Alpha occ. eigenvalues -- -0.47064 -0.44754 -0.29974 -0.25207 Alpha virt. eigenvalues -- 0.01007 0.03102 0.07719 0.08159 0.11881 Alpha virt. eigenvalues -- 0.12545 0.12750 0.14046 0.17225 0.18938 Alpha virt. eigenvalues -- 0.21604 0.24859 0.25255 0.46792 0.51284 Alpha virt. eigenvalues -- 0.58124 0.61430 0.69674 0.69694 0.71215 Alpha virt. eigenvalues -- 0.74626 0.76179 0.77512 0.83022 0.83502 Alpha virt. eigenvalues -- 0.91344 1.01013 1.13318 1.33686 1.35582 Alpha virt. eigenvalues -- 1.36830 1.41570 1.51188 1.57114 1.63801 Alpha virt. eigenvalues -- 1.65302 1.81278 1.88463 1.89543 2.10947 Alpha virt. eigenvalues -- 2.12077 2.12122 2.27708 2.44558 2.46566 Alpha virt. eigenvalues -- 2.52362 2.54568 2.54993 2.73993 2.74048 Alpha virt. eigenvalues -- 2.85492 3.68448 4.09192 4.14821 4.49511 Alpha virt. eigenvalues -- 4.65320 4.76452 4.89221 4.90012 4.93732 Alpha virt. eigenvalues -- 5.02161 5.03220 5.16706 5.17011 5.20344 Alpha virt. eigenvalues -- 5.21311 5.26048 35.50838 35.57692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.512780 0.449065 -0.095469 -0.011157 -0.066629 0.004347 2 N 0.449065 6.830788 -0.047734 -0.095469 0.353559 -0.036066 3 N -0.095469 -0.047734 6.830789 0.449065 -0.036067 0.353558 4 H -0.011157 -0.095469 0.449065 0.512780 0.004347 -0.066629 5 H -0.066629 0.353559 -0.036067 0.004347 0.494813 0.002897 6 H 0.004347 -0.036066 0.353558 -0.066629 0.002897 0.494813 Mulliken charges: 1 1 H 0.207063 2 N -0.454143 3 N -0.454143 4 H 0.207063 5 H 0.247080 6 H 0.247080 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 N 0.000000 3 N -0.000000 Electronic spatial extent (au): = 204.2909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4773 Y= 0.0000 Z= -1.8753 Tot= 1.9351 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7042 YY= -13.1854 ZZ= -16.8404 XY= 3.4015 XZ= -1.3331 YZ= 0.8657 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8725 YY= 1.3913 ZZ= -2.2637 XY= 3.4015 XZ= -1.3331 YZ= 0.8657 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8858 YYY= 0.0000 ZZZ= -53.5066 XYY= -9.8622 XXY= 4.0952 XXZ= -19.8432 XZZ= -13.4933 YZZ= 2.8719 YYZ= -14.3071 XYZ= 6.1633 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.9489 YYYY= -20.0543 ZZZZ= -146.1602 XXXY= 5.9032 XXXZ= -46.5990 YYYX= 0.6418 YYYZ= 0.1633 ZZZX= -48.1381 ZZZY= 6.3851 XXYY= -21.5742 XXZZ= -49.5355 YYZZ= -23.0725 XXYZ= 8.2358 YYXZ= -12.5107 ZZXY= 10.3315 N-N= 4.100170242254D+01 E-N=-3.437024124064D+02 KE= 1.114773029191D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.008774549 0.004302564 0.000201400 2 7 0.009322861 -0.009061765 -0.003987723 3 7 -0.006281535 0.009061790 -0.007959759 4 1 0.007610305 -0.004302931 0.004371639 5 1 -0.001566415 0.001852442 0.003527251 6 1 -0.000310667 -0.001852100 0.003847193 ------------------------------------------------------------------- Cartesian Forces: Max 0.009322861 RMS 0.005761981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017105649 RMS 0.006832419 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 1 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44553 R2 0.00000 0.34287 R3 0.00000 0.00000 0.44553 R4 0.00000 0.00000 0.00000 0.44553 R5 0.00000 0.00000 0.00000 0.00000 0.44553 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 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 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 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 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.03208 0.06715 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.34287 0.44553 0.44553 0.44553 Eigenvalues --- 0.445531000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.32249179D-03 EMin= 3.20835746D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09016181 RMS(Int)= 0.00575575 Iteration 2 RMS(Cart)= 0.00486740 RMS(Int)= 0.00206784 Iteration 3 RMS(Cart)= 0.00000646 RMS(Int)= 0.00206783 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00206783 Iteration 1 RMS(Cart)= 0.00047243 RMS(Int)= 0.00056486 Iteration 2 RMS(Cart)= 0.00020094 RMS(Int)= 0.00063015 Iteration 3 RMS(Cart)= 0.00008551 RMS(Int)= 0.00069110 Iteration 4 RMS(Cart)= 0.00003640 RMS(Int)= 0.00072144 Iteration 5 RMS(Cart)= 0.00001550 RMS(Int)= 0.00073503 Iteration 6 RMS(Cart)= 0.00000660 RMS(Int)= 0.00074093 Iteration 7 RMS(Cart)= 0.00000281 RMS(Int)= 0.00074346 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00074454 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00074501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92499 -0.00020 0.00000 -0.00045 -0.00045 1.92454 R2 2.80148 0.00105 0.00000 0.00302 0.00302 2.80450 R3 1.92499 -0.00041 0.00000 -0.00092 -0.00092 1.92407 R4 1.92499 -0.00020 0.00000 -0.00045 -0.00045 1.92454 R5 1.92499 -0.00041 0.00000 -0.00092 -0.00092 1.92407 A1 1.82001 0.01711 0.00000 0.11440 0.11238 1.93238 A2 1.80075 0.00067 0.00000 0.03811 0.03301 1.83376 A3 1.82001 0.00171 0.00000 0.02124 0.01892 1.83893 A4 1.82001 0.01711 0.00000 0.11440 0.11238 1.93238 A5 1.82001 0.00170 0.00000 0.02124 0.01892 1.83893 A6 1.80075 0.00067 0.00000 0.03811 0.03301 1.83376 D1 0.00000 -0.00736 0.00000 0.00000 -0.00000 -0.00000 D2 1.88333 -0.00005 0.00000 0.08895 0.09041 1.97374 D3 1.88333 -0.00005 0.00000 0.08895 0.09041 1.97373 D4 -2.51653 0.00725 0.00000 0.17790 0.18082 -2.33571 Item Value Threshold Converged? Maximum Force 0.016134 0.000450 NO RMS Force 0.006551 0.000300 NO Maximum Displacement 0.202801 0.001800 NO RMS Displacement 0.087973 0.001200 NO Predicted change in Energy=-2.949017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.105310 -0.016984 -0.031002 2 7 0 0.008856 -0.011433 0.980988 3 7 0 1.446917 0.011433 1.346975 4 1 0 2.030961 0.016983 0.512681 5 1 0 -0.333994 -0.918643 1.290988 6 1 0 1.599859 0.918644 1.783157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018424 0.000000 3 N 2.075822 1.484079 0.000000 4 H 2.204632 2.075820 1.018423 0.000000 5 H 1.616460 1.018173 2.009930 2.659732 0.000000 6 H 2.659732 2.009928 1.018174 1.616462 2.712498 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.4653955 23.4214273 22.7607305 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7652661415 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.92D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.012074 -0.013978 -0.047227 Rot= 0.999993 0.000919 -0.000000 -0.003611 Ang= 0.43 deg. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -111.910720195 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002849315 0.003244484 0.001043243 2 7 0.011729448 -0.004962614 0.002655046 3 7 -0.011571511 0.004963546 -0.003274971 4 1 -0.003001118 -0.003244833 -0.000445642 5 1 0.001584031 0.001803930 0.000415261 6 1 -0.001590164 -0.001804512 -0.000392938 ------------------------------------------------------------------- Cartesian Forces: Max 0.011729448 RMS 0.004653922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016677590 RMS 0.004833638 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 1 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.97D-03 DEPred=-2.95D-03 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 5.0454D-01 8.3359D-01 Trust test= 6.69D-01 RLast= 2.78D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44574 R2 0.00334 0.39254 R3 0.00028 0.00459 0.44590 R4 0.00021 0.00334 0.00028 0.44574 R5 0.00028 0.00460 0.00037 0.00028 0.44590 A1 0.00473 0.05582 0.00699 0.00473 0.00700 A2 -0.00019 -0.00756 -0.00011 -0.00019 -0.00011 A3 0.00062 0.00673 0.00094 0.00062 0.00094 A4 0.00473 0.05581 0.00699 0.00473 0.00700 A5 0.00062 0.00673 0.00094 0.00062 0.00094 A6 -0.00019 -0.00755 -0.00011 -0.00019 -0.00011 D1 -0.00097 -0.01473 -0.00133 -0.00097 -0.00133 D2 0.00021 0.00293 0.00029 0.00021 0.00029 D3 0.00021 0.00293 0.00029 0.00021 0.00029 D4 0.00139 0.02060 0.00190 0.00139 0.00190 A1 A2 A3 A4 A5 A1 0.16180 A2 -0.02819 0.15478 A3 -0.00290 -0.00441 0.15912 A4 0.00180 -0.02819 -0.00290 0.16180 A5 -0.00290 -0.00441 -0.00088 -0.00290 0.15912 A6 -0.02819 -0.00522 -0.00441 -0.02819 -0.00441 D1 -0.01767 0.00188 -0.00219 -0.01767 -0.00219 D2 0.00276 -0.00062 0.00031 0.00276 0.00031 D3 0.00276 -0.00062 0.00031 0.00276 0.00031 D4 0.02319 -0.00312 0.00280 0.02319 0.00280 A6 D1 D2 D3 D4 A6 0.15478 D1 0.00188 0.00665 D2 -0.00062 -0.00088 0.00247 D3 -0.00062 -0.00088 0.00017 0.00247 D4 -0.00312 -0.00611 0.00122 0.00122 0.01084 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02867 0.05773 0.15257 0.16000 0.16000 Eigenvalues --- 0.17874 0.41641 0.44552 0.44553 0.44553 Eigenvalues --- 0.452941000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.18504160D-04 EMin= 2.86699719D-02 Quartic linear search produced a step of -0.18419. Iteration 1 RMS(Cart)= 0.01990281 RMS(Int)= 0.00038359 Iteration 2 RMS(Cart)= 0.00004982 RMS(Int)= 0.00037998 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037998 Iteration 1 RMS(Cart)= 0.00008749 RMS(Int)= 0.00010462 Iteration 2 RMS(Cart)= 0.00003744 RMS(Int)= 0.00011672 Iteration 3 RMS(Cart)= 0.00001602 RMS(Int)= 0.00012809 Iteration 4 RMS(Cart)= 0.00000686 RMS(Int)= 0.00013379 Iteration 5 RMS(Cart)= 0.00000293 RMS(Int)= 0.00013635 Iteration 6 RMS(Cart)= 0.00000126 RMS(Int)= 0.00013747 Iteration 7 RMS(Cart)= 0.00000054 RMS(Int)= 0.00013796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92454 -0.00137 0.00008 -0.00264 -0.00256 1.92198 R2 2.80450 -0.01668 -0.00056 -0.03873 -0.03928 2.76522 R3 1.92407 -0.00201 0.00017 -0.00395 -0.00378 1.92029 R4 1.92454 -0.00137 0.00008 -0.00264 -0.00256 1.92198 R5 1.92407 -0.00201 0.00017 -0.00395 -0.00378 1.92029 A1 1.93238 -0.00415 -0.02070 0.00916 -0.01117 1.92121 A2 1.83376 0.00293 -0.00608 0.01762 0.01248 1.84624 A3 1.83893 -0.00093 -0.00349 -0.00147 -0.00454 1.83439 A4 1.93238 -0.00415 -0.02070 0.00916 -0.01117 1.92121 A5 1.83893 -0.00093 -0.00349 -0.00147 -0.00454 1.83439 A6 1.83376 0.00293 -0.00608 0.01763 0.01249 1.84625 D1 -0.00000 -0.00212 0.00000 0.00000 0.00000 0.00000 D2 1.97374 -0.00111 -0.01665 0.02395 0.00702 1.98076 D3 1.97373 -0.00111 -0.01665 0.02394 0.00702 1.98076 D4 -2.33571 -0.00010 -0.03331 0.04789 0.01404 -2.32167 Item Value Threshold Converged? Maximum Force 0.016678 0.000450 NO RMS Force 0.004947 0.000300 NO Maximum Displacement 0.041108 0.001800 NO RMS Displacement 0.019860 0.001200 NO Predicted change in Energy=-4.186487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.083557 -0.013473 -0.029398 2 7 0 0.019173 -0.009119 0.982461 3 7 0 1.437150 0.009120 1.343336 4 1 0 2.011088 0.013472 0.503690 5 1 0 -0.322970 -0.912128 1.298878 6 1 0 1.586404 0.912128 1.784817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017069 0.000000 3 N 2.048770 1.463291 0.000000 4 H 2.161584 2.048770 1.017069 0.000000 5 H 1.621486 1.016172 1.987133 2.633797 0.000000 6 H 2.633796 1.987129 1.016172 1.621489 2.685099 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.0972412 24.0892588 23.3569644 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1355547866 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.66D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000349 0.002640 -0.001363 Rot= 1.000000 -0.000174 -0.000000 0.000682 Ang= -0.08 deg. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -111.911199260 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000157339 0.002400440 0.000600990 2 7 0.004082127 -0.005784198 0.000901500 3 7 -0.004016436 0.005784593 -0.001159408 4 1 -0.000425450 -0.002400752 0.000452886 5 1 -0.001080198 0.000576949 -0.000698493 6 1 0.001282618 -0.000577032 -0.000097475 ------------------------------------------------------------------- Cartesian Forces: Max 0.005784593 RMS 0.002561942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003224908 RMS 0.001594696 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 1 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.79D-04 DEPred=-4.19D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 8.4853D-01 1.4949D-01 Trust test= 1.14D+00 RLast= 4.98D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44417 R2 -0.01063 0.30789 R3 -0.00142 -0.00522 0.44477 R4 -0.00136 -0.01063 -0.00142 0.44417 R5 -0.00143 -0.00522 -0.00076 -0.00143 0.44476 A1 0.00306 0.04623 0.00593 0.00306 0.00594 A2 0.00182 -0.00013 0.00067 0.00182 0.00067 A3 0.00307 0.05783 0.00755 0.00307 0.00755 A4 0.00306 0.04623 0.00593 0.00306 0.00594 A5 0.00307 0.05784 0.00755 0.00307 0.00755 A6 0.00182 -0.00013 0.00067 0.00182 0.00067 D1 -0.00055 -0.01069 -0.00084 -0.00055 -0.00084 D2 -0.00003 -0.00097 -0.00021 -0.00003 -0.00021 D3 -0.00003 -0.00097 -0.00021 -0.00003 -0.00021 D4 0.00048 0.00875 0.00043 0.00048 0.00043 A1 A2 A3 A4 A5 A1 0.15950 A2 -0.02752 0.15496 A3 0.00369 -0.01526 0.17667 A4 -0.00050 -0.02752 0.00369 0.15950 A5 0.00369 -0.01526 0.01668 0.00369 0.17668 A6 -0.02752 -0.00504 -0.01526 -0.02752 -0.01526 D1 -0.01686 0.00129 -0.00268 -0.01686 -0.00268 D2 0.00219 0.00015 -0.00060 0.00219 -0.00060 D3 0.00219 0.00015 -0.00060 0.00219 -0.00060 D4 0.02125 -0.00099 0.00147 0.02125 0.00147 A6 D1 D2 D3 D4 A6 0.15496 D1 0.00129 0.00645 D2 0.00015 -0.00081 0.00250 D3 0.00015 -0.00081 0.00020 0.00250 D4 -0.00099 -0.00576 0.00121 0.00121 0.01049 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02782 0.05842 0.16000 0.16000 0.16695 Eigenvalues --- 0.16836 0.36781 0.44256 0.44553 0.44553 Eigenvalues --- 0.447251000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29323013D-04 EMin= 2.78160531D-02 Quartic linear search produced a step of 0.14423. Iteration 1 RMS(Cart)= 0.00946283 RMS(Int)= 0.00009081 Iteration 2 RMS(Cart)= 0.00008543 RMS(Int)= 0.00002122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002122 Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92198 -0.00062 -0.00037 -0.00170 -0.00207 1.91991 R2 2.76522 -0.00322 -0.00567 -0.01153 -0.01719 2.74803 R3 1.92029 -0.00037 -0.00055 -0.00106 -0.00161 1.91868 R4 1.92198 -0.00062 -0.00037 -0.00170 -0.00207 1.91991 R5 1.92029 -0.00037 -0.00055 -0.00106 -0.00161 1.91868 A1 1.92121 -0.00011 -0.00161 0.00087 -0.00076 1.92045 A2 1.84624 0.00033 0.00180 -0.00183 -0.00008 1.84616 A3 1.83439 0.00275 -0.00065 0.01829 0.01761 1.85201 A4 1.92121 -0.00011 -0.00161 0.00087 -0.00076 1.92045 A5 1.83439 0.00275 -0.00065 0.01829 0.01761 1.85200 A6 1.84625 0.00033 0.00180 -0.00183 -0.00008 1.84617 D1 0.00000 -0.00289 0.00000 0.00000 -0.00000 -0.00000 D2 1.98076 -0.00115 0.00101 0.00772 0.00874 1.98950 D3 1.98076 -0.00115 0.00101 0.00771 0.00874 1.98950 D4 -2.32167 0.00060 0.00203 0.01543 0.01749 -2.30419 Item Value Threshold Converged? Maximum Force 0.003225 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.015232 0.001800 NO RMS Displacement 0.009464 0.001200 NO Predicted change in Energy=-7.446937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.077661 -0.019473 -0.029284 2 7 0 0.024162 -0.013169 0.981555 3 7 0 1.433202 0.013170 1.340156 4 1 0 2.005856 0.019472 0.500971 5 1 0 -0.331031 -0.909306 1.300390 6 1 0 1.592761 0.909306 1.789998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015974 0.000000 3 N 2.039397 1.454194 0.000000 4 H 2.150287 2.039396 1.015974 0.000000 5 H 1.619887 1.015322 1.991245 2.638700 0.000000 6 H 2.638698 1.991242 1.015321 1.619889 2.692218 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.1676687 24.3106850 23.5210209 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2699520978 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.59D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000662 -0.005052 -0.002573 Rot= 0.999999 0.000332 -0.000000 -0.001305 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911267404 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000374651 0.002628332 0.000005691 2 7 0.000491300 -0.003432694 0.000029066 3 7 -0.000445451 0.003432615 -0.000209190 4 1 0.000326432 -0.002628644 0.000184245 5 1 0.000054716 -0.000281596 0.000008840 6 1 -0.000052347 0.000281987 -0.000018653 ------------------------------------------------------------------- Cartesian Forces: Max 0.003432694 RMS 0.001458965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002782044 RMS 0.000981551 Search for a local minimum. Step number 4 out of a maximum of 25 on scan point 1 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.81D-05 DEPred=-7.45D-05 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 8.4853D-01 1.1182D-01 Trust test= 9.15D-01 RLast= 3.73D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44410 R2 -0.01211 0.28906 R3 -0.00055 -0.00029 0.44668 R4 -0.00142 -0.01211 -0.00055 0.44410 R5 -0.00055 -0.00029 0.00115 -0.00055 0.44668 A1 0.00580 0.06088 0.00945 0.00580 0.00945 A2 0.00176 -0.00041 0.00075 0.00176 0.00075 A3 0.00250 0.05567 0.00455 0.00250 0.00455 A4 0.00580 0.06088 0.00945 0.00580 0.00945 A5 0.00250 0.05567 0.00455 0.00250 0.00455 A6 0.00176 -0.00040 0.00075 0.00176 0.00075 D1 -0.00005 -0.00654 -0.00006 -0.00005 -0.00006 D2 -0.00026 -0.00253 -0.00063 -0.00026 -0.00063 D3 -0.00026 -0.00252 -0.00063 -0.00026 -0.00063 D4 -0.00046 0.00150 -0.00120 -0.00046 -0.00120 A1 A2 A3 A4 A5 A1 0.16499 A2 -0.02739 0.15480 A3 -0.00694 -0.01504 0.17962 A4 0.00498 -0.02739 -0.00694 0.16498 A5 -0.00694 -0.01504 0.01962 -0.00694 0.17962 A6 -0.02739 -0.00520 -0.01504 -0.02739 -0.01504 D1 -0.01607 0.00135 -0.00330 -0.01607 -0.00330 D2 0.00193 0.00014 -0.00010 0.00193 -0.00010 D3 0.00193 0.00014 -0.00010 0.00193 -0.00010 D4 0.01994 -0.00107 0.00310 0.01994 0.00310 A6 D1 D2 D3 D4 A6 0.15480 D1 0.00135 0.00675 D2 0.00014 -0.00106 0.00264 D3 0.00014 -0.00106 0.00034 0.00264 D4 -0.00107 -0.00657 0.00174 0.00174 0.01234 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02992 0.05726 0.14535 0.16000 0.16000 Eigenvalues --- 0.19820 0.35950 0.44441 0.44553 0.44553 Eigenvalues --- 0.449841000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.63171396D-06 EMin= 2.99200683D-02 Quartic linear search produced a step of -0.06818. Iteration 1 RMS(Cart)= 0.00223139 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91991 0.00002 0.00014 -0.00019 -0.00005 1.91986 R2 2.74803 -0.00016 0.00117 -0.00238 -0.00121 2.74682 R3 1.91868 0.00023 0.00011 0.00031 0.00042 1.91910 R4 1.91991 0.00002 0.00014 -0.00019 -0.00005 1.91986 R5 1.91868 0.00023 0.00011 0.00031 0.00042 1.91910 A1 1.92045 0.00098 0.00005 0.00290 0.00296 1.92341 A2 1.84616 0.00085 0.00001 -0.00156 -0.00155 1.84461 A3 1.85201 0.00015 -0.00120 -0.00038 -0.00158 1.85042 A4 1.92045 0.00098 0.00005 0.00290 0.00296 1.92341 A5 1.85200 0.00015 -0.00120 -0.00039 -0.00158 1.85042 A6 1.84617 0.00085 0.00001 -0.00156 -0.00155 1.84461 D1 -0.00000 -0.00278 0.00000 0.00000 0.00000 0.00000 D2 1.98950 -0.00124 -0.00060 -0.00064 -0.00123 1.98827 D3 1.98950 -0.00124 -0.00060 -0.00064 -0.00123 1.98826 D4 -2.30419 0.00030 -0.00119 -0.00128 -0.00247 -2.30666 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.005051 0.001800 NO RMS Displacement 0.002232 0.001200 NO Predicted change in Energy=-2.698893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.080334 -0.018684 -0.028950 2 7 0 0.024481 -0.012600 0.981559 3 7 0 1.432920 0.012601 1.340007 4 1 0 2.008044 0.018684 0.502543 5 1 0 -0.329723 -0.909596 1.299785 6 1 0 1.591902 0.909597 1.788841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015948 0.000000 3 N 2.040824 1.453555 0.000000 4 H 2.155274 2.040823 1.015948 0.000000 5 H 1.619091 1.015544 1.989718 2.638646 0.000000 6 H 2.638644 1.989714 1.015543 1.619093 2.690963 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.2236214 24.3172294 23.5374054 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2765494045 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.59D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000024 0.000691 -0.000091 Rot= 1.000000 -0.000045 0.000000 0.000178 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911270132 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000085656 0.002759025 -0.000118999 2 7 0.000074662 -0.004060704 0.000096671 3 7 -0.000111945 0.004060747 0.000049345 4 1 0.000132251 -0.002759364 -0.000063409 5 1 -0.000064217 -0.000078660 0.000003151 6 1 0.000054905 0.000078956 0.000033242 ------------------------------------------------------------------- Cartesian Forces: Max 0.004060747 RMS 0.001638069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002884894 RMS 0.000983725 Search for a local minimum. Step number 5 out of a maximum of 25 on scan point 1 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.73D-06 DEPred=-2.70D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.19D-03 DXNew= 8.4853D-01 1.8570D-02 Trust test= 1.01D+00 RLast= 6.19D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44686 R2 -0.00231 0.31158 R3 -0.00283 0.00370 0.44082 R4 0.00134 -0.00230 -0.00283 0.44686 R5 -0.00283 0.00370 -0.00471 -0.00283 0.44081 A1 -0.00479 0.05043 0.00212 -0.00480 0.00212 A2 0.00424 -0.01505 0.01140 0.00424 0.01141 A3 0.00930 0.06077 0.01024 0.00930 0.01025 A4 -0.00479 0.05042 0.00212 -0.00480 0.00212 A5 0.00930 0.06077 0.01025 0.00931 0.01025 A6 0.00424 -0.01506 0.01141 0.00424 0.01141 D1 -0.00250 -0.02170 0.00441 -0.00250 0.00442 D2 -0.00050 -0.00207 -0.00066 -0.00050 -0.00066 D3 -0.00050 -0.00208 -0.00066 -0.00050 -0.00066 D4 0.00150 0.01755 -0.00573 0.00150 -0.00574 A1 A2 A3 A4 A5 A1 0.17215 A2 -0.01049 0.13647 A3 -0.00813 -0.02939 0.17568 A4 0.01215 -0.01049 -0.00814 0.17215 A5 -0.00814 -0.02939 0.01569 -0.00814 0.17569 A6 -0.01048 -0.02353 -0.02939 -0.01049 -0.02940 D1 -0.00139 -0.00491 -0.01470 -0.00139 -0.01471 D2 0.00233 0.00029 0.00028 0.00233 0.00028 D3 0.00233 0.00029 0.00028 0.00233 0.00027 D4 0.00605 0.00549 0.01526 0.00605 0.01527 A6 D1 D2 D3 D4 A6 0.13646 D1 -0.00491 0.00790 D2 0.00029 -0.00070 0.00263 D3 0.00029 -0.00070 0.00033 0.00263 D4 0.00550 -0.00700 0.00135 0.00135 0.01200 ITU= 1 1 1 1 0 Eigenvalues --- 0.02954 0.05721 0.13891 0.16000 0.16000 Eigenvalues --- 0.20303 0.38029 0.43597 0.44553 0.44553 Eigenvalues --- 0.451501000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.66977889D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04689 -0.04689 Iteration 1 RMS(Cart)= 0.00025190 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91986 0.00011 -0.00000 0.00025 0.00025 1.92012 R2 2.74682 0.00010 -0.00006 0.00025 0.00020 2.74702 R3 1.91910 0.00009 0.00002 0.00020 0.00021 1.91932 R4 1.91986 0.00011 -0.00000 0.00025 0.00025 1.92012 R5 1.91910 0.00009 0.00002 0.00020 0.00021 1.91931 A1 1.92341 0.00045 0.00014 0.00003 0.00017 1.92358 A2 1.84461 0.00098 -0.00007 -0.00015 -0.00022 1.84439 A3 1.85042 0.00052 -0.00007 0.00023 0.00016 1.85058 A4 1.92341 0.00045 0.00014 0.00003 0.00017 1.92358 A5 1.85042 0.00052 -0.00007 0.00023 0.00016 1.85057 A6 1.84461 0.00098 -0.00007 -0.00015 -0.00022 1.84440 D1 0.00000 -0.00288 0.00000 0.00000 -0.00000 -0.00000 D2 1.98827 -0.00125 -0.00006 -0.00004 -0.00009 1.98817 D3 1.98826 -0.00125 -0.00006 -0.00004 -0.00009 1.98817 D4 -2.30666 0.00038 -0.00012 -0.00007 -0.00019 -2.30684 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000484 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-8.478133D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0159 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.4536 -DE/DX = 0.0001 ! ! R3 R(2,5) 1.0155 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0159 -DE/DX = 0.0001 ! ! R5 R(3,6) 1.0155 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 110.2033 -DE/DX = 0.0005 ! ! A2 A(1,2,5) 105.6883 -DE/DX = 0.001 ! ! A3 A(3,2,5) 106.0214 -DE/DX = 0.0005 ! ! A4 A(2,3,4) 110.2033 -DE/DX = 0.0005 ! ! A5 A(2,3,6) 106.0211 -DE/DX = 0.0005 ! ! A6 A(4,3,6) 105.6886 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = -0.0029 ! ! D2 D(1,2,3,6) 113.9193 -DE/DX = -0.0013 ! ! D3 D(5,2,3,4) 113.919 -DE/DX = -0.0013 ! ! D4 D(5,2,3,6) -132.1617 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00248265 RMS(Int)= 0.00293638 Iteration 2 RMS(Cart)= 0.00001553 RMS(Int)= 0.00293636 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00293636 Iteration 1 RMS(Cart)= 0.00105288 RMS(Int)= 0.00124889 Iteration 2 RMS(Cart)= 0.00044756 RMS(Int)= 0.00139326 Iteration 3 RMS(Cart)= 0.00019048 RMS(Int)= 0.00152805 Iteration 4 RMS(Cart)= 0.00008111 RMS(Int)= 0.00159517 Iteration 5 RMS(Cart)= 0.00003454 RMS(Int)= 0.00162526 Iteration 6 RMS(Cart)= 0.00001471 RMS(Int)= 0.00163833 Iteration 7 RMS(Cart)= 0.00000627 RMS(Int)= 0.00164394 Iteration 8 RMS(Cart)= 0.00000267 RMS(Int)= 0.00164634 Iteration 9 RMS(Cart)= 0.00000114 RMS(Int)= 0.00164736 Iteration 10 RMS(Cart)= 0.00000048 RMS(Int)= 0.00164780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.078128 -0.023142 -0.028753 2 7 0 0.024254 -0.010011 0.982074 3 7 0 1.432873 0.010012 1.340568 4 1 0 2.006012 0.023141 0.501661 5 1 0 -0.330383 -0.907281 1.299409 6 1 0 1.592661 0.907281 1.788826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016084 0.000000 3 N 2.039427 1.453660 0.000000 4 H 2.151074 2.039427 1.016084 0.000000 5 H 1.615348 1.015658 1.988012 2.638338 0.000000 6 H 2.638336 1.988008 1.015657 1.615350 2.688915 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.0929992 24.3318983 23.5501769 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2813421404 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.53D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000170 0.003178 0.000679 Rot= 1.000000 -0.000209 0.000000 0.000821 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911176314 A.U. after 8 cycles NFock= 8 Conv=0.87D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000062949 0.003109468 -0.000242926 2 7 -0.000431171 -0.004776258 -0.000359671 3 7 0.000550598 0.004776328 -0.000109687 4 1 0.000171496 -0.003109784 -0.000183091 5 1 -0.000255079 -0.000011605 0.000411887 6 1 0.000027105 0.000011852 0.000483488 ------------------------------------------------------------------- Cartesian Forces: Max 0.004776328 RMS 0.001917628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003312236 RMS 0.001165173 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 2 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44686 R2 -0.00231 0.31158 R3 -0.00283 0.00370 0.44082 R4 0.00134 -0.00230 -0.00283 0.44686 R5 -0.00283 0.00370 -0.00471 -0.00283 0.44081 A1 -0.00479 0.05043 0.00212 -0.00480 0.00212 A2 0.00424 -0.01505 0.01140 0.00424 0.01141 A3 0.00930 0.06077 0.01024 0.00930 0.01025 A4 -0.00479 0.05042 0.00212 -0.00480 0.00212 A5 0.00930 0.06077 0.01025 0.00931 0.01025 A6 0.00424 -0.01506 0.01141 0.00424 0.01141 D1 -0.00250 -0.02170 0.00441 -0.00250 0.00442 D2 -0.00050 -0.00207 -0.00066 -0.00050 -0.00066 D3 -0.00050 -0.00208 -0.00066 -0.00050 -0.00066 D4 0.00150 0.01755 -0.00573 0.00150 -0.00574 A1 A2 A3 A4 A5 A1 0.17215 A2 -0.01049 0.13647 A3 -0.00813 -0.02939 0.17568 A4 0.01215 -0.01049 -0.00814 0.17215 A5 -0.00814 -0.02939 0.01569 -0.00814 0.17569 A6 -0.01048 -0.02353 -0.02939 -0.01049 -0.02940 D1 -0.00139 -0.00491 -0.01470 -0.00139 -0.01471 D2 0.00233 0.00029 0.00028 0.00233 0.00028 D3 0.00233 0.00029 0.00028 0.00233 0.00027 D4 0.00605 0.00549 0.01526 0.00605 0.01527 A6 D1 D2 D3 D4 A6 0.13646 D1 -0.00491 0.00790 D2 0.00029 -0.00070 0.00263 D3 0.00029 -0.00070 0.00033 0.00263 D4 0.00550 -0.00700 0.00135 0.00135 0.01200 ITU= 0 Eigenvalues --- 0.02972 0.05780 0.13872 0.16000 0.16000 Eigenvalues --- 0.20304 0.38044 0.43600 0.44553 0.44553 Eigenvalues --- 0.451501000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25787795D-05 EMin= 2.97163403D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388508 RMS(Int)= 0.00001528 Iteration 2 RMS(Cart)= 0.00001262 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92012 0.00021 0.00000 0.00029 0.00029 1.92041 R2 2.74702 0.00080 0.00000 0.00132 0.00132 2.74834 R3 1.91932 0.00023 0.00000 0.00037 0.00037 1.91969 R4 1.92012 0.00021 0.00000 0.00029 0.00029 1.92041 R5 1.91931 0.00023 0.00000 0.00037 0.00037 1.91969 A1 1.92107 0.00052 0.00000 0.00084 0.00083 1.92190 A2 1.83820 0.00127 0.00000 0.00471 0.00470 1.84290 A3 1.84779 0.00073 0.00000 0.00189 0.00189 1.84968 A4 1.92107 0.00052 0.00000 0.00084 0.00083 1.92190 A5 1.84779 0.00073 0.00000 0.00189 0.00189 1.84968 A6 1.83820 0.00127 0.00000 0.00471 0.00470 1.84290 D1 0.01745 -0.00331 0.00000 0.00000 -0.00000 0.01745 D2 1.99576 -0.00121 0.00000 0.00685 0.00685 2.00261 D3 1.99576 -0.00121 0.00000 0.00685 0.00685 2.00261 D4 -2.30912 0.00089 0.00000 0.01370 0.01370 -2.29542 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.007661 0.001800 NO RMS Displacement 0.003885 0.001200 NO Predicted change in Energy=-6.276048D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.078785 -0.024718 -0.030876 2 7 0 0.024434 -0.011071 0.980016 3 7 0 1.433699 0.011072 1.338674 4 1 0 2.007605 0.024717 0.500111 5 1 0 -0.332300 -0.905720 1.302981 6 1 0 1.592636 0.905720 1.792880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016240 0.000000 3 N 2.040725 1.454356 0.000000 4 H 2.153466 2.040724 1.016239 0.000000 5 H 1.618521 1.015855 1.990108 2.643003 0.000000 6 H 2.643001 1.990104 1.015855 1.618524 2.688251 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.1002029 24.3113373 23.5090598 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2618141023 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.56D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000634 -0.001295 -0.002490 Rot= 1.000000 0.000085 -0.000000 -0.000334 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911182575 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000025573 0.002798337 0.000093423 2 7 0.000004181 -0.004215396 -0.000067039 3 7 0.000028251 0.004215499 -0.000060648 4 1 -0.000022104 -0.002798678 0.000094432 5 1 0.000043306 0.000087338 -0.000020821 6 1 -0.000028063 -0.000087099 -0.000039346 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215499 RMS 0.001687386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002898994 RMS 0.000988755 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 2 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.26D-06 DEPred=-6.28D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.5035D-02 Trust test= 9.98D-01 RLast= 1.83D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45240 R2 0.00587 0.31191 R3 0.00213 0.01003 0.44518 R4 0.00687 0.00587 0.00213 0.45240 R5 0.00213 0.01003 -0.00035 0.00213 0.44518 A1 -0.00558 0.04366 0.00093 -0.00558 0.00093 A2 0.00268 -0.03011 0.00892 0.00268 0.00893 A3 0.01079 0.05524 0.01092 0.01080 0.01093 A4 -0.00558 0.04366 0.00094 -0.00558 0.00094 A5 0.01080 0.05525 0.01092 0.01080 0.01093 A6 0.00268 -0.03011 0.00892 0.00269 0.00893 D1 -0.00963 -0.03299 -0.00204 -0.00963 -0.00204 D2 0.00006 -0.00178 -0.00021 0.00006 -0.00021 D3 0.00006 -0.00178 -0.00021 0.00006 -0.00021 D4 0.00975 0.02943 0.00163 0.00975 0.00163 A1 A2 A3 A4 A5 A1 0.16959 A2 -0.01637 0.12304 A3 -0.01204 -0.03821 0.17100 A4 0.00959 -0.01637 -0.01204 0.16959 A5 -0.01204 -0.03821 0.01100 -0.01204 0.17101 A6 -0.01636 -0.03697 -0.03821 -0.01636 -0.03822 D1 -0.00074 -0.00372 -0.01712 -0.00074 -0.01713 D2 0.00199 -0.00044 0.00008 0.00199 0.00008 D3 0.00200 -0.00044 0.00008 0.00200 0.00008 D4 0.00473 0.00284 0.01728 0.00473 0.01729 A6 D1 D2 D3 D4 A6 0.12303 D1 -0.00373 0.01705 D2 -0.00044 -0.00145 0.00266 D3 -0.00044 -0.00145 0.00036 0.00266 D4 0.00285 -0.01765 0.00217 0.00217 0.02428 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02836 0.05744 0.13862 0.16000 0.16000 Eigenvalues --- 0.20300 0.37691 0.44553 0.44553 0.44579 Eigenvalues --- 0.466861000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25693573D-07 EMin= 2.83584963D-02 Quartic linear search produced a step of -0.00094. Iteration 1 RMS(Cart)= 0.00014961 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92041 -0.00013 -0.00000 -0.00029 -0.00029 1.92013 R2 2.74834 -0.00000 -0.00000 -0.00000 -0.00000 2.74833 R3 1.91969 -0.00010 -0.00000 -0.00023 -0.00023 1.91946 R4 1.92041 -0.00013 -0.00000 -0.00029 -0.00029 1.92013 R5 1.91969 -0.00010 -0.00000 -0.00023 -0.00023 1.91946 A1 1.92190 0.00043 -0.00000 0.00006 0.00005 1.92196 A2 1.84290 0.00103 -0.00000 0.00017 0.00017 1.84307 A3 1.84968 0.00044 -0.00000 -0.00000 -0.00000 1.84968 A4 1.92190 0.00043 -0.00000 0.00005 0.00005 1.92196 A5 1.84968 0.00044 -0.00000 -0.00000 -0.00000 1.84967 A6 1.84290 0.00103 -0.00000 0.00017 0.00017 1.84307 D1 0.01745 -0.00290 0.00000 0.00000 0.00000 0.01745 D2 2.00261 -0.00126 -0.00001 0.00023 0.00022 2.00283 D3 2.00261 -0.00126 -0.00001 0.00023 0.00022 2.00283 D4 -2.29542 0.00038 -0.00001 0.00045 0.00044 -2.29498 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000278 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-5.366247D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0162 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.4544 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0159 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0162 -DE/DX = -0.0001 ! ! R5 R(3,6) 1.0159 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 110.1169 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 105.5903 -DE/DX = 0.001 ! ! A3 A(3,2,5) 105.9789 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 110.1169 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 105.9786 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 105.5906 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) 0.9998 -DE/DX = -0.0029 ! ! D2 D(1,2,3,6) 114.7412 -DE/DX = -0.0013 ! ! D3 D(5,2,3,4) 114.741 -DE/DX = -0.0013 ! ! D4 D(5,2,3,6) -131.5176 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00247819 RMS(Int)= 0.00293949 Iteration 2 RMS(Cart)= 0.00001552 RMS(Int)= 0.00293947 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00293947 Iteration 1 RMS(Cart)= 0.00105248 RMS(Int)= 0.00125194 Iteration 2 RMS(Cart)= 0.00044816 RMS(Int)= 0.00139674 Iteration 3 RMS(Cart)= 0.00019106 RMS(Int)= 0.00153216 Iteration 4 RMS(Cart)= 0.00008149 RMS(Int)= 0.00159973 Iteration 5 RMS(Cart)= 0.00003477 RMS(Int)= 0.00163008 Iteration 6 RMS(Cart)= 0.00001483 RMS(Int)= 0.00164328 Iteration 7 RMS(Cart)= 0.00000633 RMS(Int)= 0.00164896 Iteration 8 RMS(Cart)= 0.00000270 RMS(Int)= 0.00165139 Iteration 9 RMS(Cart)= 0.00000115 RMS(Int)= 0.00165243 Iteration 10 RMS(Cart)= 0.00000049 RMS(Int)= 0.00165287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.076400 -0.029197 -0.030499 2 7 0 0.024307 -0.008483 0.980376 3 7 0 1.433638 0.008483 1.339051 4 1 0 2.005329 0.029196 0.499301 5 1 0 -0.332698 -0.903112 1.302717 6 1 0 1.593113 0.903112 1.792839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016090 0.000000 3 N 2.038947 1.454356 0.000000 4 H 2.148882 2.038946 1.016090 0.000000 5 H 1.614584 1.015735 1.988032 2.642167 0.000000 6 H 2.642165 1.988028 1.015735 1.614587 2.685408 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.0254708 24.3319967 23.5275677 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2732628402 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.50D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000116 0.003179 0.000465 Rot= 1.000000 -0.000209 0.000000 0.000821 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911088042 A.U. after 8 cycles NFock= 8 Conv=0.86D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000048577 0.003129328 -0.000258266 2 7 -0.000454584 -0.004798315 -0.000355021 3 7 0.000568925 0.004798359 -0.000094426 4 1 0.000166217 -0.003129677 -0.000203482 5 1 -0.000248436 -0.000002331 0.000422018 6 1 0.000016455 0.000002635 0.000489178 ------------------------------------------------------------------- Cartesian Forces: Max 0.004798359 RMS 0.001928131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003330150 RMS 0.001171521 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 3 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45240 R2 0.00587 0.31191 R3 0.00213 0.01003 0.44518 R4 0.00687 0.00587 0.00213 0.45240 R5 0.00213 0.01003 -0.00035 0.00213 0.44518 A1 -0.00558 0.04366 0.00093 -0.00558 0.00093 A2 0.00268 -0.03011 0.00892 0.00268 0.00893 A3 0.01079 0.05524 0.01092 0.01080 0.01093 A4 -0.00558 0.04366 0.00094 -0.00558 0.00094 A5 0.01080 0.05525 0.01092 0.01080 0.01093 A6 0.00268 -0.03011 0.00892 0.00269 0.00893 D1 -0.00963 -0.03299 -0.00204 -0.00963 -0.00204 D2 0.00006 -0.00178 -0.00021 0.00006 -0.00021 D3 0.00006 -0.00178 -0.00021 0.00006 -0.00021 D4 0.00975 0.02943 0.00163 0.00975 0.00163 A1 A2 A3 A4 A5 A1 0.16959 A2 -0.01637 0.12304 A3 -0.01204 -0.03821 0.17100 A4 0.00959 -0.01637 -0.01204 0.16959 A5 -0.01204 -0.03821 0.01100 -0.01204 0.17101 A6 -0.01636 -0.03697 -0.03821 -0.01636 -0.03822 D1 -0.00074 -0.00372 -0.01712 -0.00074 -0.01713 D2 0.00199 -0.00044 0.00008 0.00199 0.00008 D3 0.00200 -0.00044 0.00008 0.00200 0.00008 D4 0.00473 0.00284 0.01728 0.00473 0.01729 A6 D1 D2 D3 D4 A6 0.12303 D1 -0.00373 0.01705 D2 -0.00044 -0.00145 0.00266 D3 -0.00044 -0.00145 0.00036 0.00266 D4 0.00285 -0.01765 0.00217 0.00217 0.02428 ITU= 0 Eigenvalues --- 0.02843 0.05803 0.13854 0.16000 0.16000 Eigenvalues --- 0.20301 0.37686 0.44553 0.44553 0.44581 Eigenvalues --- 0.466881000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30970651D-05 EMin= 2.84322424D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00402540 RMS(Int)= 0.00001695 Iteration 2 RMS(Cart)= 0.00001401 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92013 0.00020 0.00000 -0.00002 -0.00002 1.92011 R2 2.74833 0.00079 0.00000 0.00129 0.00129 2.74963 R3 1.91946 0.00022 0.00000 0.00013 0.00013 1.91959 R4 1.92013 0.00020 0.00000 -0.00002 -0.00002 1.92011 R5 1.91946 0.00022 0.00000 0.00013 0.00013 1.91959 A1 1.91945 0.00053 0.00000 0.00095 0.00094 1.92040 A2 1.83685 0.00129 0.00000 0.00500 0.00499 1.84184 A3 1.84689 0.00072 0.00000 0.00189 0.00188 1.84878 A4 1.91945 0.00053 0.00000 0.00095 0.00094 1.92040 A5 1.84689 0.00072 0.00000 0.00189 0.00188 1.84877 A6 1.83686 0.00129 0.00000 0.00500 0.00499 1.84185 D1 0.03491 -0.00333 0.00000 0.00000 0.00000 0.03491 D2 2.01043 -0.00122 0.00000 0.00722 0.00722 2.01765 D3 2.01043 -0.00122 0.00000 0.00722 0.00722 2.01765 D4 -2.29723 0.00090 0.00000 0.01444 0.01444 -2.28279 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.007809 0.001800 NO RMS Displacement 0.004025 0.001200 NO Predicted change in Energy=-6.518794D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.077100 -0.030850 -0.032590 2 7 0 0.024529 -0.009599 0.978172 3 7 0 1.434497 0.009600 1.337009 4 1 0 2.006943 0.030850 0.497800 5 1 0 -0.334532 -0.901330 1.306424 6 1 0 1.592952 0.901330 1.796971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016080 0.000000 3 N 2.040186 1.455040 0.000000 4 H 2.151361 2.040185 1.016080 0.000000 5 H 1.617704 1.015804 1.990023 2.646760 0.000000 6 H 2.646758 1.990019 1.015803 1.617706 2.684290 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.0736456 24.3129439 23.4871182 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2563667248 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.54D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000681 -0.001367 -0.002675 Rot= 1.000000 0.000090 0.000000 -0.000353 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911094531 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000019953 0.002805425 -0.000047640 2 7 0.000028998 -0.004138043 0.000051276 3 7 -0.000050054 0.004138096 0.000031248 4 1 0.000040384 -0.002805826 -0.000032160 5 1 0.000009553 0.000002677 0.000001160 6 1 -0.000008929 -0.000002329 -0.000003885 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138096 RMS 0.001666713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002903877 RMS 0.000989226 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 3 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.49D-06 DEPred=-6.52D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 8.4853D-01 5.7951D-02 Trust test= 9.95D-01 RLast= 1.93D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45268 R2 0.00643 0.31201 R3 0.00237 0.01035 0.44535 R4 0.00715 0.00643 0.00237 0.45268 R5 0.00237 0.01035 -0.00018 0.00237 0.44535 A1 -0.00551 0.04362 0.00096 -0.00552 0.00096 A2 0.00280 -0.03032 0.00895 0.00280 0.00896 A3 0.01115 0.05592 0.01121 0.01115 0.01121 A4 -0.00551 0.04362 0.00097 -0.00552 0.00097 A5 0.01115 0.05592 0.01121 0.01115 0.01122 A6 0.00280 -0.03031 0.00896 0.00280 0.00897 D1 -0.00999 -0.03326 -0.00228 -0.00998 -0.00227 D2 0.00008 -0.00184 -0.00021 0.00008 -0.00021 D3 0.00008 -0.00184 -0.00020 0.00008 -0.00020 D4 0.01014 0.02958 0.00187 0.01014 0.00186 A1 A2 A3 A4 A5 A1 0.16957 A2 -0.01641 0.12290 A3 -0.01196 -0.03808 0.17144 A4 0.00957 -0.01641 -0.01196 0.16957 A5 -0.01196 -0.03808 0.01145 -0.01196 0.17145 A6 -0.01640 -0.03710 -0.03808 -0.01640 -0.03808 D1 -0.00074 -0.00368 -0.01756 -0.00075 -0.01756 D2 0.00198 -0.00047 0.00010 0.00198 0.00010 D3 0.00199 -0.00047 0.00010 0.00199 0.00010 D4 0.00472 0.00274 0.01776 0.00472 0.01776 A6 D1 D2 D3 D4 A6 0.12289 D1 -0.00369 0.01730 D2 -0.00047 -0.00143 0.00265 D3 -0.00047 -0.00143 0.00035 0.00265 D4 0.00274 -0.01787 0.00213 0.00213 0.02444 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02842 0.05765 0.13823 0.16000 0.16000 Eigenvalues --- 0.20294 0.37730 0.44553 0.44553 0.44587 Eigenvalues --- 0.468381000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.84243105D-02 Quartic linear search produced a step of -0.00455. Iteration 1 RMS(Cart)= 0.00004267 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92011 -0.00001 0.00000 -0.00002 -0.00002 1.92010 R2 2.74963 -0.00000 -0.00001 0.00005 0.00004 2.74967 R3 1.91959 -0.00001 -0.00000 -0.00001 -0.00001 1.91958 R4 1.92011 -0.00001 0.00000 -0.00002 -0.00002 1.92010 R5 1.91959 -0.00001 -0.00000 -0.00001 -0.00001 1.91958 A1 1.92040 0.00041 -0.00000 -0.00003 -0.00003 1.92037 A2 1.84184 0.00104 -0.00002 0.00004 0.00002 1.84186 A3 1.84878 0.00045 -0.00001 -0.00007 -0.00008 1.84870 A4 1.92040 0.00041 -0.00000 -0.00003 -0.00003 1.92037 A5 1.84877 0.00045 -0.00001 -0.00007 -0.00008 1.84870 A6 1.84185 0.00104 -0.00002 0.00004 0.00002 1.84186 D1 0.03491 -0.00290 -0.00000 0.00000 0.00000 0.03491 D2 2.01765 -0.00127 -0.00003 -0.00000 -0.00004 2.01762 D3 2.01765 -0.00127 -0.00003 -0.00000 -0.00004 2.01761 D4 -2.28279 0.00037 -0.00007 -0.00001 -0.00007 -2.28286 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-2.137340D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.455 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0158 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0158 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.0307 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 105.5298 -DE/DX = 0.001 ! ! A3 A(3,2,5) 105.9272 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 110.0307 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 105.9269 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 105.53 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) 1.9999 -DE/DX = -0.0029 ! ! D2 D(1,2,3,6) 115.6029 -DE/DX = -0.0013 ! ! D3 D(5,2,3,4) 115.6028 -DE/DX = -0.0013 ! ! D4 D(5,2,3,6) -130.7943 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00247295 RMS(Int)= 0.00294174 Iteration 2 RMS(Cart)= 0.00001549 RMS(Int)= 0.00294171 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00294171 Iteration 1 RMS(Cart)= 0.00105219 RMS(Int)= 0.00125516 Iteration 2 RMS(Cart)= 0.00044880 RMS(Int)= 0.00140038 Iteration 3 RMS(Cart)= 0.00019165 RMS(Int)= 0.00153647 Iteration 4 RMS(Cart)= 0.00008188 RMS(Int)= 0.00160449 Iteration 5 RMS(Cart)= 0.00003499 RMS(Int)= 0.00163509 Iteration 6 RMS(Cart)= 0.00001496 RMS(Int)= 0.00164843 Iteration 7 RMS(Cart)= 0.00000639 RMS(Int)= 0.00165418 Iteration 8 RMS(Cart)= 0.00000273 RMS(Int)= 0.00165664 Iteration 9 RMS(Cart)= 0.00000117 RMS(Int)= 0.00165770 Iteration 10 RMS(Cart)= 0.00000050 RMS(Int)= 0.00165815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.074736 -0.035264 -0.032222 2 7 0 0.024375 -0.006952 0.978609 3 7 0 1.434423 0.006952 1.337467 4 1 0 2.004691 0.035264 0.496993 5 1 0 -0.334945 -0.898862 1.306076 6 1 0 1.593481 0.898862 1.796863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016074 0.000000 3 N 2.038477 1.455062 0.000000 4 H 2.146872 2.038477 1.016073 0.000000 5 H 1.613862 1.015800 1.988000 2.645960 0.000000 6 H 2.645957 1.987996 1.015799 1.613864 2.681699 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.9596089 24.3319934 23.5050979 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2653872773 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.48D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000141 0.003256 0.000565 Rot= 1.000000 -0.000214 -0.000000 0.000841 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910999522 A.U. after 8 cycles NFock= 8 Conv=0.83D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000033117 0.003137923 -0.000292462 2 7 -0.000465747 -0.004811139 -0.000323453 3 7 0.000563655 0.004811206 -0.000061367 4 1 0.000168960 -0.003138294 -0.000240935 5 1 -0.000254099 -0.000000185 0.000424339 6 1 0.000020348 0.000000488 0.000493878 ------------------------------------------------------------------- Cartesian Forces: Max 0.004811206 RMS 0.001933555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003339421 RMS 0.001175766 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 4 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45268 R2 0.00643 0.31201 R3 0.00237 0.01035 0.44535 R4 0.00715 0.00643 0.00237 0.45268 R5 0.00237 0.01035 -0.00018 0.00237 0.44535 A1 -0.00551 0.04362 0.00096 -0.00552 0.00096 A2 0.00280 -0.03032 0.00895 0.00280 0.00896 A3 0.01115 0.05592 0.01121 0.01115 0.01121 A4 -0.00551 0.04362 0.00097 -0.00552 0.00097 A5 0.01115 0.05592 0.01121 0.01115 0.01122 A6 0.00280 -0.03031 0.00896 0.00280 0.00897 D1 -0.00999 -0.03326 -0.00228 -0.00998 -0.00227 D2 0.00008 -0.00184 -0.00021 0.00008 -0.00021 D3 0.00008 -0.00184 -0.00020 0.00008 -0.00020 D4 0.01014 0.02958 0.00187 0.01014 0.00186 A1 A2 A3 A4 A5 A1 0.16957 A2 -0.01641 0.12290 A3 -0.01196 -0.03808 0.17144 A4 0.00957 -0.01641 -0.01196 0.16957 A5 -0.01196 -0.03808 0.01145 -0.01196 0.17145 A6 -0.01640 -0.03710 -0.03808 -0.01640 -0.03808 D1 -0.00074 -0.00368 -0.01756 -0.00075 -0.01756 D2 0.00198 -0.00047 0.00010 0.00198 0.00010 D3 0.00199 -0.00047 0.00010 0.00199 0.00010 D4 0.00472 0.00274 0.01776 0.00472 0.01776 A6 D1 D2 D3 D4 A6 0.12289 D1 -0.00369 0.01730 D2 -0.00047 -0.00143 0.00265 D3 -0.00047 -0.00143 0.00035 0.00265 D4 0.00274 -0.01787 0.00213 0.00213 0.02444 ITU= 0 Eigenvalues --- 0.02850 0.05825 0.13815 0.16000 0.16000 Eigenvalues --- 0.20295 0.37725 0.44553 0.44553 0.44589 Eigenvalues --- 0.468391000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32402901D-05 EMin= 2.84999310D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00403764 RMS(Int)= 0.00001708 Iteration 2 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92010 0.00021 0.00000 -0.00002 -0.00002 1.92008 R2 2.74967 0.00079 0.00000 0.00129 0.00129 2.75096 R3 1.91958 0.00023 0.00000 0.00012 0.00012 1.91971 R4 1.92010 0.00021 0.00000 -0.00002 -0.00002 1.92008 R5 1.91958 0.00023 0.00000 0.00012 0.00012 1.91971 A1 1.91787 0.00052 0.00000 0.00093 0.00093 1.91879 A2 1.83562 0.00130 0.00000 0.00505 0.00504 1.84066 A3 1.84593 0.00073 0.00000 0.00189 0.00188 1.84781 A4 1.91787 0.00052 0.00000 0.00093 0.00093 1.91879 A5 1.84592 0.00073 0.00000 0.00189 0.00188 1.84781 A6 1.83563 0.00130 0.00000 0.00505 0.00504 1.84067 D1 0.05236 -0.00334 0.00000 0.00000 0.00000 0.05236 D2 2.02522 -0.00122 0.00000 0.00725 0.00725 2.03248 D3 2.02522 -0.00122 0.00000 0.00725 0.00725 2.03247 D4 -2.28510 0.00090 0.00000 0.01450 0.01450 -2.27059 Item Value Threshold Converged? Maximum Force 0.000793 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.007815 0.001800 NO RMS Displacement 0.004037 0.001200 NO Predicted change in Energy=-6.590302D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.075406 -0.036931 -0.034313 2 7 0 0.024597 -0.008082 0.976404 3 7 0 1.435283 0.008083 1.335424 4 1 0 2.006279 0.036931 0.495477 5 1 0 -0.336763 -0.897043 1.309795 6 1 0 1.593299 0.897044 1.800998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016061 0.000000 3 N 2.039702 1.455744 0.000000 4 H 2.149313 2.039701 1.016061 0.000000 5 H 1.617012 1.015865 1.989989 2.650522 0.000000 6 H 2.650520 1.989984 1.015864 1.617014 2.680516 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.0062009 24.3132701 23.4647040 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2485872926 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.51D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000682 -0.001387 -0.002676 Rot= 1.000000 0.000091 0.000000 -0.000358 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911006077 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008273 0.002810277 -0.000079608 2 7 0.000016689 -0.004140845 0.000083405 3 7 -0.000054573 0.004140930 0.000065327 4 1 0.000045378 -0.002810697 -0.000065846 5 1 0.000003305 -0.000001589 -0.000000706 6 1 -0.000002527 0.000001925 -0.000002571 ------------------------------------------------------------------- Cartesian Forces: Max 0.004140930 RMS 0.001668647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002908889 RMS 0.000991538 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 4 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.55D-06 DEPred=-6.59D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 8.4853D-01 5.8240D-02 Trust test= 9.95D-01 RLast= 1.94D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45266 R2 0.00634 0.31155 R3 0.00235 0.01025 0.44534 R4 0.00714 0.00634 0.00235 0.45266 R5 0.00235 0.01026 -0.00019 0.00235 0.44533 A1 -0.00548 0.04373 0.00100 -0.00548 0.00100 A2 0.00279 -0.03038 0.00895 0.00280 0.00895 A3 0.01117 0.05597 0.01124 0.01117 0.01125 A4 -0.00547 0.04374 0.00101 -0.00548 0.00101 A5 0.01117 0.05598 0.01124 0.01118 0.01125 A6 0.00280 -0.03037 0.00896 0.00280 0.00896 D1 -0.01000 -0.03326 -0.00230 -0.01000 -0.00230 D2 0.00007 -0.00188 -0.00021 0.00007 -0.00021 D3 0.00007 -0.00188 -0.00021 0.00007 -0.00021 D4 0.01014 0.02951 0.00187 0.01014 0.00187 A1 A2 A3 A4 A5 A1 0.16961 A2 -0.01636 0.12291 A3 -0.01189 -0.03803 0.17154 A4 0.00962 -0.01636 -0.01189 0.16962 A5 -0.01189 -0.03803 0.01154 -0.01189 0.17155 A6 -0.01635 -0.03709 -0.03803 -0.01635 -0.03803 D1 -0.00084 -0.00373 -0.01767 -0.00084 -0.01768 D2 0.00199 -0.00048 0.00010 0.00199 0.00010 D3 0.00200 -0.00048 0.00010 0.00200 0.00010 D4 0.00483 0.00277 0.01788 0.00483 0.01788 A6 D1 D2 D3 D4 A6 0.12290 D1 -0.00373 0.01744 D2 -0.00048 -0.00143 0.00265 D3 -0.00048 -0.00143 0.00035 0.00265 D4 0.00278 -0.01800 0.00213 0.00212 0.02455 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02863 0.05788 0.13796 0.16000 0.16000 Eigenvalues --- 0.20293 0.37721 0.44553 0.44553 0.44586 Eigenvalues --- 0.468281000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.86276687D-02 Quartic linear search produced a step of -0.00542. Iteration 1 RMS(Cart)= 0.00004154 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92008 0.00000 0.00000 0.00000 0.00000 1.92008 R2 2.75096 0.00000 -0.00001 0.00005 0.00005 2.75100 R3 1.91971 0.00000 -0.00000 0.00000 0.00000 1.91971 R4 1.92008 0.00000 0.00000 0.00000 0.00000 1.92008 R5 1.91971 0.00000 -0.00000 0.00000 0.00000 1.91971 A1 1.91879 0.00041 -0.00001 -0.00005 -0.00005 1.91874 A2 1.84066 0.00104 -0.00003 0.00002 -0.00001 1.84065 A3 1.84781 0.00046 -0.00001 -0.00003 -0.00005 1.84777 A4 1.91879 0.00041 -0.00001 -0.00005 -0.00005 1.91874 A5 1.84781 0.00046 -0.00001 -0.00003 -0.00004 1.84776 A6 1.84067 0.00104 -0.00003 0.00002 -0.00001 1.84065 D1 0.05236 -0.00291 -0.00000 0.00000 0.00000 0.05236 D2 2.03248 -0.00127 -0.00004 -0.00002 -0.00006 2.03242 D3 2.03247 -0.00127 -0.00004 -0.00002 -0.00006 2.03241 D4 -2.27059 0.00037 -0.00008 -0.00004 -0.00012 -2.27071 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000065 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-2.769232D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4557 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0159 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0159 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.9388 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 105.4622 -DE/DX = 0.001 ! ! A3 A(3,2,5) 105.8718 -DE/DX = 0.0005 ! ! A4 A(2,3,4) 109.9388 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 105.8715 -DE/DX = 0.0005 ! ! A6 A(4,3,6) 105.4624 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) 2.9999 -DE/DX = -0.0029 ! ! D2 D(1,2,3,6) 116.4523 -DE/DX = -0.0013 ! ! D3 D(5,2,3,4) 116.4522 -DE/DX = -0.0013 ! ! D4 D(5,2,3,6) -130.0955 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00246815 RMS(Int)= 0.00294422 Iteration 2 RMS(Cart)= 0.00001546 RMS(Int)= 0.00294419 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00294419 Iteration 1 RMS(Cart)= 0.00105195 RMS(Int)= 0.00125832 Iteration 2 RMS(Cart)= 0.00044945 RMS(Int)= 0.00140397 Iteration 3 RMS(Cart)= 0.00019225 RMS(Int)= 0.00154070 Iteration 4 RMS(Cart)= 0.00008228 RMS(Int)= 0.00160917 Iteration 5 RMS(Cart)= 0.00003522 RMS(Int)= 0.00164003 Iteration 6 RMS(Cart)= 0.00001508 RMS(Int)= 0.00165351 Iteration 7 RMS(Cart)= 0.00000645 RMS(Int)= 0.00165933 Iteration 8 RMS(Cart)= 0.00000276 RMS(Int)= 0.00166182 Iteration 9 RMS(Cart)= 0.00000118 RMS(Int)= 0.00166290 Iteration 10 RMS(Cart)= 0.00000051 RMS(Int)= 0.00166335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.073082 -0.041362 -0.033909 2 7 0 0.024451 -0.005431 0.976825 3 7 0 1.435209 0.005431 1.335864 4 1 0 2.004045 0.041362 0.494720 5 1 0 -0.337195 -0.894578 1.309414 6 1 0 1.593861 0.894578 1.800871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016065 0.000000 3 N 2.037992 1.455770 0.000000 4 H 2.144936 2.037991 1.016065 0.000000 5 H 1.613149 1.015867 1.987997 2.649739 0.000000 6 H 2.649737 1.987993 1.015866 1.613151 2.677982 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.8925179 24.3317624 23.4826925 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2573901409 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.45D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000135 0.003263 0.000544 Rot= 1.000000 -0.000215 -0.000000 0.000843 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910910800 A.U. after 8 cycles NFock= 8 Conv=0.83D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000017643 0.003142544 -0.000321406 2 7 -0.000477628 -0.004814849 -0.000297908 3 7 0.000561893 0.004814917 -0.000033280 4 1 0.000169194 -0.003142920 -0.000273787 5 1 -0.000255370 0.000003953 0.000428378 6 1 0.000019554 -0.000003645 0.000498003 ------------------------------------------------------------------- Cartesian Forces: Max 0.004814917 RMS 0.001935886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003343789 RMS 0.001177931 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 5 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45266 R2 0.00634 0.31155 R3 0.00235 0.01025 0.44534 R4 0.00714 0.00634 0.00235 0.45266 R5 0.00235 0.01026 -0.00019 0.00235 0.44533 A1 -0.00548 0.04373 0.00100 -0.00548 0.00100 A2 0.00279 -0.03038 0.00895 0.00280 0.00895 A3 0.01117 0.05597 0.01124 0.01117 0.01125 A4 -0.00547 0.04374 0.00101 -0.00548 0.00101 A5 0.01117 0.05598 0.01124 0.01118 0.01125 A6 0.00280 -0.03037 0.00896 0.00280 0.00896 D1 -0.01000 -0.03326 -0.00230 -0.01000 -0.00230 D2 0.00007 -0.00188 -0.00021 0.00007 -0.00021 D3 0.00007 -0.00188 -0.00021 0.00007 -0.00021 D4 0.01014 0.02951 0.00187 0.01014 0.00187 A1 A2 A3 A4 A5 A1 0.16961 A2 -0.01636 0.12291 A3 -0.01189 -0.03803 0.17154 A4 0.00962 -0.01636 -0.01189 0.16962 A5 -0.01189 -0.03803 0.01154 -0.01189 0.17155 A6 -0.01635 -0.03709 -0.03803 -0.01635 -0.03803 D1 -0.00084 -0.00373 -0.01767 -0.00084 -0.01768 D2 0.00199 -0.00048 0.00010 0.00199 0.00010 D3 0.00200 -0.00048 0.00010 0.00200 0.00010 D4 0.00483 0.00277 0.01788 0.00483 0.01788 A6 D1 D2 D3 D4 A6 0.12290 D1 -0.00373 0.01744 D2 -0.00048 -0.00143 0.00265 D3 -0.00048 -0.00143 0.00035 0.00265 D4 0.00278 -0.01800 0.00213 0.00212 0.02455 ITU= 0 Eigenvalues --- 0.02870 0.05848 0.13787 0.16000 0.16000 Eigenvalues --- 0.20294 0.37715 0.44553 0.44553 0.44588 Eigenvalues --- 0.468301000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.33766839D-05 EMin= 2.87035679D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00404538 RMS(Int)= 0.00001717 Iteration 2 RMS(Cart)= 0.00001418 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92009 0.00021 0.00000 -0.00002 -0.00002 1.92007 R2 2.75101 0.00079 0.00000 0.00129 0.00129 2.75229 R3 1.91971 0.00023 0.00000 0.00012 0.00012 1.91983 R4 1.92008 0.00021 0.00000 -0.00002 -0.00002 1.92007 R5 1.91971 0.00023 0.00000 0.00012 0.00012 1.91983 A1 1.91625 0.00052 0.00000 0.00090 0.00090 1.91715 A2 1.83439 0.00131 0.00000 0.00509 0.00508 1.83947 A3 1.84500 0.00073 0.00000 0.00189 0.00189 1.84688 A4 1.91625 0.00052 0.00000 0.00090 0.00090 1.91715 A5 1.84499 0.00073 0.00000 0.00189 0.00189 1.84688 A6 1.83439 0.00131 0.00000 0.00509 0.00508 1.83948 D1 0.06981 -0.00334 0.00000 0.00000 0.00000 0.06981 D2 2.04003 -0.00122 0.00000 0.00727 0.00727 2.04730 D3 2.04003 -0.00122 0.00000 0.00727 0.00727 2.04730 D4 -2.27293 0.00090 0.00000 0.01454 0.01454 -2.25839 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.007816 0.001800 NO RMS Displacement 0.004045 0.001200 NO Predicted change in Energy=-6.658531D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.073719 -0.043043 -0.036000 2 7 0 0.024670 -0.006576 0.974624 3 7 0 1.436069 0.006576 1.333826 4 1 0 2.005603 0.043043 0.493189 5 1 0 -0.339002 -0.892729 1.313140 6 1 0 1.593667 0.892730 1.805007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016056 0.000000 3 N 2.039202 1.456451 0.000000 4 H 2.147331 2.039201 1.016056 0.000000 5 H 1.616330 1.015932 1.989989 2.654273 0.000000 6 H 2.654270 1.989985 1.015931 1.616331 2.676753 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.9364777 24.3133215 23.4423230 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2406090034 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.49D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000680 -0.001406 -0.002671 Rot= 1.000000 0.000092 0.000000 -0.000363 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910917423 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003411 0.002811772 -0.000102407 2 7 0.000002437 -0.004136393 0.000105490 3 7 -0.000052602 0.004136481 0.000091515 4 1 0.000045998 -0.002812191 -0.000091500 5 1 0.000003015 -0.000001758 -0.000000678 6 1 -0.000002259 0.000002089 -0.000002420 ------------------------------------------------------------------- Cartesian Forces: Max 0.004136481 RMS 0.001667966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002909319 RMS 0.000992307 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 5 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.62D-06 DEPred=-6.66D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 8.4853D-01 5.8433D-02 Trust test= 9.95D-01 RLast= 1.95D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45263 R2 0.00622 0.31109 R3 0.00233 0.01015 0.44532 R4 0.00711 0.00622 0.00232 0.45263 R5 0.00233 0.01015 -0.00021 0.00232 0.44531 A1 -0.00544 0.04386 0.00104 -0.00545 0.00104 A2 0.00278 -0.03042 0.00895 0.00279 0.00895 A3 0.01118 0.05601 0.01126 0.01119 0.01127 A4 -0.00544 0.04386 0.00105 -0.00545 0.00105 A5 0.01119 0.05601 0.01126 0.01119 0.01127 A6 0.00279 -0.03042 0.00895 0.00279 0.00896 D1 -0.01000 -0.03324 -0.00231 -0.01000 -0.00231 D2 0.00006 -0.00191 -0.00022 0.00006 -0.00022 D3 0.00006 -0.00191 -0.00022 0.00006 -0.00022 D4 0.01012 0.02942 0.00187 0.01012 0.00187 A1 A2 A3 A4 A5 A1 0.16966 A2 -0.01631 0.12293 A3 -0.01182 -0.03798 0.17162 A4 0.00966 -0.01631 -0.01182 0.16966 A5 -0.01182 -0.03798 0.01162 -0.01182 0.17163 A6 -0.01630 -0.03707 -0.03798 -0.01630 -0.03798 D1 -0.00094 -0.00378 -0.01778 -0.00095 -0.01778 D2 0.00200 -0.00048 0.00010 0.00200 0.00010 D3 0.00200 -0.00048 0.00010 0.00200 0.00010 D4 0.00494 0.00282 0.01798 0.00495 0.01798 A6 D1 D2 D3 D4 A6 0.12292 D1 -0.00379 0.01756 D2 -0.00048 -0.00143 0.00264 D3 -0.00048 -0.00143 0.00035 0.00265 D4 0.00282 -0.01811 0.00212 0.00212 0.02464 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02883 0.05810 0.13769 0.16000 0.16000 Eigenvalues --- 0.20291 0.37710 0.44553 0.44553 0.44585 Eigenvalues --- 0.468121000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.88308613D-02 Quartic linear search produced a step of -0.00525. Iteration 1 RMS(Cart)= 0.00004094 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92007 0.00000 0.00000 0.00000 0.00000 1.92007 R2 2.75229 0.00000 -0.00001 0.00005 0.00005 2.75234 R3 1.91983 0.00000 -0.00000 0.00000 0.00000 1.91984 R4 1.92007 0.00000 0.00000 0.00000 0.00000 1.92007 R5 1.91983 0.00000 -0.00000 0.00000 0.00000 1.91984 A1 1.91715 0.00041 -0.00000 -0.00005 -0.00005 1.91710 A2 1.83947 0.00104 -0.00003 0.00001 -0.00001 1.83946 A3 1.84688 0.00046 -0.00001 -0.00003 -0.00004 1.84684 A4 1.91715 0.00041 -0.00000 -0.00005 -0.00005 1.91710 A5 1.84688 0.00046 -0.00001 -0.00003 -0.00004 1.84684 A6 1.83948 0.00104 -0.00003 0.00002 -0.00001 1.83947 D1 0.06981 -0.00291 -0.00000 0.00000 0.00000 0.06981 D2 2.04730 -0.00127 -0.00004 -0.00002 -0.00006 2.04725 D3 2.04730 -0.00127 -0.00004 -0.00002 -0.00006 2.04725 D4 -2.25839 0.00037 -0.00008 -0.00004 -0.00012 -2.25851 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000065 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-2.798744D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4565 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0159 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0159 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.8447 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 105.3941 -DE/DX = 0.001 ! ! A3 A(3,2,5) 105.8187 -DE/DX = 0.0005 ! ! A4 A(2,3,4) 109.8446 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 105.8184 -DE/DX = 0.0005 ! ! A6 A(4,3,6) 105.3943 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) 3.9999 -DE/DX = -0.0029 ! ! D2 D(1,2,3,6) 117.3019 -DE/DX = -0.0013 ! ! D3 D(5,2,3,4) 117.3019 -DE/DX = -0.0013 ! ! D4 D(5,2,3,6) -129.3961 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00246351 RMS(Int)= 0.00294668 Iteration 2 RMS(Cart)= 0.00001544 RMS(Int)= 0.00294666 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00294666 Iteration 1 RMS(Cart)= 0.00105176 RMS(Int)= 0.00126147 Iteration 2 RMS(Cart)= 0.00045012 RMS(Int)= 0.00140754 Iteration 3 RMS(Cart)= 0.00019286 RMS(Int)= 0.00154492 Iteration 4 RMS(Cart)= 0.00008267 RMS(Int)= 0.00161384 Iteration 5 RMS(Cart)= 0.00003545 RMS(Int)= 0.00164496 Iteration 6 RMS(Cart)= 0.00001520 RMS(Int)= 0.00165857 Iteration 7 RMS(Cart)= 0.00000652 RMS(Int)= 0.00166445 Iteration 8 RMS(Cart)= 0.00000279 RMS(Int)= 0.00166699 Iteration 9 RMS(Cart)= 0.00000120 RMS(Int)= 0.00166807 Iteration 10 RMS(Cart)= 0.00000051 RMS(Int)= 0.00166854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.071448 -0.047485 -0.035561 2 7 0 0.024537 -0.003917 0.975017 3 7 0 1.435998 0.003917 1.334235 4 1 0 2.003399 0.047484 0.492489 5 1 0 -0.339431 -0.890253 1.312743 6 1 0 1.594234 0.890253 1.804863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016061 0.000000 3 N 2.037493 1.456476 0.000000 4 H 2.143093 2.037492 1.016060 0.000000 5 H 1.612451 1.015934 1.988002 2.653492 0.000000 6 H 2.653490 1.987997 1.015933 1.612452 2.674218 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.8244343 24.3314485 23.4605027 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2493953049 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.43D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000126 0.003275 0.000506 Rot= 1.000000 -0.000215 -0.000000 0.000846 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910822031 A.U. after 8 cycles NFock= 8 Conv=0.83D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002200 0.003142201 -0.000349037 2 7 -0.000489771 -0.004811295 -0.000273505 3 7 0.000560904 0.004811357 -0.000006070 4 1 0.000168825 -0.003142564 -0.000305476 5 1 -0.000255972 0.000008748 0.000432336 6 1 0.000018213 -0.000008447 0.000501751 ------------------------------------------------------------------- Cartesian Forces: Max 0.004811357 RMS 0.001935408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003343253 RMS 0.001178398 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 6 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45263 R2 0.00622 0.31109 R3 0.00233 0.01015 0.44532 R4 0.00711 0.00622 0.00232 0.45263 R5 0.00233 0.01015 -0.00021 0.00232 0.44531 A1 -0.00544 0.04386 0.00104 -0.00545 0.00104 A2 0.00278 -0.03042 0.00895 0.00279 0.00895 A3 0.01118 0.05601 0.01126 0.01119 0.01127 A4 -0.00544 0.04386 0.00105 -0.00545 0.00105 A5 0.01119 0.05601 0.01126 0.01119 0.01127 A6 0.00279 -0.03042 0.00895 0.00279 0.00896 D1 -0.01000 -0.03324 -0.00231 -0.01000 -0.00231 D2 0.00006 -0.00191 -0.00022 0.00006 -0.00022 D3 0.00006 -0.00191 -0.00022 0.00006 -0.00022 D4 0.01012 0.02942 0.00187 0.01012 0.00187 A1 A2 A3 A4 A5 A1 0.16966 A2 -0.01631 0.12293 A3 -0.01182 -0.03798 0.17162 A4 0.00966 -0.01631 -0.01182 0.16966 A5 -0.01182 -0.03798 0.01162 -0.01182 0.17163 A6 -0.01630 -0.03707 -0.03798 -0.01630 -0.03798 D1 -0.00094 -0.00378 -0.01778 -0.00095 -0.01778 D2 0.00200 -0.00048 0.00010 0.00200 0.00010 D3 0.00200 -0.00048 0.00010 0.00200 0.00010 D4 0.00494 0.00282 0.01798 0.00495 0.01798 A6 D1 D2 D3 D4 A6 0.12292 D1 -0.00379 0.01756 D2 -0.00048 -0.00143 0.00264 D3 -0.00048 -0.00143 0.00035 0.00265 D4 0.00282 -0.01811 0.00212 0.00212 0.02464 ITU= 0 Eigenvalues --- 0.02891 0.05870 0.13760 0.16000 0.16000 Eigenvalues --- 0.20292 0.37705 0.44553 0.44553 0.44587 Eigenvalues --- 0.468141000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.35126785D-05 EMin= 2.89070470D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00405352 RMS(Int)= 0.00001725 Iteration 2 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92008 0.00021 0.00000 -0.00001 -0.00001 1.92006 R2 2.75234 0.00078 0.00000 0.00128 0.00128 2.75363 R3 1.91984 0.00023 0.00000 0.00012 0.00012 1.91996 R4 1.92008 0.00021 0.00000 -0.00001 -0.00001 1.92006 R5 1.91984 0.00023 0.00000 0.00012 0.00012 1.91996 A1 1.91461 0.00052 0.00000 0.00088 0.00088 1.91549 A2 1.83318 0.00131 0.00000 0.00514 0.00513 1.83831 A3 1.84408 0.00073 0.00000 0.00190 0.00189 1.84597 A4 1.91461 0.00052 0.00000 0.00088 0.00088 1.91549 A5 1.84407 0.00073 0.00000 0.00190 0.00189 1.84596 A6 1.83318 0.00131 0.00000 0.00513 0.00513 1.83831 D1 0.08726 -0.00334 0.00000 0.00000 0.00000 0.08727 D2 2.05487 -0.00122 0.00000 0.00729 0.00729 2.06217 D3 2.05487 -0.00122 0.00000 0.00729 0.00729 2.06217 D4 -2.26070 0.00090 0.00000 0.01458 0.01458 -2.24612 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.007816 0.001800 NO RMS Displacement 0.004053 0.001200 NO Predicted change in Energy=-6.726610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.072051 -0.049179 -0.037651 2 7 0 0.024753 -0.005076 0.972819 3 7 0 1.436859 0.005076 1.332201 4 1 0 2.004927 0.049179 0.490941 5 1 0 -0.341225 -0.888373 1.316476 6 1 0 1.594026 0.888373 1.808999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016054 0.000000 3 N 2.038688 1.457156 0.000000 4 H 2.145442 2.038686 1.016054 0.000000 5 H 1.615661 1.015999 1.989996 2.657996 0.000000 6 H 2.657994 1.989991 1.015998 1.615662 2.672939 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.8659569 24.3133028 23.4201717 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2326506795 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.47D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000679 -0.001425 -0.002665 Rot= 1.000000 0.000094 0.000000 -0.000368 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910828723 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000015048 0.002808349 -0.000124565 2 7 -0.000011873 -0.004124594 0.000126947 3 7 -0.000050273 0.004124679 0.000117172 4 1 0.000046353 -0.002808747 -0.000116568 5 1 0.000003008 -0.000001705 -0.000000621 6 1 -0.000002263 0.000002018 -0.000002365 ------------------------------------------------------------------- Cartesian Forces: Max 0.004124679 RMS 0.001664418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002904857 RMS 0.000991404 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 6 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.69D-06 DEPred=-6.73D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 8.4853D-01 5.8634D-02 Trust test= 9.95D-01 RLast= 1.95D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45261 R2 0.00611 0.31065 R3 0.00230 0.01005 0.44530 R4 0.00708 0.00612 0.00230 0.45261 R5 0.00230 0.01005 -0.00023 0.00230 0.44529 A1 -0.00541 0.04398 0.00108 -0.00541 0.00108 A2 0.00277 -0.03047 0.00894 0.00278 0.00895 A3 0.01120 0.05605 0.01129 0.01120 0.01129 A4 -0.00541 0.04398 0.00109 -0.00541 0.00109 A5 0.01120 0.05605 0.01129 0.01120 0.01129 A6 0.00278 -0.03046 0.00895 0.00278 0.00895 D1 -0.01000 -0.03323 -0.00232 -0.01000 -0.00232 D2 0.00005 -0.00195 -0.00023 0.00005 -0.00023 D3 0.00005 -0.00195 -0.00023 0.00005 -0.00023 D4 0.01011 0.02934 0.00187 0.01011 0.00186 A1 A2 A3 A4 A5 A1 0.16970 A2 -0.01625 0.12295 A3 -0.01175 -0.03793 0.17170 A4 0.00970 -0.01625 -0.01175 0.16970 A5 -0.01175 -0.03793 0.01171 -0.01175 0.17171 A6 -0.01624 -0.03705 -0.03793 -0.01624 -0.03794 D1 -0.00104 -0.00384 -0.01788 -0.00105 -0.01788 D2 0.00200 -0.00049 0.00010 0.00200 0.00010 D3 0.00201 -0.00049 0.00010 0.00201 0.00010 D4 0.00506 0.00286 0.01808 0.00506 0.01809 A6 D1 D2 D3 D4 A6 0.12294 D1 -0.00384 0.01768 D2 -0.00049 -0.00142 0.00264 D3 -0.00049 -0.00142 0.00034 0.00264 D4 0.00287 -0.01822 0.00211 0.00211 0.02474 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02903 0.05833 0.13742 0.16000 0.16000 Eigenvalues --- 0.20290 0.37701 0.44553 0.44553 0.44584 Eigenvalues --- 0.467981000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.90288254D-02 Quartic linear search produced a step of -0.00507. Iteration 1 RMS(Cart)= 0.00004008 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92006 0.00000 0.00000 0.00000 0.00000 1.92007 R2 2.75363 0.00000 -0.00001 0.00005 0.00005 2.75367 R3 1.91996 0.00000 -0.00000 0.00000 0.00000 1.91996 R4 1.92006 0.00000 0.00000 0.00000 0.00000 1.92007 R5 1.91996 0.00000 -0.00000 0.00000 0.00000 1.91996 A1 1.91549 0.00041 -0.00000 -0.00005 -0.00005 1.91544 A2 1.83831 0.00105 -0.00003 0.00002 -0.00001 1.83829 A3 1.84597 0.00046 -0.00001 -0.00003 -0.00004 1.84593 A4 1.91549 0.00041 -0.00000 -0.00005 -0.00005 1.91544 A5 1.84596 0.00046 -0.00001 -0.00003 -0.00004 1.84592 A6 1.83831 0.00105 -0.00003 0.00002 -0.00001 1.83830 D1 0.08727 -0.00290 -0.00000 0.00000 0.00000 0.08727 D2 2.06217 -0.00127 -0.00004 -0.00002 -0.00006 2.06211 D3 2.06217 -0.00127 -0.00004 -0.00002 -0.00006 2.06211 D4 -2.24612 0.00036 -0.00007 -0.00004 -0.00012 -2.24623 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000064 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-2.827668D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4572 -DE/DX = 0.0 ! ! R3 R(2,5) 1.016 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.016 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.7495 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 105.3272 -DE/DX = 0.001 ! ! A3 A(3,2,5) 105.7662 -DE/DX = 0.0005 ! ! A4 A(2,3,4) 109.7494 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 105.7659 -DE/DX = 0.0005 ! ! A6 A(4,3,6) 105.3273 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) 4.9999 -DE/DX = -0.0029 ! ! D2 D(1,2,3,6) 118.1534 -DE/DX = -0.0013 ! ! D3 D(5,2,3,4) 118.1534 -DE/DX = -0.0013 ! ! D4 D(5,2,3,6) -128.6932 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00245903 RMS(Int)= 0.00294913 Iteration 2 RMS(Cart)= 0.00001540 RMS(Int)= 0.00294911 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00294911 Iteration 1 RMS(Cart)= 0.00105163 RMS(Int)= 0.00126460 Iteration 2 RMS(Cart)= 0.00045081 RMS(Int)= 0.00141109 Iteration 3 RMS(Cart)= 0.00019347 RMS(Int)= 0.00154911 Iteration 4 RMS(Cart)= 0.00008307 RMS(Int)= 0.00161848 Iteration 5 RMS(Cart)= 0.00003568 RMS(Int)= 0.00164986 Iteration 6 RMS(Cart)= 0.00001532 RMS(Int)= 0.00166361 Iteration 7 RMS(Cart)= 0.00000658 RMS(Int)= 0.00166956 Iteration 8 RMS(Cart)= 0.00000283 RMS(Int)= 0.00167213 Iteration 9 RMS(Cart)= 0.00000121 RMS(Int)= 0.00167323 Iteration 10 RMS(Cart)= 0.00000052 RMS(Int)= 0.00167370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.069834 -0.053631 -0.037176 2 7 0 0.024633 -0.002410 0.973183 3 7 0 1.436790 0.002410 1.332578 4 1 0 2.002754 0.053630 0.490299 5 1 0 -0.341649 -0.885885 1.316063 6 1 0 1.594595 0.885885 1.808839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016058 0.000000 3 N 2.036979 1.457181 0.000000 4 H 2.141345 2.036978 1.016058 0.000000 5 H 1.611765 1.016001 1.988011 2.657217 0.000000 6 H 2.657214 1.988006 1.016000 1.611766 2.670400 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.7556290 24.3310704 23.4385503 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2414295629 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.41D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000116 0.003287 0.000468 Rot= 1.000000 -0.000216 -0.000000 0.000849 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910733362 A.U. after 8 cycles NFock= 8 Conv=0.83D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000013156 0.003136916 -0.000376414 2 7 -0.000501651 -0.004800423 -0.000249239 3 7 0.000559749 0.004800476 0.000020895 4 1 0.000168410 -0.003137252 -0.000336897 5 1 -0.000256484 0.000013595 0.000436236 6 1 0.000016821 -0.000013313 0.000505420 ------------------------------------------------------------------- Cartesian Forces: Max 0.004800476 RMS 0.001932107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003337951 RMS 0.001177273 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 7 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45261 R2 0.00611 0.31065 R3 0.00230 0.01005 0.44530 R4 0.00708 0.00612 0.00230 0.45261 R5 0.00230 0.01005 -0.00023 0.00230 0.44529 A1 -0.00541 0.04398 0.00108 -0.00541 0.00108 A2 0.00277 -0.03047 0.00894 0.00278 0.00895 A3 0.01120 0.05605 0.01129 0.01120 0.01129 A4 -0.00541 0.04398 0.00109 -0.00541 0.00109 A5 0.01120 0.05605 0.01129 0.01120 0.01129 A6 0.00278 -0.03046 0.00895 0.00278 0.00895 D1 -0.01000 -0.03323 -0.00232 -0.01000 -0.00232 D2 0.00005 -0.00195 -0.00023 0.00005 -0.00023 D3 0.00005 -0.00195 -0.00023 0.00005 -0.00023 D4 0.01011 0.02934 0.00187 0.01011 0.00186 A1 A2 A3 A4 A5 A1 0.16970 A2 -0.01625 0.12295 A3 -0.01175 -0.03793 0.17170 A4 0.00970 -0.01625 -0.01175 0.16970 A5 -0.01175 -0.03793 0.01171 -0.01175 0.17171 A6 -0.01624 -0.03705 -0.03793 -0.01624 -0.03794 D1 -0.00104 -0.00384 -0.01788 -0.00105 -0.01788 D2 0.00200 -0.00049 0.00010 0.00200 0.00010 D3 0.00201 -0.00049 0.00010 0.00201 0.00010 D4 0.00506 0.00286 0.01808 0.00506 0.01809 A6 D1 D2 D3 D4 A6 0.12294 D1 -0.00384 0.01768 D2 -0.00049 -0.00142 0.00264 D3 -0.00049 -0.00142 0.00034 0.00264 D4 0.00287 -0.01822 0.00211 0.00211 0.02474 ITU= 0 Eigenvalues --- 0.02911 0.05892 0.13733 0.16000 0.16000 Eigenvalues --- 0.20291 0.37695 0.44553 0.44553 0.44586 Eigenvalues --- 0.468001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.36483219D-05 EMin= 2.91052597D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00406198 RMS(Int)= 0.00001735 Iteration 2 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92007 0.00021 0.00000 -0.00001 -0.00001 1.92006 R2 2.75367 0.00077 0.00000 0.00128 0.00128 2.75495 R3 1.91996 0.00023 0.00000 0.00012 0.00012 1.92008 R4 1.92007 0.00021 0.00000 -0.00001 -0.00001 1.92006 R5 1.91996 0.00023 0.00000 0.00012 0.00012 1.92008 A1 1.91296 0.00051 0.00000 0.00086 0.00085 1.91381 A2 1.83199 0.00132 0.00000 0.00518 0.00517 1.83716 A3 1.84317 0.00073 0.00000 0.00190 0.00190 1.84506 A4 1.91295 0.00051 0.00000 0.00086 0.00085 1.91381 A5 1.84316 0.00073 0.00000 0.00190 0.00190 1.84506 A6 1.83199 0.00132 0.00000 0.00518 0.00517 1.83716 D1 0.10472 -0.00334 0.00000 0.00000 0.00000 0.10472 D2 2.06975 -0.00122 0.00000 0.00731 0.00731 2.07706 D3 2.06974 -0.00122 0.00000 0.00731 0.00731 2.07706 D4 -2.24841 0.00090 0.00000 0.01462 0.01463 -2.23379 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.007816 0.001800 NO RMS Displacement 0.004062 0.001200 NO Predicted change in Energy=-6.794555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.070404 -0.055339 -0.039265 2 7 0 0.024847 -0.003582 0.970989 3 7 0 1.437651 0.003582 1.330549 4 1 0 2.004252 0.055339 0.488736 5 1 0 -0.343431 -0.883973 1.319802 6 1 0 1.594373 0.883974 1.812975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016053 0.000000 3 N 2.038159 1.457859 0.000000 4 H 2.143649 2.038158 1.016053 0.000000 5 H 1.615006 1.016065 1.990006 2.661690 0.000000 6 H 2.661688 1.990002 1.016064 1.615007 2.669070 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.7947582 24.3132335 23.3982709 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2247304675 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.44D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000678 -0.001444 -0.002660 Rot= 1.000000 0.000095 0.000000 -0.000373 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910740123 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000026584 0.002800066 -0.000146494 2 7 -0.000026036 -0.004105626 0.000148179 3 7 -0.000047971 0.004105704 0.000142568 4 1 0.000046688 -0.002800427 -0.000141388 5 1 0.000002971 -0.000001684 -0.000000576 6 1 -0.000002235 0.000001967 -0.000002289 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105704 RMS 0.001658067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002895640 RMS 0.000988872 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 7 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.76D-06 DEPred=-6.79D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 8.4853D-01 5.8840D-02 Trust test= 9.95D-01 RLast= 1.96D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45258 R2 0.00601 0.31023 R3 0.00228 0.00996 0.44528 R4 0.00705 0.00601 0.00228 0.45258 R5 0.00228 0.00996 -0.00025 0.00228 0.44527 A1 -0.00537 0.04410 0.00112 -0.00538 0.00112 A2 0.00276 -0.03051 0.00894 0.00277 0.00894 A3 0.01121 0.05609 0.01131 0.01121 0.01131 A4 -0.00537 0.04410 0.00113 -0.00538 0.00113 A5 0.01121 0.05609 0.01131 0.01121 0.01131 A6 0.00277 -0.03051 0.00895 0.00277 0.00895 D1 -0.01000 -0.03322 -0.00234 -0.01000 -0.00233 D2 0.00004 -0.00198 -0.00024 0.00004 -0.00024 D3 0.00004 -0.00198 -0.00024 0.00004 -0.00024 D4 0.01009 0.02926 0.00186 0.01009 0.00186 A1 A2 A3 A4 A5 A1 0.16974 A2 -0.01620 0.12297 A3 -0.01168 -0.03788 0.17178 A4 0.00974 -0.01620 -0.01168 0.16974 A5 -0.01168 -0.03788 0.01178 -0.01169 0.17179 A6 -0.01619 -0.03703 -0.03788 -0.01619 -0.03789 D1 -0.00114 -0.00389 -0.01798 -0.00114 -0.01799 D2 0.00201 -0.00049 0.00010 0.00201 0.00010 D3 0.00202 -0.00049 0.00010 0.00202 0.00010 D4 0.00517 0.00290 0.01819 0.00517 0.01819 A6 D1 D2 D3 D4 A6 0.12296 D1 -0.00390 0.01781 D2 -0.00049 -0.00142 0.00264 D3 -0.00049 -0.00141 0.00034 0.00264 D4 0.00291 -0.01834 0.00209 0.00209 0.02483 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02922 0.05855 0.13716 0.16000 0.16000 Eigenvalues --- 0.20289 0.37692 0.44553 0.44553 0.44584 Eigenvalues --- 0.467841000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.92221564D-02 Quartic linear search produced a step of -0.00490. Iteration 1 RMS(Cart)= 0.00003922 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92006 0.00000 0.00000 0.00000 0.00000 1.92007 R2 2.75495 0.00000 -0.00001 0.00005 0.00005 2.75500 R3 1.92008 0.00000 -0.00000 0.00000 0.00000 1.92009 R4 1.92006 0.00000 0.00000 0.00000 0.00000 1.92007 R5 1.92008 0.00000 -0.00000 0.00000 0.00000 1.92009 A1 1.91381 0.00041 -0.00000 -0.00005 -0.00005 1.91376 A2 1.83716 0.00105 -0.00003 0.00002 -0.00001 1.83715 A3 1.84506 0.00045 -0.00001 -0.00003 -0.00004 1.84502 A4 1.91381 0.00041 -0.00000 -0.00005 -0.00005 1.91376 A5 1.84506 0.00045 -0.00001 -0.00003 -0.00004 1.84502 A6 1.83716 0.00105 -0.00003 0.00002 -0.00001 1.83715 D1 0.10472 -0.00290 -0.00000 0.00000 0.00000 0.10472 D2 2.07706 -0.00127 -0.00004 -0.00002 -0.00006 2.07700 D3 2.07706 -0.00127 -0.00004 -0.00002 -0.00006 2.07700 D4 -2.23379 0.00036 -0.00007 -0.00004 -0.00011 -2.23390 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000063 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-2.851757D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4579 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0161 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.6532 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 105.2614 -DE/DX = 0.001 ! ! A3 A(3,2,5) 105.7143 -DE/DX = 0.0005 ! ! A4 A(2,3,4) 109.6531 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 105.7141 -DE/DX = 0.0005 ! ! A6 A(4,3,6) 105.2616 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) 5.9999 -DE/DX = -0.0029 ! ! D2 D(1,2,3,6) 119.0067 -DE/DX = -0.0013 ! ! D3 D(5,2,3,4) 119.0067 -DE/DX = -0.0013 ! ! D4 D(5,2,3,6) -127.9865 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00245470 RMS(Int)= 0.00295156 Iteration 2 RMS(Cart)= 0.00001537 RMS(Int)= 0.00295154 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00295154 Iteration 1 RMS(Cart)= 0.00105154 RMS(Int)= 0.00126771 Iteration 2 RMS(Cart)= 0.00045151 RMS(Int)= 0.00141462 Iteration 3 RMS(Cart)= 0.00019409 RMS(Int)= 0.00155328 Iteration 4 RMS(Cart)= 0.00008347 RMS(Int)= 0.00162310 Iteration 5 RMS(Cart)= 0.00003591 RMS(Int)= 0.00165474 Iteration 6 RMS(Cart)= 0.00001545 RMS(Int)= 0.00166862 Iteration 7 RMS(Cart)= 0.00000665 RMS(Int)= 0.00167464 Iteration 8 RMS(Cart)= 0.00000286 RMS(Int)= 0.00167724 Iteration 9 RMS(Cart)= 0.00000123 RMS(Int)= 0.00167836 Iteration 10 RMS(Cart)= 0.00000053 RMS(Int)= 0.00167885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.068242 -0.059800 -0.038755 2 7 0 0.024740 -0.000910 0.971324 3 7 0 1.437585 0.000910 1.330894 4 1 0 2.002109 0.059800 0.488151 5 1 0 -0.343848 -0.881474 1.319374 6 1 0 1.594945 0.881475 1.812798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016057 0.000000 3 N 2.036452 1.457883 0.000000 4 H 2.139693 2.036451 1.016057 0.000000 5 H 1.611093 1.016066 1.988024 2.660911 0.000000 6 H 2.660909 1.988020 1.016065 1.611094 2.666529 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.6861345 24.3306397 23.4168471 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2335004437 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.39D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000106 0.003299 0.000429 Rot= 1.000000 -0.000217 -0.000000 0.000852 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910644938 A.U. after 8 cycles NFock= 8 Conv=0.83D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000028363 0.003126819 -0.000403490 2 7 -0.000513180 -0.004782460 -0.000225157 3 7 0.000558372 0.004782503 0.000047531 4 1 0.000167982 -0.003127114 -0.000367979 5 1 -0.000256942 0.000018461 0.000440072 6 1 0.000015405 -0.000018210 0.000509023 ------------------------------------------------------------------- Cartesian Forces: Max 0.004782503 RMS 0.001926066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003328028 RMS 0.001174607 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 8 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45258 R2 0.00601 0.31023 R3 0.00228 0.00996 0.44528 R4 0.00705 0.00601 0.00228 0.45258 R5 0.00228 0.00996 -0.00025 0.00228 0.44527 A1 -0.00537 0.04410 0.00112 -0.00538 0.00112 A2 0.00276 -0.03051 0.00894 0.00277 0.00894 A3 0.01121 0.05609 0.01131 0.01121 0.01131 A4 -0.00537 0.04410 0.00113 -0.00538 0.00113 A5 0.01121 0.05609 0.01131 0.01121 0.01131 A6 0.00277 -0.03051 0.00895 0.00277 0.00895 D1 -0.01000 -0.03322 -0.00234 -0.01000 -0.00233 D2 0.00004 -0.00198 -0.00024 0.00004 -0.00024 D3 0.00004 -0.00198 -0.00024 0.00004 -0.00024 D4 0.01009 0.02926 0.00186 0.01009 0.00186 A1 A2 A3 A4 A5 A1 0.16974 A2 -0.01620 0.12297 A3 -0.01168 -0.03788 0.17178 A4 0.00974 -0.01620 -0.01168 0.16974 A5 -0.01168 -0.03788 0.01178 -0.01169 0.17179 A6 -0.01619 -0.03703 -0.03788 -0.01619 -0.03789 D1 -0.00114 -0.00389 -0.01798 -0.00114 -0.01799 D2 0.00201 -0.00049 0.00010 0.00201 0.00010 D3 0.00202 -0.00049 0.00010 0.00202 0.00010 D4 0.00517 0.00290 0.01819 0.00517 0.01819 A6 D1 D2 D3 D4 A6 0.12296 D1 -0.00390 0.01781 D2 -0.00049 -0.00142 0.00264 D3 -0.00049 -0.00141 0.00034 0.00264 D4 0.00291 -0.01834 0.00209 0.00209 0.02483 ITU= 0 Eigenvalues --- 0.02930 0.05914 0.13707 0.16000 0.16000 Eigenvalues --- 0.20290 0.37685 0.44553 0.44553 0.44586 Eigenvalues --- 0.467861000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37835395D-05 EMin= 2.92988115D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00407071 RMS(Int)= 0.00001744 Iteration 2 RMS(Cart)= 0.00001440 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92007 0.00022 0.00000 -0.00000 -0.00000 1.92007 R2 2.75500 0.00077 0.00000 0.00128 0.00128 2.75628 R3 1.92009 0.00023 0.00000 0.00012 0.00012 1.92021 R4 1.92007 0.00022 0.00000 -0.00000 -0.00000 1.92007 R5 1.92009 0.00023 0.00000 0.00012 0.00012 1.92021 A1 1.91128 0.00050 0.00000 0.00083 0.00083 1.91211 A2 1.83082 0.00132 0.00000 0.00522 0.00521 1.83603 A3 1.84227 0.00073 0.00000 0.00190 0.00190 1.84417 A4 1.91128 0.00050 0.00000 0.00083 0.00083 1.91211 A5 1.84226 0.00073 0.00000 0.00190 0.00190 1.84416 A6 1.83082 0.00132 0.00000 0.00522 0.00521 1.83603 D1 0.12217 -0.00333 0.00000 0.00000 0.00000 0.12217 D2 2.08465 -0.00122 0.00000 0.00733 0.00734 2.09198 D3 2.08465 -0.00122 0.00000 0.00733 0.00734 2.09198 D4 -2.23606 0.00090 0.00000 0.01467 0.01467 -2.22139 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.007815 0.001800 NO RMS Displacement 0.004071 0.001200 NO Predicted change in Energy=-6.862327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.068777 -0.061522 -0.040843 2 7 0 0.024951 -0.002095 0.969133 3 7 0 1.438446 0.002095 1.328869 4 1 0 2.003578 0.061522 0.486573 5 1 0 -0.345618 -0.879530 1.323119 6 1 0 1.594708 0.879531 1.816934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016055 0.000000 3 N 2.037616 1.458559 0.000000 4 H 2.141953 2.037615 1.016055 0.000000 5 H 1.614364 1.016130 1.990020 2.665353 0.000000 6 H 2.665351 1.990017 1.016129 1.614364 2.665148 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.7228967 24.3131229 23.3766303 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2168533544 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.42D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000676 -0.001464 -0.002656 Rot= 1.000000 0.000096 0.000000 -0.000378 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910651767 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000037963 0.002787070 -0.000168051 2 7 -0.000039981 -0.004079736 0.000169049 3 7 -0.000045687 0.004079805 0.000167545 4 1 0.000046982 -0.002787381 -0.000165802 5 1 0.000002926 -0.000001674 -0.000000537 6 1 -0.000002203 0.000001916 -0.000002203 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079805 RMS 0.001649007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002881817 RMS 0.000984760 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 8 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.83D-06 DEPred=-6.86D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 8.4853D-01 5.9048D-02 Trust test= 9.95D-01 RLast= 1.97D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45255 R2 0.00590 0.30982 R3 0.00226 0.00987 0.44526 R4 0.00703 0.00590 0.00226 0.45255 R5 0.00226 0.00987 -0.00027 0.00225 0.44525 A1 -0.00534 0.04422 0.00116 -0.00534 0.00116 A2 0.00275 -0.03056 0.00894 0.00276 0.00894 A3 0.01122 0.05612 0.01133 0.01123 0.01133 A4 -0.00534 0.04422 0.00116 -0.00534 0.00116 A5 0.01123 0.05612 0.01133 0.01123 0.01133 A6 0.00276 -0.03056 0.00894 0.00276 0.00895 D1 -0.01001 -0.03321 -0.00235 -0.01001 -0.00235 D2 0.00004 -0.00202 -0.00025 0.00003 -0.00025 D3 0.00003 -0.00202 -0.00024 0.00003 -0.00024 D4 0.01008 0.02918 0.00186 0.01008 0.00186 A1 A2 A3 A4 A5 A1 0.16977 A2 -0.01614 0.12299 A3 -0.01161 -0.03783 0.17186 A4 0.00977 -0.01614 -0.01162 0.16977 A5 -0.01162 -0.03783 0.01186 -0.01162 0.17186 A6 -0.01613 -0.03702 -0.03783 -0.01613 -0.03784 D1 -0.00124 -0.00395 -0.01809 -0.00124 -0.01809 D2 0.00201 -0.00050 0.00010 0.00201 0.00010 D3 0.00202 -0.00050 0.00010 0.00202 0.00010 D4 0.00528 0.00295 0.01828 0.00528 0.01828 A6 D1 D2 D3 D4 A6 0.12298 D1 -0.00395 0.01794 D2 -0.00050 -0.00141 0.00264 D3 -0.00050 -0.00141 0.00034 0.00264 D4 0.00295 -0.01845 0.00208 0.00208 0.02492 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02941 0.05878 0.13691 0.16000 0.16000 Eigenvalues --- 0.20287 0.37683 0.44553 0.44553 0.44583 Eigenvalues --- 0.467711000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.94109012D-02 Quartic linear search produced a step of -0.00472. Iteration 1 RMS(Cart)= 0.00003834 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92007 0.00000 0.00000 0.00000 0.00000 1.92007 R2 2.75628 0.00000 -0.00001 0.00005 0.00004 2.75632 R3 1.92021 0.00000 -0.00000 0.00000 0.00000 1.92021 R4 1.92007 0.00000 0.00000 0.00000 0.00000 1.92007 R5 1.92021 0.00000 -0.00000 0.00000 0.00000 1.92021 A1 1.91211 0.00040 -0.00000 -0.00005 -0.00005 1.91206 A2 1.83603 0.00105 -0.00002 0.00001 -0.00001 1.83602 A3 1.84417 0.00045 -0.00001 -0.00003 -0.00004 1.84413 A4 1.91211 0.00040 -0.00000 -0.00005 -0.00005 1.91206 A5 1.84416 0.00045 -0.00001 -0.00003 -0.00004 1.84412 A6 1.83603 0.00105 -0.00002 0.00002 -0.00001 1.83602 D1 0.12217 -0.00288 -0.00000 0.00000 0.00000 0.12217 D2 2.09198 -0.00126 -0.00003 -0.00002 -0.00005 2.09193 D3 2.09198 -0.00126 -0.00003 -0.00002 -0.00005 2.09193 D4 -2.22139 0.00035 -0.00007 -0.00004 -0.00011 -2.22150 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000062 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-2.871525D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4586 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0161 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.556 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 105.1969 -DE/DX = 0.001 ! ! A3 A(3,2,5) 105.6631 -DE/DX = 0.0005 ! ! A4 A(2,3,4) 109.5559 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 105.6628 -DE/DX = 0.0005 ! ! A6 A(4,3,6) 105.197 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) 6.9999 -DE/DX = -0.0029 ! ! D2 D(1,2,3,6) 119.8619 -DE/DX = -0.0013 ! ! D3 D(5,2,3,4) 119.8619 -DE/DX = -0.0013 ! ! D4 D(5,2,3,6) -127.2761 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00245053 RMS(Int)= 0.00295398 Iteration 2 RMS(Cart)= 0.00001534 RMS(Int)= 0.00295395 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00295395 Iteration 1 RMS(Cart)= 0.00105150 RMS(Int)= 0.00127081 Iteration 2 RMS(Cart)= 0.00045223 RMS(Int)= 0.00141812 Iteration 3 RMS(Cart)= 0.00019471 RMS(Int)= 0.00155743 Iteration 4 RMS(Cart)= 0.00008388 RMS(Int)= 0.00162770 Iteration 5 RMS(Cart)= 0.00003614 RMS(Int)= 0.00165959 Iteration 6 RMS(Cart)= 0.00001557 RMS(Int)= 0.00167361 Iteration 7 RMS(Cart)= 0.00000671 RMS(Int)= 0.00167970 Iteration 8 RMS(Cart)= 0.00000289 RMS(Int)= 0.00168234 Iteration 9 RMS(Cart)= 0.00000125 RMS(Int)= 0.00168348 Iteration 10 RMS(Cart)= 0.00000054 RMS(Int)= 0.00168397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.066670 -0.065993 -0.040297 2 7 0 0.024858 0.000584 0.969439 3 7 0 1.438382 -0.000584 1.329182 4 1 0 2.001466 0.065993 0.486045 5 1 0 -0.346030 -0.877021 1.322675 6 1 0 1.595282 0.877021 1.816741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016059 0.000000 3 N 2.035910 1.458584 0.000000 4 H 2.138139 2.035909 1.016059 0.000000 5 H 1.610435 1.016131 1.988041 2.664575 0.000000 6 H 2.664573 1.988038 1.016131 1.610436 2.662603 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.6159712 24.3301669 23.3954042 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2256140886 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.36D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000097 0.003310 0.000391 Rot= 1.000000 -0.000218 -0.000000 0.000855 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910556899 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000043360 0.003112057 -0.000430154 2 7 -0.000524295 -0.004757663 -0.000201366 3 7 0.000556767 0.004757693 0.000073716 4 1 0.000167544 -0.003112300 -0.000398593 5 1 -0.000257342 0.000023350 0.000443843 6 1 0.000013966 -0.000023138 0.000512554 ------------------------------------------------------------------- Cartesian Forces: Max 0.004757693 RMS 0.001917380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003313636 RMS 0.001170446 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 9 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45255 R2 0.00590 0.30982 R3 0.00226 0.00987 0.44526 R4 0.00703 0.00590 0.00226 0.45255 R5 0.00226 0.00987 -0.00027 0.00225 0.44525 A1 -0.00534 0.04422 0.00116 -0.00534 0.00116 A2 0.00275 -0.03056 0.00894 0.00276 0.00894 A3 0.01122 0.05612 0.01133 0.01123 0.01133 A4 -0.00534 0.04422 0.00116 -0.00534 0.00116 A5 0.01123 0.05612 0.01133 0.01123 0.01133 A6 0.00276 -0.03056 0.00894 0.00276 0.00895 D1 -0.01001 -0.03321 -0.00235 -0.01001 -0.00235 D2 0.00004 -0.00202 -0.00025 0.00003 -0.00025 D3 0.00003 -0.00202 -0.00024 0.00003 -0.00024 D4 0.01008 0.02918 0.00186 0.01008 0.00186 A1 A2 A3 A4 A5 A1 0.16977 A2 -0.01614 0.12299 A3 -0.01161 -0.03783 0.17186 A4 0.00977 -0.01614 -0.01162 0.16977 A5 -0.01162 -0.03783 0.01186 -0.01162 0.17186 A6 -0.01613 -0.03702 -0.03783 -0.01613 -0.03784 D1 -0.00124 -0.00395 -0.01809 -0.00124 -0.01809 D2 0.00201 -0.00050 0.00010 0.00201 0.00010 D3 0.00202 -0.00050 0.00010 0.00202 0.00010 D4 0.00528 0.00295 0.01828 0.00528 0.01828 A6 D1 D2 D3 D4 A6 0.12298 D1 -0.00395 0.01794 D2 -0.00050 -0.00141 0.00264 D3 -0.00050 -0.00141 0.00034 0.00264 D4 0.00295 -0.01845 0.00208 0.00208 0.02492 ITU= 0 Eigenvalues --- 0.02949 0.05936 0.13681 0.16000 0.16000 Eigenvalues --- 0.20288 0.37676 0.44553 0.44553 0.44585 Eigenvalues --- 0.467721000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.39182552D-05 EMin= 2.94877531D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00407970 RMS(Int)= 0.00001754 Iteration 2 RMS(Cart)= 0.00001447 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92007 0.00022 0.00000 -0.00000 -0.00000 1.92007 R2 2.75632 0.00076 0.00000 0.00127 0.00127 2.75760 R3 1.92021 0.00023 0.00000 0.00012 0.00012 1.92033 R4 1.92007 0.00022 0.00000 -0.00000 -0.00000 1.92007 R5 1.92021 0.00023 0.00000 0.00012 0.00012 1.92033 A1 1.90959 0.00050 0.00000 0.00081 0.00081 1.91040 A2 1.82967 0.00132 0.00000 0.00526 0.00526 1.83493 A3 1.84138 0.00073 0.00000 0.00191 0.00190 1.84328 A4 1.90959 0.00050 0.00000 0.00081 0.00081 1.91040 A5 1.84138 0.00073 0.00000 0.00191 0.00190 1.84328 A6 1.82967 0.00132 0.00000 0.00526 0.00525 1.83493 D1 0.13962 -0.00331 0.00000 0.00000 -0.00000 0.13962 D2 2.09959 -0.00121 0.00000 0.00735 0.00736 2.10694 D3 2.09959 -0.00121 0.00000 0.00735 0.00736 2.10694 D4 -2.22364 0.00089 0.00000 0.01471 0.01471 -2.20892 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.007814 0.001800 NO RMS Displacement 0.004080 0.001200 NO Predicted change in Energy=-6.938674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.067172 -0.067729 -0.042383 2 7 0 0.025067 -0.000616 0.967252 3 7 0 1.439243 0.000616 1.327161 4 1 0 2.002904 0.067729 0.484453 5 1 0 -0.347786 -0.875044 1.326427 6 1 0 1.595032 0.875044 1.820876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016059 0.000000 3 N 2.037059 1.459257 0.000000 4 H 2.140356 2.037058 1.016059 0.000000 5 H 1.613735 1.016194 1.990039 2.668986 0.000000 6 H 2.668984 1.990036 1.016193 1.613736 2.661170 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.6504053 24.3129791 23.3552585 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2090242941 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.40D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000675 -0.001483 -0.002651 Rot= 1.000000 0.000098 0.000000 -0.000383 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910563805 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000049132 0.002769482 -0.000189101 2 7 -0.000053591 -0.004047120 0.000189485 3 7 -0.000043490 0.004047178 0.000191985 4 1 0.000047219 -0.002769733 -0.000189661 5 1 0.000002906 -0.000001674 -0.000000548 6 1 -0.000002177 0.000001866 -0.000002160 ------------------------------------------------------------------- Cartesian Forces: Max 0.004047178 RMS 0.001637312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002863500 RMS 0.000979102 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 9 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.91D-06 DEPred=-6.94D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 8.4853D-01 5.9257D-02 Trust test= 9.95D-01 RLast= 1.98D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45252 R2 0.00580 0.30943 R3 0.00224 0.00979 0.44524 R4 0.00700 0.00580 0.00223 0.45252 R5 0.00223 0.00978 -0.00029 0.00223 0.44524 A1 -0.00531 0.04433 0.00120 -0.00531 0.00120 A2 0.00274 -0.03061 0.00894 0.00275 0.00894 A3 0.01124 0.05615 0.01135 0.01124 0.01135 A4 -0.00530 0.04433 0.00120 -0.00531 0.00120 A5 0.01124 0.05615 0.01135 0.01124 0.01135 A6 0.00275 -0.03060 0.00894 0.00275 0.00894 D1 -0.01001 -0.03321 -0.00237 -0.01001 -0.00236 D2 0.00003 -0.00205 -0.00026 0.00003 -0.00026 D3 0.00002 -0.00205 -0.00025 0.00002 -0.00025 D4 0.01006 0.02910 0.00186 0.01006 0.00186 A1 A2 A3 A4 A5 A1 0.16981 A2 -0.01609 0.12301 A3 -0.01155 -0.03778 0.17193 A4 0.00981 -0.01609 -0.01155 0.16981 A5 -0.01156 -0.03779 0.01194 -0.01156 0.17194 A6 -0.01608 -0.03700 -0.03779 -0.01608 -0.03779 D1 -0.00133 -0.00400 -0.01819 -0.00133 -0.01819 D2 0.00202 -0.00051 0.00010 0.00202 0.00010 D3 0.00203 -0.00051 0.00010 0.00203 0.00009 D4 0.00538 0.00299 0.01838 0.00538 0.01838 A6 D1 D2 D3 D4 A6 0.12300 D1 -0.00400 0.01806 D2 -0.00051 -0.00140 0.00263 D3 -0.00051 -0.00140 0.00033 0.00263 D4 0.00299 -0.01857 0.00207 0.00207 0.02501 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02960 0.05900 0.13666 0.16000 0.16000 Eigenvalues --- 0.20286 0.37674 0.44553 0.44553 0.44583 Eigenvalues --- 0.467571000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.95950117D-02 Quartic linear search produced a step of -0.00402. Iteration 1 RMS(Cart)= 0.00003551 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92007 0.00000 0.00000 0.00000 0.00000 1.92008 R2 2.75760 0.00000 -0.00001 0.00005 0.00004 2.75764 R3 1.92033 0.00000 -0.00000 0.00000 0.00000 1.92033 R4 1.92007 0.00000 0.00000 0.00000 0.00000 1.92008 R5 1.92033 0.00000 -0.00000 0.00000 0.00000 1.92033 A1 1.91040 0.00040 -0.00000 -0.00004 -0.00005 1.91035 A2 1.83493 0.00104 -0.00002 0.00002 -0.00001 1.83492 A3 1.84328 0.00045 -0.00001 -0.00003 -0.00004 1.84324 A4 1.91040 0.00040 -0.00000 -0.00004 -0.00005 1.91035 A5 1.84328 0.00045 -0.00001 -0.00003 -0.00004 1.84324 A6 1.83493 0.00104 -0.00002 0.00002 -0.00001 1.83492 D1 0.13962 -0.00286 0.00000 0.00000 0.00000 0.13963 D2 2.10694 -0.00126 -0.00003 -0.00002 -0.00005 2.10690 D3 2.10694 -0.00126 -0.00003 -0.00002 -0.00005 2.10690 D4 -2.20892 0.00035 -0.00006 -0.00004 -0.00010 -2.20902 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000060 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-7.917125D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4593 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0162 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0162 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.4578 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 105.1336 -DE/DX = 0.001 ! ! A3 A(3,2,5) 105.6124 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 109.4577 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 105.6122 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 105.1337 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) 7.9998 -DE/DX = -0.0029 ! ! D2 D(1,2,3,6) 120.7189 -DE/DX = -0.0013 ! ! D3 D(5,2,3,4) 120.7189 -DE/DX = -0.0013 ! ! D4 D(5,2,3,6) -126.562 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00244676 RMS(Int)= 0.00295666 Iteration 2 RMS(Cart)= 0.00001530 RMS(Int)= 0.00295664 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00295664 Iteration 1 RMS(Cart)= 0.00105147 RMS(Int)= 0.00127384 Iteration 2 RMS(Cart)= 0.00045295 RMS(Int)= 0.00142156 Iteration 3 RMS(Cart)= 0.00019534 RMS(Int)= 0.00156149 Iteration 4 RMS(Cart)= 0.00008428 RMS(Int)= 0.00163221 Iteration 5 RMS(Cart)= 0.00003637 RMS(Int)= 0.00166436 Iteration 6 RMS(Cart)= 0.00001570 RMS(Int)= 0.00167852 Iteration 7 RMS(Cart)= 0.00000677 RMS(Int)= 0.00168468 Iteration 8 RMS(Cart)= 0.00000292 RMS(Int)= 0.00168735 Iteration 9 RMS(Cart)= 0.00000126 RMS(Int)= 0.00168850 Iteration 10 RMS(Cart)= 0.00000054 RMS(Int)= 0.00168900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.065119 -0.072210 -0.041802 2 7 0 0.024988 0.002069 0.967528 3 7 0 1.439181 -0.002069 1.327441 4 1 0 2.000823 0.072210 0.483982 5 1 0 -0.348192 -0.872522 1.325969 6 1 0 1.595607 0.872522 1.820668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016063 0.000000 3 N 2.035354 1.459280 0.000000 4 H 2.136685 2.035353 1.016063 0.000000 5 H 1.609792 1.016195 1.988063 2.668208 0.000000 6 H 2.668207 1.988060 1.016195 1.609792 2.658620 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.5452536 24.3296787 23.3742322 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2177837879 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.34D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000086 0.003321 0.000351 Rot= 1.000000 -0.000218 -0.000000 0.000858 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910469388 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000058066 0.003092574 -0.000456289 2 7 -0.000535021 -0.004725828 -0.000177752 3 7 0.000554903 0.004725844 0.000099567 4 1 0.000167110 -0.003092757 -0.000428598 5 1 -0.000257630 0.000028129 0.000447302 6 1 0.000012572 -0.000027962 0.000515770 ------------------------------------------------------------------- Cartesian Forces: Max 0.004725844 RMS 0.001905974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003294695 RMS 0.001164750 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 10 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45252 R2 0.00580 0.30943 R3 0.00224 0.00979 0.44524 R4 0.00700 0.00580 0.00223 0.45252 R5 0.00223 0.00978 -0.00029 0.00223 0.44524 A1 -0.00531 0.04433 0.00120 -0.00531 0.00120 A2 0.00274 -0.03061 0.00894 0.00275 0.00894 A3 0.01124 0.05615 0.01135 0.01124 0.01135 A4 -0.00530 0.04433 0.00120 -0.00531 0.00120 A5 0.01124 0.05615 0.01135 0.01124 0.01135 A6 0.00275 -0.03060 0.00894 0.00275 0.00894 D1 -0.01001 -0.03321 -0.00237 -0.01001 -0.00236 D2 0.00003 -0.00205 -0.00026 0.00003 -0.00026 D3 0.00002 -0.00205 -0.00025 0.00002 -0.00025 D4 0.01006 0.02910 0.00186 0.01006 0.00186 A1 A2 A3 A4 A5 A1 0.16981 A2 -0.01609 0.12301 A3 -0.01155 -0.03778 0.17193 A4 0.00981 -0.01609 -0.01155 0.16981 A5 -0.01156 -0.03779 0.01194 -0.01156 0.17194 A6 -0.01608 -0.03700 -0.03779 -0.01608 -0.03779 D1 -0.00133 -0.00400 -0.01819 -0.00133 -0.01819 D2 0.00202 -0.00051 0.00010 0.00202 0.00010 D3 0.00203 -0.00051 0.00010 0.00203 0.00009 D4 0.00538 0.00299 0.01838 0.00538 0.01838 A6 D1 D2 D3 D4 A6 0.12300 D1 -0.00400 0.01806 D2 -0.00051 -0.00140 0.00263 D3 -0.00051 -0.00140 0.00033 0.00263 D4 0.00299 -0.01857 0.00207 0.00207 0.02501 ITU= 0 Eigenvalues --- 0.02967 0.05958 0.13656 0.16000 0.16000 Eigenvalues --- 0.20287 0.37667 0.44553 0.44553 0.44585 Eigenvalues --- 0.467591000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40372211D-05 EMin= 2.96720075D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00408637 RMS(Int)= 0.00001761 Iteration 2 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92008 0.00022 0.00000 0.00000 0.00000 1.92008 R2 2.75764 0.00075 0.00000 0.00127 0.00127 2.75891 R3 1.92033 0.00023 0.00000 0.00012 0.00012 1.92045 R4 1.92008 0.00022 0.00000 0.00000 0.00000 1.92008 R5 1.92033 0.00023 0.00000 0.00012 0.00012 1.92045 A1 1.90788 0.00049 0.00000 0.00079 0.00079 1.90867 A2 1.82855 0.00133 0.00000 0.00530 0.00529 1.83384 A3 1.84050 0.00072 0.00000 0.00191 0.00191 1.84241 A4 1.90788 0.00049 0.00000 0.00079 0.00079 1.90867 A5 1.84050 0.00072 0.00000 0.00191 0.00191 1.84241 A6 1.82855 0.00133 0.00000 0.00530 0.00529 1.83384 D1 0.15708 -0.00329 0.00000 0.00000 -0.00000 0.15708 D2 2.11456 -0.00120 0.00000 0.00737 0.00737 2.12193 D3 2.11456 -0.00120 0.00000 0.00737 0.00737 2.12193 D4 -2.21114 0.00089 0.00000 0.01474 0.01475 -2.19639 Item Value Threshold Converged? Maximum Force 0.000753 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.007807 0.001800 NO RMS Displacement 0.004086 0.001200 NO Predicted change in Energy=-6.998357D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.065589 -0.073959 -0.043886 2 7 0 0.025195 0.000857 0.965346 3 7 0 1.440043 -0.000856 1.325426 4 1 0 2.002232 0.073959 0.482376 5 1 0 -0.349935 -0.870513 1.329725 6 1 0 1.595343 0.870513 1.824800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016065 0.000000 3 N 2.036488 1.459950 0.000000 4 H 2.138858 2.036487 1.016065 0.000000 5 H 1.613120 1.016258 1.990060 2.672586 0.000000 6 H 2.672585 1.990058 1.016257 1.613121 2.657137 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.5772904 24.3128146 23.3341692 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2012508334 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.38D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000673 -0.001501 -0.002644 Rot= 1.000000 0.000099 0.000000 -0.000388 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910476354 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000060042 0.002747526 -0.000209615 2 7 -0.000066883 -0.004008194 0.000209338 3 7 -0.000041299 0.004008238 0.000215767 4 1 0.000047433 -0.002747711 -0.000212919 5 1 0.000002851 -0.000001676 -0.000000518 6 1 -0.000002144 0.000001817 -0.000002054 ------------------------------------------------------------------- Cartesian Forces: Max 0.004008238 RMS 0.001623133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002840941 RMS 0.000971982 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 10 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.97D-06 DEPred=-7.00D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 8.4853D-01 5.9430D-02 Trust test= 9.95D-01 RLast= 1.98D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45250 R2 0.00570 0.30906 R3 0.00221 0.00970 0.44523 R4 0.00697 0.00570 0.00221 0.45250 R5 0.00221 0.00970 -0.00030 0.00221 0.44522 A1 -0.00527 0.04444 0.00124 -0.00528 0.00124 A2 0.00273 -0.03065 0.00893 0.00274 0.00894 A3 0.01125 0.05618 0.01137 0.01125 0.01137 A4 -0.00527 0.04444 0.00124 -0.00528 0.00124 A5 0.01125 0.05618 0.01137 0.01125 0.01137 A6 0.00274 -0.03065 0.00894 0.00274 0.00894 D1 -0.01001 -0.03320 -0.00238 -0.01001 -0.00238 D2 0.00002 -0.00209 -0.00026 0.00002 -0.00027 D3 0.00001 -0.00209 -0.00026 0.00001 -0.00026 D4 0.01004 0.02903 0.00186 0.01004 0.00185 A1 A2 A3 A4 A5 A1 0.16984 A2 -0.01603 0.12303 A3 -0.01149 -0.03773 0.17201 A4 0.00984 -0.01603 -0.01149 0.16984 A5 -0.01149 -0.03774 0.01201 -0.01150 0.17201 A6 -0.01602 -0.03698 -0.03774 -0.01603 -0.03775 D1 -0.00143 -0.00406 -0.01828 -0.00143 -0.01829 D2 0.00203 -0.00051 0.00010 0.00203 0.00010 D3 0.00203 -0.00051 0.00009 0.00203 0.00009 D4 0.00549 0.00303 0.01847 0.00549 0.01847 A6 D1 D2 D3 D4 A6 0.12302 D1 -0.00406 0.01819 D2 -0.00051 -0.00139 0.00263 D3 -0.00051 -0.00139 0.00033 0.00263 D4 0.00303 -0.01868 0.00206 0.00206 0.02509 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02977 0.05922 0.13641 0.16000 0.16000 Eigenvalues --- 0.20284 0.37666 0.44553 0.44553 0.44582 Eigenvalues --- 0.467441000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.97742932D-02 Quartic linear search produced a step of -0.00385. Iteration 1 RMS(Cart)= 0.00003464 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92008 0.00000 -0.00000 0.00000 0.00000 1.92009 R2 2.75891 0.00000 -0.00000 0.00005 0.00004 2.75895 R3 1.92045 0.00000 -0.00000 0.00000 0.00000 1.92045 R4 1.92008 0.00000 -0.00000 0.00000 0.00000 1.92009 R5 1.92045 0.00000 -0.00000 0.00000 0.00000 1.92045 A1 1.90867 0.00040 -0.00000 -0.00004 -0.00005 1.90862 A2 1.83384 0.00104 -0.00002 0.00002 -0.00001 1.83384 A3 1.84241 0.00044 -0.00001 -0.00003 -0.00004 1.84237 A4 1.90867 0.00040 -0.00000 -0.00004 -0.00005 1.90862 A5 1.84241 0.00044 -0.00001 -0.00003 -0.00004 1.84237 A6 1.83384 0.00104 -0.00002 0.00002 -0.00001 1.83384 D1 0.15708 -0.00284 0.00000 0.00000 0.00000 0.15708 D2 2.12193 -0.00125 -0.00003 -0.00002 -0.00005 2.12189 D3 2.12193 -0.00125 -0.00003 -0.00002 -0.00005 2.12189 D4 -2.19639 0.00034 -0.00006 -0.00004 -0.00009 -2.19649 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000059 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-7.877574D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.46 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0163 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0163 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.3587 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 105.0714 -DE/DX = 0.001 ! ! A3 A(3,2,5) 105.5623 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 109.3586 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 105.5622 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 105.0715 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) 8.9998 -DE/DX = -0.0028 ! ! D2 D(1,2,3,6) 121.5779 -DE/DX = -0.0012 ! ! D3 D(5,2,3,4) 121.5779 -DE/DX = -0.0012 ! ! D4 D(5,2,3,6) -125.844 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00244291 RMS(Int)= 0.00295904 Iteration 2 RMS(Cart)= 0.00001527 RMS(Int)= 0.00295901 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00295901 Iteration 1 RMS(Cart)= 0.00105154 RMS(Int)= 0.00127689 Iteration 2 RMS(Cart)= 0.00045371 RMS(Int)= 0.00142503 Iteration 3 RMS(Cart)= 0.00019597 RMS(Int)= 0.00156559 Iteration 4 RMS(Cart)= 0.00008469 RMS(Int)= 0.00163675 Iteration 5 RMS(Cart)= 0.00003660 RMS(Int)= 0.00166916 Iteration 6 RMS(Cart)= 0.00001582 RMS(Int)= 0.00168345 Iteration 7 RMS(Cart)= 0.00000684 RMS(Int)= 0.00168968 Iteration 8 RMS(Cart)= 0.00000296 RMS(Int)= 0.00169239 Iteration 9 RMS(Cart)= 0.00000128 RMS(Int)= 0.00169356 Iteration 10 RMS(Cart)= 0.00000055 RMS(Int)= 0.00169406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.063590 -0.078449 -0.043269 2 7 0 0.025128 0.003547 0.965592 3 7 0 1.439983 -0.003547 1.325674 4 1 0 2.000182 0.078449 0.481962 5 1 0 -0.350334 -0.867981 1.329251 6 1 0 1.595920 0.867981 1.824575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016069 0.000000 3 N 2.034784 1.459973 0.000000 4 H 2.135331 2.034783 1.016069 0.000000 5 H 1.609160 1.016259 1.988088 2.671807 0.000000 6 H 2.671806 1.988086 1.016258 1.609161 2.654584 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.4738248 24.3291518 23.3533414 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2100011378 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.32D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000076 0.003331 0.000312 Rot= 1.000000 -0.000219 -0.000000 0.000861 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910382521 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000072472 0.003068958 -0.000481831 2 7 -0.000545118 -0.004688181 -0.000154842 3 7 0.000552821 0.004688184 0.000124506 4 1 0.000166659 -0.003069076 -0.000457931 5 1 -0.000257918 0.000033057 0.000450943 6 1 0.000011084 -0.000032942 0.000519155 ------------------------------------------------------------------- Cartesian Forces: Max 0.004688184 RMS 0.001892304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003271858 RMS 0.001157760 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 11 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45250 R2 0.00570 0.30906 R3 0.00221 0.00970 0.44523 R4 0.00697 0.00570 0.00221 0.45250 R5 0.00221 0.00970 -0.00030 0.00221 0.44522 A1 -0.00527 0.04444 0.00124 -0.00528 0.00124 A2 0.00273 -0.03065 0.00893 0.00274 0.00894 A3 0.01125 0.05618 0.01137 0.01125 0.01137 A4 -0.00527 0.04444 0.00124 -0.00528 0.00124 A5 0.01125 0.05618 0.01137 0.01125 0.01137 A6 0.00274 -0.03065 0.00894 0.00274 0.00894 D1 -0.01001 -0.03320 -0.00238 -0.01001 -0.00238 D2 0.00002 -0.00209 -0.00026 0.00002 -0.00027 D3 0.00001 -0.00209 -0.00026 0.00001 -0.00026 D4 0.01004 0.02903 0.00186 0.01004 0.00185 A1 A2 A3 A4 A5 A1 0.16984 A2 -0.01603 0.12303 A3 -0.01149 -0.03773 0.17201 A4 0.00984 -0.01603 -0.01149 0.16984 A5 -0.01149 -0.03774 0.01201 -0.01150 0.17201 A6 -0.01602 -0.03698 -0.03774 -0.01603 -0.03775 D1 -0.00143 -0.00406 -0.01828 -0.00143 -0.01829 D2 0.00203 -0.00051 0.00010 0.00203 0.00010 D3 0.00203 -0.00051 0.00009 0.00203 0.00009 D4 0.00549 0.00303 0.01847 0.00549 0.01847 A6 D1 D2 D3 D4 A6 0.12302 D1 -0.00406 0.01819 D2 -0.00051 -0.00139 0.00263 D3 -0.00051 -0.00139 0.00033 0.00263 D4 0.00303 -0.01868 0.00206 0.00206 0.02509 ITU= 0 Eigenvalues --- 0.02985 0.05980 0.13632 0.16000 0.16000 Eigenvalues --- 0.20285 0.37659 0.44553 0.44553 0.44584 Eigenvalues --- 0.467451000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.41709164D-05 EMin= 2.98514429D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00409591 RMS(Int)= 0.00001771 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92009 0.00022 0.00000 0.00001 0.00001 1.92010 R2 2.75895 0.00075 0.00000 0.00126 0.00126 2.76021 R3 1.92045 0.00023 0.00000 0.00012 0.00012 1.92057 R4 1.92009 0.00022 0.00000 0.00001 0.00001 1.92010 R5 1.92045 0.00023 0.00000 0.00012 0.00012 1.92057 A1 1.90616 0.00049 0.00000 0.00077 0.00077 1.90692 A2 1.82744 0.00132 0.00000 0.00534 0.00534 1.83278 A3 1.83964 0.00072 0.00000 0.00191 0.00191 1.84155 A4 1.90616 0.00049 0.00000 0.00077 0.00077 1.90692 A5 1.83963 0.00072 0.00000 0.00191 0.00191 1.84155 A6 1.82744 0.00132 0.00000 0.00534 0.00534 1.83278 D1 0.17453 -0.00327 0.00000 0.00000 -0.00000 0.17453 D2 2.12956 -0.00119 0.00000 0.00739 0.00740 2.13696 D3 2.12956 -0.00119 0.00000 0.00739 0.00740 2.13696 D4 -2.19859 0.00089 0.00000 0.01479 0.01479 -2.18380 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.007805 0.001800 NO RMS Displacement 0.004096 0.001200 NO Predicted change in Energy=-7.065406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.064027 -0.080213 -0.045351 2 7 0 0.025334 0.002321 0.963414 3 7 0 1.440843 -0.002321 1.323663 4 1 0 2.001560 0.080212 0.480342 5 1 0 -0.352064 -0.865939 1.333012 6 1 0 1.595642 0.865939 1.828706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016073 0.000000 3 N 2.035903 1.460640 0.000000 4 H 2.137461 2.035902 1.016073 0.000000 5 H 1.612519 1.016321 1.990085 2.676153 0.000000 6 H 2.676152 1.990083 1.016320 1.612520 2.653049 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.5035905 24.3126402 23.3133730 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1935390621 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.36D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000672 -0.001520 -0.002639 Rot= 1.000000 0.000100 0.000000 -0.000393 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910389555 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000070637 0.002721339 -0.000229432 2 7 -0.000079816 -0.003963171 0.000228508 3 7 -0.000039100 0.003963200 0.000238784 4 1 0.000047594 -0.002721456 -0.000235403 5 1 0.000002812 -0.000001667 -0.000000497 6 1 -0.000002127 0.000001754 -0.000001960 ------------------------------------------------------------------- Cartesian Forces: Max 0.003963200 RMS 0.001606552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002814261 RMS 0.000963439 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 11 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.03D-06 DEPred=-7.07D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 8.4853D-01 5.9644D-02 Trust test= 9.96D-01 RLast= 1.99D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45247 R2 0.00560 0.30871 R3 0.00219 0.00962 0.44521 R4 0.00694 0.00560 0.00219 0.45247 R5 0.00219 0.00962 -0.00032 0.00219 0.44520 A1 -0.00524 0.04454 0.00127 -0.00525 0.00127 A2 0.00272 -0.03069 0.00893 0.00273 0.00893 A3 0.01126 0.05621 0.01139 0.01126 0.01139 A4 -0.00524 0.04454 0.00127 -0.00524 0.00127 A5 0.01126 0.05620 0.01139 0.01126 0.01139 A6 0.00272 -0.03069 0.00894 0.00273 0.00894 D1 -0.01002 -0.03320 -0.00240 -0.01002 -0.00240 D2 0.00001 -0.00212 -0.00027 0.00000 -0.00027 D3 0.00000 -0.00212 -0.00027 0.00000 -0.00027 D4 0.01003 0.02895 0.00186 0.01003 0.00185 A1 A2 A3 A4 A5 A1 0.16987 A2 -0.01598 0.12305 A3 -0.01143 -0.03769 0.17208 A4 0.00987 -0.01598 -0.01143 0.16987 A5 -0.01144 -0.03769 0.01208 -0.01144 0.17208 A6 -0.01597 -0.03696 -0.03769 -0.01597 -0.03770 D1 -0.00152 -0.00412 -0.01838 -0.00152 -0.01838 D2 0.00203 -0.00052 0.00009 0.00203 0.00009 D3 0.00204 -0.00052 0.00009 0.00204 0.00009 D4 0.00559 0.00307 0.01856 0.00559 0.01856 A6 D1 D2 D3 D4 A6 0.12304 D1 -0.00412 0.01832 D2 -0.00052 -0.00139 0.00263 D3 -0.00052 -0.00139 0.00033 0.00263 D4 0.00307 -0.01879 0.00204 0.00204 0.02518 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02995 0.05944 0.13618 0.16000 0.16000 Eigenvalues --- 0.20283 0.37657 0.44553 0.44553 0.44582 Eigenvalues --- 0.467311000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.99489698D-02 Quartic linear search produced a step of -0.00369. Iteration 1 RMS(Cart)= 0.00003378 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92010 0.00000 -0.00000 0.00000 0.00000 1.92010 R2 2.76021 0.00000 -0.00000 0.00005 0.00004 2.76025 R3 1.92057 0.00000 -0.00000 0.00000 0.00000 1.92057 R4 1.92010 0.00000 -0.00000 0.00000 0.00000 1.92010 R5 1.92057 0.00000 -0.00000 0.00000 0.00000 1.92057 A1 1.90692 0.00039 -0.00000 -0.00004 -0.00005 1.90688 A2 1.83278 0.00103 -0.00002 0.00001 -0.00001 1.83277 A3 1.84155 0.00044 -0.00001 -0.00003 -0.00004 1.84151 A4 1.90692 0.00039 -0.00000 -0.00004 -0.00005 1.90688 A5 1.84155 0.00044 -0.00001 -0.00003 -0.00004 1.84151 A6 1.83278 0.00103 -0.00002 0.00002 -0.00001 1.83277 D1 0.17453 -0.00281 0.00000 0.00000 0.00000 0.17453 D2 2.13696 -0.00124 -0.00003 -0.00002 -0.00004 2.13692 D3 2.13696 -0.00124 -0.00003 -0.00002 -0.00004 2.13692 D4 -2.18380 0.00034 -0.00005 -0.00003 -0.00009 -2.18389 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-7.836094D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0163 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0163 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.2587 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 105.0104 -DE/DX = 0.001 ! ! A3 A(3,2,5) 105.5129 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 109.2587 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 105.5128 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 105.0106 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) 9.9998 -DE/DX = -0.0028 ! ! D2 D(1,2,3,6) 122.4388 -DE/DX = -0.0012 ! ! D3 D(5,2,3,4) 122.4387 -DE/DX = -0.0012 ! ! D4 D(5,2,3,6) -125.1223 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00243921 RMS(Int)= 0.00296140 Iteration 2 RMS(Cart)= 0.00001522 RMS(Int)= 0.00296137 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296137 Iteration 1 RMS(Cart)= 0.00105165 RMS(Int)= 0.00127993 Iteration 2 RMS(Cart)= 0.00045448 RMS(Int)= 0.00142847 Iteration 3 RMS(Cart)= 0.00019662 RMS(Int)= 0.00156966 Iteration 4 RMS(Cart)= 0.00008510 RMS(Int)= 0.00164127 Iteration 5 RMS(Cart)= 0.00003684 RMS(Int)= 0.00167393 Iteration 6 RMS(Cart)= 0.00001595 RMS(Int)= 0.00168836 Iteration 7 RMS(Cart)= 0.00000691 RMS(Int)= 0.00169466 Iteration 8 RMS(Cart)= 0.00000299 RMS(Int)= 0.00169740 Iteration 9 RMS(Cart)= 0.00000129 RMS(Int)= 0.00169859 Iteration 10 RMS(Cart)= 0.00000056 RMS(Int)= 0.00169910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.062083 -0.084711 -0.044698 2 7 0 0.025281 0.005018 0.963632 3 7 0 1.440786 -0.005017 1.323879 4 1 0 1.999541 0.084710 0.479986 5 1 0 -0.352456 -0.863397 1.332523 6 1 0 1.596220 0.863397 1.828464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016077 0.000000 3 N 2.034200 1.460663 0.000000 4 H 2.134078 2.034199 1.016077 0.000000 5 H 1.608542 1.016322 1.988117 2.675372 0.000000 6 H 2.675372 1.988115 1.016321 1.608543 2.650493 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.4018074 24.3286126 23.3327422 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2022793326 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.30D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000067 0.003341 0.000274 Rot= 1.000000 -0.000220 -0.000000 0.000863 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910296432 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000086504 0.003041169 -0.000506671 2 7 -0.000554626 -0.004644542 -0.000132506 3 7 0.000550493 0.004644533 0.000148669 4 1 0.000166206 -0.003041225 -0.000486461 5 1 -0.000258149 0.000038008 0.000454513 6 1 0.000009572 -0.000037943 0.000522456 ------------------------------------------------------------------- Cartesian Forces: Max 0.004644542 RMS 0.001876302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003245056 RMS 0.001149438 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 12 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45247 R2 0.00560 0.30871 R3 0.00219 0.00962 0.44521 R4 0.00694 0.00560 0.00219 0.45247 R5 0.00219 0.00962 -0.00032 0.00219 0.44520 A1 -0.00524 0.04454 0.00127 -0.00525 0.00127 A2 0.00272 -0.03069 0.00893 0.00273 0.00893 A3 0.01126 0.05621 0.01139 0.01126 0.01139 A4 -0.00524 0.04454 0.00127 -0.00524 0.00127 A5 0.01126 0.05620 0.01139 0.01126 0.01139 A6 0.00272 -0.03069 0.00894 0.00273 0.00894 D1 -0.01002 -0.03320 -0.00240 -0.01002 -0.00240 D2 0.00001 -0.00212 -0.00027 0.00000 -0.00027 D3 0.00000 -0.00212 -0.00027 0.00000 -0.00027 D4 0.01003 0.02895 0.00186 0.01003 0.00185 A1 A2 A3 A4 A5 A1 0.16987 A2 -0.01598 0.12305 A3 -0.01143 -0.03769 0.17208 A4 0.00987 -0.01598 -0.01143 0.16987 A5 -0.01144 -0.03769 0.01208 -0.01144 0.17208 A6 -0.01597 -0.03696 -0.03769 -0.01597 -0.03770 D1 -0.00152 -0.00412 -0.01838 -0.00152 -0.01838 D2 0.00203 -0.00052 0.00009 0.00203 0.00009 D3 0.00204 -0.00052 0.00009 0.00204 0.00009 D4 0.00559 0.00307 0.01856 0.00559 0.01856 A6 D1 D2 D3 D4 A6 0.12304 D1 -0.00412 0.01832 D2 -0.00052 -0.00139 0.00263 D3 -0.00052 -0.00139 0.00033 0.00263 D4 0.00307 -0.01879 0.00204 0.00204 0.02518 ITU= 0 Eigenvalues --- 0.03003 0.06001 0.13608 0.16000 0.16000 Eigenvalues --- 0.20284 0.37650 0.44553 0.44553 0.44584 Eigenvalues --- 0.467321000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.43037742D-05 EMin= 3.00262484D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00410564 RMS(Int)= 0.00001781 Iteration 2 RMS(Cart)= 0.00001469 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92011 0.00023 0.00000 0.00001 0.00001 1.92012 R2 2.76025 0.00074 0.00000 0.00125 0.00125 2.76150 R3 1.92057 0.00023 0.00000 0.00012 0.00012 1.92069 R4 1.92011 0.00023 0.00000 0.00001 0.00001 1.92012 R5 1.92057 0.00023 0.00000 0.00012 0.00012 1.92068 A1 1.90442 0.00048 0.00000 0.00075 0.00075 1.90517 A2 1.82636 0.00132 0.00000 0.00539 0.00538 1.83173 A3 1.83878 0.00071 0.00000 0.00192 0.00191 1.84070 A4 1.90442 0.00048 0.00000 0.00075 0.00075 1.90517 A5 1.83878 0.00071 0.00000 0.00192 0.00191 1.84070 A6 1.82636 0.00132 0.00000 0.00539 0.00538 1.83174 D1 0.19198 -0.00325 0.00000 0.00000 -0.00000 0.19198 D2 2.14460 -0.00118 0.00000 0.00742 0.00742 2.15202 D3 2.14460 -0.00118 0.00000 0.00742 0.00742 2.15202 D4 -2.18597 0.00089 0.00000 0.01483 0.01484 -2.17113 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.007802 0.001800 NO RMS Displacement 0.004106 0.001200 NO Predicted change in Energy=-7.132060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.062487 -0.086489 -0.046778 2 7 0 0.025484 0.003778 0.961457 3 7 0 1.441646 -0.003778 1.321872 4 1 0 2.000890 0.086489 0.478353 5 1 0 -0.354173 -0.861320 1.336290 6 1 0 1.595928 0.861320 1.832592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016084 0.000000 3 N 2.035303 1.461325 0.000000 4 H 2.136167 2.035303 1.016084 0.000000 5 H 1.611931 1.016383 1.990114 2.679686 0.000000 6 H 2.679686 1.990112 1.016382 1.611932 2.648905 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.4293433 24.3124620 23.2928777 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1858938790 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.34D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000671 -0.001539 -0.002634 Rot= 1.000000 0.000101 0.000000 -0.000398 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910303533 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000080877 0.002691098 -0.000248521 2 7 -0.000092263 -0.003912347 0.000246968 3 7 -0.000036990 0.003912362 0.000260953 4 1 0.000047722 -0.002691151 -0.000257065 5 1 0.000002764 -0.000001662 -0.000000475 6 1 -0.000002110 0.000001699 -0.000001859 ------------------------------------------------------------------- Cartesian Forces: Max 0.003912362 RMS 0.001587678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002783641 RMS 0.000953531 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 12 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.10D-06 DEPred=-7.13D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 8.4853D-01 5.9859D-02 Trust test= 9.96D-01 RLast= 2.00D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45244 R2 0.00550 0.30837 R3 0.00217 0.00955 0.44520 R4 0.00692 0.00550 0.00217 0.45244 R5 0.00217 0.00954 -0.00033 0.00217 0.44519 A1 -0.00521 0.04465 0.00131 -0.00521 0.00131 A2 0.00271 -0.03074 0.00893 0.00272 0.00893 A3 0.01127 0.05623 0.01141 0.01127 0.01141 A4 -0.00521 0.04464 0.00131 -0.00521 0.00131 A5 0.01127 0.05623 0.01140 0.01127 0.01141 A6 0.00271 -0.03074 0.00893 0.00272 0.00894 D1 -0.01002 -0.03320 -0.00242 -0.01002 -0.00241 D2 -0.00001 -0.00216 -0.00028 -0.00001 -0.00028 D3 -0.00001 -0.00216 -0.00028 -0.00001 -0.00028 D4 0.01001 0.02888 0.00186 0.01001 0.00185 A1 A2 A3 A4 A5 A1 0.16990 A2 -0.01593 0.12307 A3 -0.01137 -0.03764 0.17215 A4 0.00990 -0.01593 -0.01138 0.16990 A5 -0.01138 -0.03765 0.01215 -0.01138 0.17215 A6 -0.01592 -0.03694 -0.03765 -0.01592 -0.03766 D1 -0.00161 -0.00417 -0.01848 -0.00161 -0.01848 D2 0.00204 -0.00053 0.00009 0.00204 0.00009 D3 0.00204 -0.00053 0.00009 0.00204 0.00008 D4 0.00569 0.00311 0.01865 0.00569 0.01865 A6 D1 D2 D3 D4 A6 0.12306 D1 -0.00417 0.01845 D2 -0.00053 -0.00138 0.00262 D3 -0.00053 -0.00138 0.00032 0.00263 D4 0.00311 -0.01891 0.00203 0.00203 0.02526 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03012 0.05965 0.13594 0.16000 0.16000 Eigenvalues --- 0.20281 0.37649 0.44553 0.44553 0.44582 Eigenvalues --- 0.467181000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.01187927D-02 Quartic linear search produced a step of -0.00353. Iteration 1 RMS(Cart)= 0.00003288 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92012 0.00000 -0.00000 0.00000 0.00000 1.92012 R2 2.76150 0.00000 -0.00000 0.00005 0.00004 2.76154 R3 1.92069 0.00000 -0.00000 0.00000 0.00000 1.92069 R4 1.92012 0.00000 -0.00000 0.00000 0.00000 1.92012 R5 1.92068 0.00000 -0.00000 0.00000 0.00000 1.92069 A1 1.90517 0.00039 -0.00000 -0.00004 -0.00005 1.90512 A2 1.83173 0.00102 -0.00002 0.00001 -0.00000 1.83173 A3 1.84070 0.00043 -0.00001 -0.00003 -0.00004 1.84066 A4 1.90517 0.00039 -0.00000 -0.00004 -0.00005 1.90512 A5 1.84070 0.00043 -0.00001 -0.00003 -0.00004 1.84066 A6 1.83174 0.00102 -0.00002 0.00001 -0.00000 1.83173 D1 0.19198 -0.00278 0.00000 0.00000 0.00000 0.19198 D2 2.15202 -0.00123 -0.00003 -0.00002 -0.00004 2.15198 D3 2.15202 -0.00123 -0.00003 -0.00002 -0.00004 2.15197 D4 -2.17113 0.00033 -0.00005 -0.00003 -0.00009 -2.17122 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-7.785799D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4613 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0164 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0164 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.158 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 104.9506 -DE/DX = 0.001 ! ! A3 A(3,2,5) 105.4641 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 109.158 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 105.4641 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 104.9507 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) 10.9998 -DE/DX = -0.0028 ! ! D2 D(1,2,3,6) 123.3016 -DE/DX = -0.0012 ! ! D3 D(5,2,3,4) 123.3015 -DE/DX = -0.0012 ! ! D4 D(5,2,3,6) -124.3967 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00243567 RMS(Int)= 0.00296373 Iteration 2 RMS(Cart)= 0.00001518 RMS(Int)= 0.00296371 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296371 Iteration 1 RMS(Cart)= 0.00105182 RMS(Int)= 0.00128294 Iteration 2 RMS(Cart)= 0.00045527 RMS(Int)= 0.00143188 Iteration 3 RMS(Cart)= 0.00019727 RMS(Int)= 0.00157370 Iteration 4 RMS(Cart)= 0.00008551 RMS(Int)= 0.00164575 Iteration 5 RMS(Cart)= 0.00003708 RMS(Int)= 0.00167867 Iteration 6 RMS(Cart)= 0.00001608 RMS(Int)= 0.00169324 Iteration 7 RMS(Cart)= 0.00000697 RMS(Int)= 0.00169961 Iteration 8 RMS(Cart)= 0.00000302 RMS(Int)= 0.00170238 Iteration 9 RMS(Cart)= 0.00000131 RMS(Int)= 0.00170359 Iteration 10 RMS(Cart)= 0.00000057 RMS(Int)= 0.00170411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.060598 -0.090995 -0.046089 2 7 0 0.025444 0.006480 0.961646 3 7 0 1.441591 -0.006479 1.322056 4 1 0 1.998902 0.090994 0.478055 5 1 0 -0.354557 -0.858769 1.335785 6 1 0 1.596507 0.858769 1.832333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016088 0.000000 3 N 2.033602 1.461347 0.000000 4 H 2.132929 2.033602 1.016087 0.000000 5 H 1.607938 1.016384 1.988149 2.678903 0.000000 6 H 2.678903 1.988148 1.016384 1.607939 2.646346 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.3292342 24.3280705 23.3124447 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1946243984 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.29D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000057 0.003351 0.000235 Rot= 1.000000 -0.000220 -0.000000 0.000866 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910211241 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000100113 0.003009390 -0.000530728 2 7 -0.000563500 -0.004595217 -0.000110824 3 7 0.000547917 0.004595197 0.000171963 4 1 0.000165756 -0.003009388 -0.000514095 5 1 -0.000258326 0.000042980 0.000458012 6 1 0.000008042 -0.000042963 0.000525671 ------------------------------------------------------------------- Cartesian Forces: Max 0.004595217 RMS 0.001858081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003214468 RMS 0.001139844 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 13 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45244 R2 0.00550 0.30837 R3 0.00217 0.00955 0.44520 R4 0.00692 0.00550 0.00217 0.45244 R5 0.00217 0.00954 -0.00033 0.00217 0.44519 A1 -0.00521 0.04465 0.00131 -0.00521 0.00131 A2 0.00271 -0.03074 0.00893 0.00272 0.00893 A3 0.01127 0.05623 0.01141 0.01127 0.01141 A4 -0.00521 0.04464 0.00131 -0.00521 0.00131 A5 0.01127 0.05623 0.01140 0.01127 0.01141 A6 0.00271 -0.03074 0.00893 0.00272 0.00894 D1 -0.01002 -0.03320 -0.00242 -0.01002 -0.00241 D2 -0.00001 -0.00216 -0.00028 -0.00001 -0.00028 D3 -0.00001 -0.00216 -0.00028 -0.00001 -0.00028 D4 0.01001 0.02888 0.00186 0.01001 0.00185 A1 A2 A3 A4 A5 A1 0.16990 A2 -0.01593 0.12307 A3 -0.01137 -0.03764 0.17215 A4 0.00990 -0.01593 -0.01138 0.16990 A5 -0.01138 -0.03765 0.01215 -0.01138 0.17215 A6 -0.01592 -0.03694 -0.03765 -0.01592 -0.03766 D1 -0.00161 -0.00417 -0.01848 -0.00161 -0.01848 D2 0.00204 -0.00053 0.00009 0.00204 0.00009 D3 0.00204 -0.00053 0.00009 0.00204 0.00008 D4 0.00569 0.00311 0.01865 0.00569 0.01865 A6 D1 D2 D3 D4 A6 0.12306 D1 -0.00417 0.01845 D2 -0.00053 -0.00138 0.00262 D3 -0.00053 -0.00138 0.00032 0.00263 D4 0.00311 -0.01891 0.00203 0.00203 0.02526 ITU= 0 Eigenvalues --- 0.03020 0.06022 0.13584 0.16000 0.16000 Eigenvalues --- 0.20282 0.37642 0.44553 0.44553 0.44584 Eigenvalues --- 0.467201000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44358289D-05 EMin= 3.01961772D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00411556 RMS(Int)= 0.00001792 Iteration 2 RMS(Cart)= 0.00001477 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92013 0.00023 0.00000 0.00002 0.00002 1.92014 R2 2.76155 0.00073 0.00000 0.00124 0.00124 2.76279 R3 1.92069 0.00023 0.00000 0.00011 0.00011 1.92080 R4 1.92013 0.00023 0.00000 0.00002 0.00002 1.92014 R5 1.92069 0.00023 0.00000 0.00011 0.00011 1.92080 A1 1.90267 0.00047 0.00000 0.00073 0.00073 1.90339 A2 1.82529 0.00132 0.00000 0.00543 0.00542 1.83071 A3 1.83794 0.00071 0.00000 0.00192 0.00192 1.83986 A4 1.90267 0.00047 0.00000 0.00073 0.00073 1.90339 A5 1.83794 0.00071 0.00000 0.00192 0.00192 1.83986 A6 1.82529 0.00132 0.00000 0.00543 0.00542 1.83071 D1 0.20944 -0.00321 0.00000 0.00000 -0.00000 0.20944 D2 2.15967 -0.00117 0.00000 0.00744 0.00744 2.16711 D3 2.15967 -0.00117 0.00000 0.00744 0.00744 2.16711 D4 -2.17329 0.00088 0.00000 0.01488 0.01488 -2.15840 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.007798 0.001800 NO RMS Displacement 0.004116 0.001200 NO Predicted change in Energy=-7.198333D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.060970 -0.092789 -0.048167 2 7 0 0.025647 0.005227 0.959476 3 7 0 1.442450 -0.005226 1.320053 4 1 0 2.000221 0.092788 0.476408 5 1 0 -0.356260 -0.856658 1.339556 6 1 0 1.596200 0.856658 1.836460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016097 0.000000 3 N 2.034690 1.462004 0.000000 4 H 2.134977 2.034690 1.016097 0.000000 5 H 1.611356 1.016444 1.990145 2.683184 0.000000 6 H 2.683184 1.990144 1.016444 1.611357 2.644705 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.3545832 24.3122899 23.2726939 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1783214338 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.32D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000669 -0.001558 -0.002629 Rot= 1.000000 0.000102 -0.000000 -0.000403 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910218409 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000090718 0.002656989 -0.000266790 2 7 -0.000104196 -0.003856031 0.000264627 3 7 -0.000034951 0.003856034 0.000282179 4 1 0.000047813 -0.002656984 -0.000277805 5 1 0.000002712 -0.000001655 -0.000000452 6 1 -0.000002096 0.000001648 -0.000001758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003856034 RMS 0.001566627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002749264 RMS 0.000942320 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 13 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.17D-06 DEPred=-7.20D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 8.4853D-01 6.0075D-02 Trust test= 9.96D-01 RLast= 2.00D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45241 R2 0.00540 0.30804 R3 0.00215 0.00947 0.44518 R4 0.00689 0.00541 0.00215 0.45241 R5 0.00215 0.00947 -0.00035 0.00214 0.44518 A1 -0.00518 0.04474 0.00134 -0.00518 0.00134 A2 0.00270 -0.03078 0.00893 0.00271 0.00893 A3 0.01128 0.05625 0.01142 0.01128 0.01143 A4 -0.00518 0.04474 0.00134 -0.00518 0.00134 A5 0.01128 0.05625 0.01142 0.01128 0.01142 A6 0.00270 -0.03078 0.00893 0.00271 0.00894 D1 -0.01003 -0.03320 -0.00244 -0.01002 -0.00243 D2 -0.00002 -0.00219 -0.00029 -0.00002 -0.00029 D3 -0.00002 -0.00219 -0.00029 -0.00002 -0.00029 D4 0.00999 0.02881 0.00186 0.00999 0.00185 A1 A2 A3 A4 A5 A1 0.16993 A2 -0.01588 0.12309 A3 -0.01132 -0.03760 0.17221 A4 0.00993 -0.01588 -0.01132 0.16993 A5 -0.01132 -0.03760 0.01221 -0.01133 0.17222 A6 -0.01587 -0.03692 -0.03760 -0.01587 -0.03761 D1 -0.00169 -0.00423 -0.01857 -0.00169 -0.01857 D2 0.00204 -0.00054 0.00009 0.00204 0.00008 D3 0.00205 -0.00054 0.00008 0.00205 0.00008 D4 0.00578 0.00315 0.01874 0.00578 0.01874 A6 D1 D2 D3 D4 A6 0.12308 D1 -0.00423 0.01858 D2 -0.00054 -0.00137 0.00262 D3 -0.00054 -0.00137 0.00032 0.00262 D4 0.00315 -0.01902 0.00201 0.00201 0.02534 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03028 0.05987 0.13572 0.16000 0.16000 Eigenvalues --- 0.20280 0.37642 0.44553 0.44553 0.44582 Eigenvalues --- 0.467061000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.02837144D-02 Quartic linear search produced a step of -0.00337. Iteration 1 RMS(Cart)= 0.00003197 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92014 0.00000 -0.00000 0.00000 0.00000 1.92015 R2 2.76279 0.00000 -0.00000 0.00004 0.00004 2.76283 R3 1.92080 0.00000 -0.00000 0.00000 0.00000 1.92080 R4 1.92014 0.00000 -0.00000 0.00000 0.00000 1.92015 R5 1.92080 0.00000 -0.00000 0.00000 0.00000 1.92080 A1 1.90339 0.00038 -0.00000 -0.00004 -0.00005 1.90335 A2 1.83071 0.00102 -0.00002 0.00001 -0.00000 1.83071 A3 1.83986 0.00042 -0.00001 -0.00003 -0.00004 1.83982 A4 1.90339 0.00038 -0.00000 -0.00004 -0.00005 1.90335 A5 1.83986 0.00042 -0.00001 -0.00003 -0.00004 1.83982 A6 1.83071 0.00102 -0.00002 0.00001 -0.00000 1.83071 D1 0.20944 -0.00275 0.00000 0.00000 0.00000 0.20944 D2 2.16711 -0.00121 -0.00003 -0.00002 -0.00004 2.16707 D3 2.16711 -0.00121 -0.00003 -0.00002 -0.00004 2.16707 D4 -2.15840 0.00032 -0.00005 -0.00003 -0.00008 -2.15848 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-7.726354D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.462 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0164 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0164 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.0564 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 104.892 -DE/DX = 0.001 ! ! A3 A(3,2,5) 105.4161 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 109.0565 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 105.416 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 104.8921 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) 11.9998 -DE/DX = -0.0027 ! ! D2 D(1,2,3,6) 124.1663 -DE/DX = -0.0012 ! ! D3 D(5,2,3,4) 124.1662 -DE/DX = -0.0012 ! ! D4 D(5,2,3,6) -123.6673 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00243229 RMS(Int)= 0.00296605 Iteration 2 RMS(Cart)= 0.00001514 RMS(Int)= 0.00296602 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296602 Iteration 1 RMS(Cart)= 0.00105204 RMS(Int)= 0.00128594 Iteration 2 RMS(Cart)= 0.00045607 RMS(Int)= 0.00143528 Iteration 3 RMS(Cart)= 0.00019792 RMS(Int)= 0.00157772 Iteration 4 RMS(Cart)= 0.00008593 RMS(Int)= 0.00165021 Iteration 5 RMS(Cart)= 0.00003731 RMS(Int)= 0.00168338 Iteration 6 RMS(Cart)= 0.00001621 RMS(Int)= 0.00169809 Iteration 7 RMS(Cart)= 0.00000704 RMS(Int)= 0.00170453 Iteration 8 RMS(Cart)= 0.00000306 RMS(Int)= 0.00170734 Iteration 9 RMS(Cart)= 0.00000133 RMS(Int)= 0.00170856 Iteration 10 RMS(Cart)= 0.00000058 RMS(Int)= 0.00170909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.059136 -0.097302 -0.047442 2 7 0 0.025620 0.007933 0.959635 3 7 0 1.442398 -0.007932 1.320205 4 1 0 1.998264 0.097301 0.476168 5 1 0 -0.356637 -0.854097 1.339036 6 1 0 1.596780 0.854097 1.836183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016101 0.000000 3 N 2.032990 1.462026 0.000000 4 H 2.131884 2.032990 1.016100 0.000000 5 H 1.607348 1.016446 1.988184 2.682397 0.000000 6 H 2.682398 1.988183 1.016445 1.607349 2.642143 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.2561403 24.3275344 23.2924586 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1870420621 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.27D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000047 0.003360 0.000197 Rot= 1.000000 -0.000221 -0.000000 0.000868 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910127065 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000113253 0.002973809 -0.000553925 2 7 -0.000571696 -0.004540518 -0.000089871 3 7 0.000545090 0.004540491 0.000194301 4 1 0.000165309 -0.002973759 -0.000540742 5 1 -0.000258450 0.000047973 0.000461441 6 1 0.000006493 -0.000047996 0.000528797 ------------------------------------------------------------------- Cartesian Forces: Max 0.004540518 RMS 0.001837757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003180280 RMS 0.001129040 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 14 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45241 R2 0.00540 0.30804 R3 0.00215 0.00947 0.44518 R4 0.00689 0.00541 0.00215 0.45241 R5 0.00215 0.00947 -0.00035 0.00214 0.44518 A1 -0.00518 0.04474 0.00134 -0.00518 0.00134 A2 0.00270 -0.03078 0.00893 0.00271 0.00893 A3 0.01128 0.05625 0.01142 0.01128 0.01143 A4 -0.00518 0.04474 0.00134 -0.00518 0.00134 A5 0.01128 0.05625 0.01142 0.01128 0.01142 A6 0.00270 -0.03078 0.00893 0.00271 0.00894 D1 -0.01003 -0.03320 -0.00244 -0.01002 -0.00243 D2 -0.00002 -0.00219 -0.00029 -0.00002 -0.00029 D3 -0.00002 -0.00219 -0.00029 -0.00002 -0.00029 D4 0.00999 0.02881 0.00186 0.00999 0.00185 A1 A2 A3 A4 A5 A1 0.16993 A2 -0.01588 0.12309 A3 -0.01132 -0.03760 0.17221 A4 0.00993 -0.01588 -0.01132 0.16993 A5 -0.01132 -0.03760 0.01221 -0.01133 0.17222 A6 -0.01587 -0.03692 -0.03760 -0.01587 -0.03761 D1 -0.00169 -0.00423 -0.01857 -0.00169 -0.01857 D2 0.00204 -0.00054 0.00009 0.00204 0.00008 D3 0.00205 -0.00054 0.00008 0.00205 0.00008 D4 0.00578 0.00315 0.01874 0.00578 0.01874 A6 D1 D2 D3 D4 A6 0.12308 D1 -0.00423 0.01858 D2 -0.00054 -0.00137 0.00262 D3 -0.00054 -0.00137 0.00032 0.00262 D4 0.00315 -0.01902 0.00201 0.00201 0.02534 ITU= 0 Eigenvalues --- 0.03036 0.06043 0.13561 0.16000 0.16000 Eigenvalues --- 0.20281 0.37634 0.44553 0.44553 0.44584 Eigenvalues --- 0.467071000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.45670194D-05 EMin= 3.03611831D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00412569 RMS(Int)= 0.00001802 Iteration 2 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92015 0.00023 0.00000 0.00002 0.00002 1.92017 R2 2.76283 0.00072 0.00000 0.00123 0.00123 2.76406 R3 1.92080 0.00023 0.00000 0.00011 0.00011 1.92092 R4 1.92015 0.00023 0.00000 0.00002 0.00002 1.92017 R5 1.92080 0.00023 0.00000 0.00011 0.00011 1.92092 A1 1.90090 0.00046 0.00000 0.00071 0.00071 1.90161 A2 1.82425 0.00131 0.00000 0.00547 0.00546 1.82971 A3 1.83711 0.00070 0.00000 0.00193 0.00192 1.83903 A4 1.90090 0.00046 0.00000 0.00071 0.00071 1.90161 A5 1.83711 0.00070 0.00000 0.00193 0.00192 1.83903 A6 1.82425 0.00131 0.00000 0.00547 0.00546 1.82971 D1 0.22689 -0.00318 0.00000 0.00000 -0.00000 0.22689 D2 2.17477 -0.00115 0.00000 0.00746 0.00746 2.18224 D3 2.17477 -0.00115 0.00000 0.00746 0.00746 2.18223 D4 -2.16053 0.00088 0.00000 0.01492 0.01493 -2.14560 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.007794 0.001800 NO RMS Displacement 0.004126 0.001200 NO Predicted change in Energy=-7.264193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.059476 -0.099110 -0.049517 2 7 0 0.025822 0.006667 0.957469 3 7 0 1.443256 -0.006666 1.318206 4 1 0 1.999554 0.099109 0.474508 5 1 0 -0.358327 -0.851951 1.342812 6 1 0 1.596459 0.851951 1.840308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016112 0.000000 3 N 2.034063 1.462678 0.000000 4 H 2.133893 2.034064 1.016112 0.000000 5 H 1.610795 1.016505 1.990179 2.686646 0.000000 6 H 2.686647 1.990179 1.016505 1.610796 2.640449 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.2793484 24.3121322 23.2528311 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1708273165 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.30D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000668 -0.001577 -0.002623 Rot= 1.000000 0.000104 0.000000 -0.000408 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910134300 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000100122 0.002619202 -0.000284166 2 7 -0.000115570 -0.003794540 0.000281416 3 7 -0.000032991 0.003794532 0.000302378 4 1 0.000047865 -0.002619154 -0.000297541 5 1 0.000002657 -0.000001643 -0.000000427 6 1 -0.000002084 0.000001601 -0.000001660 ------------------------------------------------------------------- Cartesian Forces: Max 0.003794540 RMS 0.001543515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002711317 RMS 0.000929866 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 14 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.23D-06 DEPred=-7.26D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 8.4853D-01 6.0292D-02 Trust test= 9.96D-01 RLast= 2.01D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45239 R2 0.00531 0.30773 R3 0.00213 0.00940 0.44517 R4 0.00686 0.00531 0.00213 0.45239 R5 0.00213 0.00940 -0.00036 0.00212 0.44516 A1 -0.00515 0.04484 0.00137 -0.00515 0.00137 A2 0.00269 -0.03082 0.00893 0.00270 0.00893 A3 0.01129 0.05627 0.01144 0.01129 0.01144 A4 -0.00514 0.04483 0.00137 -0.00515 0.00137 A5 0.01129 0.05627 0.01144 0.01129 0.01144 A6 0.00269 -0.03083 0.00893 0.00270 0.00893 D1 -0.01003 -0.03320 -0.00245 -0.01003 -0.00245 D2 -0.00003 -0.00223 -0.00030 -0.00003 -0.00030 D3 -0.00003 -0.00223 -0.00030 -0.00003 -0.00030 D4 0.00998 0.02874 0.00186 0.00997 0.00185 A1 A2 A3 A4 A5 A1 0.16996 A2 -0.01583 0.12311 A3 -0.01127 -0.03755 0.17227 A4 0.00996 -0.01583 -0.01127 0.16996 A5 -0.01127 -0.03756 0.01228 -0.01127 0.17228 A6 -0.01582 -0.03690 -0.03756 -0.01582 -0.03757 D1 -0.00178 -0.00429 -0.01866 -0.00178 -0.01866 D2 0.00204 -0.00055 0.00008 0.00204 0.00008 D3 0.00205 -0.00055 0.00008 0.00205 0.00008 D4 0.00587 0.00319 0.01882 0.00587 0.01882 A6 D1 D2 D3 D4 A6 0.12310 D1 -0.00429 0.01871 D2 -0.00055 -0.00136 0.00262 D3 -0.00055 -0.00136 0.00032 0.00262 D4 0.00319 -0.01913 0.00199 0.00200 0.02542 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03044 0.06008 0.13549 0.16000 0.16000 Eigenvalues --- 0.20278 0.37634 0.44553 0.44553 0.44582 Eigenvalues --- 0.466941000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.04436529D-02 Quartic linear search produced a step of -0.00321. Iteration 1 RMS(Cart)= 0.00003104 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92017 0.00000 -0.00000 0.00000 0.00000 1.92018 R2 2.76406 0.00000 -0.00000 0.00004 0.00004 2.76410 R3 1.92092 0.00000 -0.00000 0.00000 0.00000 1.92092 R4 1.92017 0.00000 -0.00000 0.00000 0.00000 1.92018 R5 1.92092 0.00000 -0.00000 0.00000 0.00000 1.92092 A1 1.90161 0.00038 -0.00000 -0.00004 -0.00004 1.90157 A2 1.82971 0.00100 -0.00002 0.00001 -0.00000 1.82970 A3 1.83903 0.00042 -0.00001 -0.00003 -0.00004 1.83899 A4 1.90161 0.00038 -0.00000 -0.00004 -0.00004 1.90157 A5 1.83903 0.00042 -0.00001 -0.00003 -0.00004 1.83899 A6 1.82971 0.00100 -0.00002 0.00001 -0.00000 1.82971 D1 0.22689 -0.00271 0.00000 0.00000 0.00000 0.22689 D2 2.18224 -0.00120 -0.00002 -0.00002 -0.00004 2.18220 D3 2.18223 -0.00120 -0.00002 -0.00002 -0.00004 2.18219 D4 -2.14560 0.00032 -0.00005 -0.00003 -0.00008 -2.14568 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000055 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-7.658256D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4627 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0165 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0165 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.9542 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 104.8345 -DE/DX = 0.001 ! ! A3 A(3,2,5) 105.3687 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 108.9543 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 105.3687 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 104.8346 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) 12.9998 -DE/DX = -0.0027 ! ! D2 D(1,2,3,6) 125.033 -DE/DX = -0.0012 ! ! D3 D(5,2,3,4) 125.0328 -DE/DX = -0.0012 ! ! D4 D(5,2,3,6) -122.934 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00242907 RMS(Int)= 0.00296834 Iteration 2 RMS(Cart)= 0.00001509 RMS(Int)= 0.00296832 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296832 Iteration 1 RMS(Cart)= 0.00105230 RMS(Int)= 0.00128891 Iteration 2 RMS(Cart)= 0.00045689 RMS(Int)= 0.00143864 Iteration 3 RMS(Cart)= 0.00019858 RMS(Int)= 0.00158170 Iteration 4 RMS(Cart)= 0.00008635 RMS(Int)= 0.00165463 Iteration 5 RMS(Cart)= 0.00003755 RMS(Int)= 0.00168806 Iteration 6 RMS(Cart)= 0.00001633 RMS(Int)= 0.00170290 Iteration 7 RMS(Cart)= 0.00000710 RMS(Int)= 0.00170941 Iteration 8 RMS(Cart)= 0.00000309 RMS(Int)= 0.00171226 Iteration 9 RMS(Cart)= 0.00000134 RMS(Int)= 0.00171349 Iteration 10 RMS(Cart)= 0.00000058 RMS(Int)= 0.00171403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.057697 -0.103630 -0.048755 2 7 0 0.025808 0.009378 0.957598 3 7 0 1.443205 -0.009377 1.318327 4 1 0 1.997628 0.103629 0.474327 5 1 0 -0.358695 -0.849381 1.342276 6 1 0 1.597039 0.849381 1.840013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016116 0.000000 3 N 2.032364 1.462700 0.000000 4 H 2.130946 2.032365 1.016116 0.000000 5 H 1.606771 1.016507 1.988222 2.685856 0.000000 6 H 2.685856 1.988222 1.016506 1.606772 2.637883 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.1825633 24.3270129 23.2727933 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1795379779 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.25D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000037 0.003369 0.000159 Rot= 1.000000 -0.000222 0.000000 0.000870 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910044014 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000125884 0.002934620 -0.000576190 2 7 -0.000579177 -0.004480766 -0.000069718 3 7 0.000542015 0.004480737 0.000215602 4 1 0.000164870 -0.002934538 -0.000566321 5 1 -0.000258521 0.000052988 0.000464797 6 1 0.000004929 -0.000053042 0.000531829 ------------------------------------------------------------------- Cartesian Forces: Max 0.004480766 RMS 0.001815450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003142682 RMS 0.001117088 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 15 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45239 R2 0.00531 0.30773 R3 0.00213 0.00940 0.44517 R4 0.00686 0.00531 0.00213 0.45239 R5 0.00213 0.00940 -0.00036 0.00212 0.44516 A1 -0.00515 0.04484 0.00137 -0.00515 0.00137 A2 0.00269 -0.03082 0.00893 0.00270 0.00893 A3 0.01129 0.05627 0.01144 0.01129 0.01144 A4 -0.00514 0.04483 0.00137 -0.00515 0.00137 A5 0.01129 0.05627 0.01144 0.01129 0.01144 A6 0.00269 -0.03083 0.00893 0.00270 0.00893 D1 -0.01003 -0.03320 -0.00245 -0.01003 -0.00245 D2 -0.00003 -0.00223 -0.00030 -0.00003 -0.00030 D3 -0.00003 -0.00223 -0.00030 -0.00003 -0.00030 D4 0.00998 0.02874 0.00186 0.00997 0.00185 A1 A2 A3 A4 A5 A1 0.16996 A2 -0.01583 0.12311 A3 -0.01127 -0.03755 0.17227 A4 0.00996 -0.01583 -0.01127 0.16996 A5 -0.01127 -0.03756 0.01228 -0.01127 0.17228 A6 -0.01582 -0.03690 -0.03756 -0.01582 -0.03757 D1 -0.00178 -0.00429 -0.01866 -0.00178 -0.01866 D2 0.00204 -0.00055 0.00008 0.00204 0.00008 D3 0.00205 -0.00055 0.00008 0.00205 0.00008 D4 0.00587 0.00319 0.01882 0.00587 0.01882 A6 D1 D2 D3 D4 A6 0.12310 D1 -0.00429 0.01871 D2 -0.00055 -0.00136 0.00262 D3 -0.00055 -0.00136 0.00032 0.00262 D4 0.00319 -0.01913 0.00199 0.00200 0.02542 ITU= 0 Eigenvalues --- 0.03052 0.06064 0.13539 0.16000 0.16000 Eigenvalues --- 0.20279 0.37626 0.44553 0.44553 0.44584 Eigenvalues --- 0.466951000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.46972961D-05 EMin= 3.05211847D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00413599 RMS(Int)= 0.00001813 Iteration 2 RMS(Cart)= 0.00001494 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92018 0.00023 0.00000 0.00003 0.00003 1.92021 R2 2.76410 0.00072 0.00000 0.00122 0.00122 2.76532 R3 1.92092 0.00023 0.00000 0.00011 0.00011 1.92103 R4 1.92018 0.00023 0.00000 0.00003 0.00003 1.92021 R5 1.92092 0.00023 0.00000 0.00011 0.00011 1.92103 A1 1.89912 0.00045 0.00000 0.00070 0.00069 1.89981 A2 1.82322 0.00131 0.00000 0.00551 0.00550 1.82872 A3 1.83629 0.00069 0.00000 0.00193 0.00193 1.83821 A4 1.89912 0.00045 0.00000 0.00070 0.00069 1.89982 A5 1.83629 0.00069 0.00000 0.00193 0.00193 1.83822 A6 1.82322 0.00131 0.00000 0.00551 0.00550 1.82873 D1 0.24434 -0.00314 0.00000 0.00000 -0.00000 0.24434 D2 2.18991 -0.00114 0.00000 0.00749 0.00749 2.19740 D3 2.18991 -0.00114 0.00000 0.00749 0.00749 2.19739 D4 -2.14771 0.00087 0.00000 0.01497 0.01498 -2.13274 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.007789 0.001800 NO RMS Displacement 0.004136 0.001200 NO Predicted change in Energy=-7.329616D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.058005 -0.105454 -0.050828 2 7 0 0.026009 0.008098 0.955436 3 7 0 1.444062 -0.008096 1.316332 4 1 0 1.998889 0.105453 0.472654 5 1 0 -0.360371 -0.847199 1.346056 6 1 0 1.596704 0.847199 1.844134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016130 0.000000 3 N 2.033423 1.463346 0.000000 4 H 2.132916 2.033424 1.016129 0.000000 5 H 1.610247 1.016566 1.990215 2.690072 0.000000 6 H 2.690073 1.990216 1.016566 1.610248 2.636136 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.2036801 24.3119971 23.2332982 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1634170391 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.29D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000667 -0.001597 -0.002618 Rot= 1.000000 0.000105 0.000000 -0.000413 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910051315 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000109052 0.002577936 -0.000300585 2 7 -0.000126343 -0.003728193 0.000297274 3 7 -0.000031116 0.003728180 0.000321476 4 1 0.000047881 -0.002577859 -0.000316200 5 1 0.000002600 -0.000001624 -0.000000398 6 1 -0.000002074 0.000001561 -0.000001567 ------------------------------------------------------------------- Cartesian Forces: Max 0.003728193 RMS 0.001518461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002669990 RMS 0.000916233 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 15 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.30D-06 DEPred=-7.33D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 8.4853D-01 6.0510D-02 Trust test= 9.96D-01 RLast= 2.02D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45236 R2 0.00522 0.30743 R3 0.00211 0.00933 0.44516 R4 0.00683 0.00522 0.00211 0.45236 R5 0.00211 0.00933 -0.00037 0.00210 0.44515 A1 -0.00512 0.04493 0.00141 -0.00512 0.00140 A2 0.00268 -0.03087 0.00892 0.00269 0.00893 A3 0.01130 0.05629 0.01146 0.01130 0.01146 A4 -0.00511 0.04492 0.00141 -0.00512 0.00141 A5 0.01130 0.05629 0.01146 0.01130 0.01146 A6 0.00268 -0.03087 0.00893 0.00269 0.00893 D1 -0.01004 -0.03320 -0.00247 -0.01003 -0.00247 D2 -0.00004 -0.00226 -0.00031 -0.00004 -0.00031 D3 -0.00004 -0.00226 -0.00031 -0.00004 -0.00031 D4 0.00996 0.02867 0.00186 0.00996 0.00185 A1 A2 A3 A4 A5 A1 0.16998 A2 -0.01578 0.12313 A3 -0.01121 -0.03751 0.17234 A4 0.00998 -0.01578 -0.01122 0.16998 A5 -0.01122 -0.03752 0.01234 -0.01122 0.17234 A6 -0.01577 -0.03688 -0.03752 -0.01577 -0.03752 D1 -0.00186 -0.00435 -0.01875 -0.00186 -0.01875 D2 0.00205 -0.00056 0.00008 0.00205 0.00007 D3 0.00206 -0.00056 0.00007 0.00206 0.00007 D4 0.00596 0.00323 0.01890 0.00596 0.01890 A6 D1 D2 D3 D4 A6 0.12312 D1 -0.00435 0.01885 D2 -0.00056 -0.00135 0.00261 D3 -0.00056 -0.00135 0.00032 0.00262 D4 0.00323 -0.01924 0.00198 0.00198 0.02550 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03060 0.06029 0.13528 0.16000 0.16000 Eigenvalues --- 0.20276 0.37626 0.44553 0.44553 0.44583 Eigenvalues --- 0.466821000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.05985177D-02 Quartic linear search produced a step of -0.00305. Iteration 1 RMS(Cart)= 0.00003010 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92021 0.00000 -0.00000 0.00000 0.00000 1.92021 R2 2.76532 0.00000 -0.00000 0.00004 0.00004 2.76536 R3 1.92103 0.00000 -0.00000 0.00000 0.00000 1.92103 R4 1.92021 0.00000 -0.00000 0.00000 0.00000 1.92021 R5 1.92103 0.00000 -0.00000 0.00000 0.00000 1.92103 A1 1.89981 0.00037 -0.00000 -0.00004 -0.00004 1.89977 A2 1.82872 0.00099 -0.00002 0.00001 -0.00000 1.82872 A3 1.83821 0.00041 -0.00001 -0.00003 -0.00003 1.83818 A4 1.89982 0.00037 -0.00000 -0.00004 -0.00004 1.89977 A5 1.83822 0.00041 -0.00001 -0.00003 -0.00003 1.83818 A6 1.82873 0.00099 -0.00002 0.00001 -0.00000 1.82872 D1 0.24434 -0.00267 0.00000 0.00000 0.00000 0.24434 D2 2.19740 -0.00118 -0.00002 -0.00002 -0.00004 2.19736 D3 2.19739 -0.00118 -0.00002 -0.00002 -0.00004 2.19736 D4 -2.13274 0.00031 -0.00005 -0.00003 -0.00008 -2.13281 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-7.581938D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4633 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0166 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0166 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8514 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 104.7781 -DE/DX = 0.001 ! ! A3 A(3,2,5) 105.3219 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 108.8514 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 105.322 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 104.7783 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) 13.9998 -DE/DX = -0.0027 ! ! D2 D(1,2,3,6) 125.9016 -DE/DX = -0.0012 ! ! D3 D(5,2,3,4) 125.9013 -DE/DX = -0.0012 ! ! D4 D(5,2,3,6) -122.1969 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00242600 RMS(Int)= 0.00297062 Iteration 2 RMS(Cart)= 0.00001504 RMS(Int)= 0.00297059 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00297059 Iteration 1 RMS(Cart)= 0.00105262 RMS(Int)= 0.00129185 Iteration 2 RMS(Cart)= 0.00045773 RMS(Int)= 0.00144198 Iteration 3 RMS(Cart)= 0.00019925 RMS(Int)= 0.00158565 Iteration 4 RMS(Cart)= 0.00008677 RMS(Int)= 0.00165902 Iteration 5 RMS(Cart)= 0.00003779 RMS(Int)= 0.00169270 Iteration 6 RMS(Cart)= 0.00001646 RMS(Int)= 0.00170768 Iteration 7 RMS(Cart)= 0.00000717 RMS(Int)= 0.00171426 Iteration 8 RMS(Cart)= 0.00000312 RMS(Int)= 0.00171714 Iteration 9 RMS(Cart)= 0.00000136 RMS(Int)= 0.00171839 Iteration 10 RMS(Cart)= 0.00000059 RMS(Int)= 0.00171894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.056282 -0.109981 -0.050030 2 7 0 0.026009 0.010813 0.955537 3 7 0 1.444014 -0.010812 1.316421 4 1 0 1.996994 0.109980 0.472531 5 1 0 -0.360730 -0.844621 1.345505 6 1 0 1.597283 0.844621 1.843822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016134 0.000000 3 N 2.031725 1.463367 0.000000 4 H 2.130115 2.031726 1.016133 0.000000 5 H 1.606207 1.016567 1.988262 2.689277 0.000000 6 H 2.689277 1.988263 1.016567 1.606208 2.633567 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.1085436 24.3265140 23.2534578 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1721176636 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.24D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000027 0.003378 0.000120 Rot= 1.000000 -0.000222 0.000000 0.000873 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909962194 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000137967 0.002892026 -0.000597459 2 7 -0.000585909 -0.004416288 -0.000050425 3 7 0.000538693 0.004416263 0.000235795 4 1 0.000164439 -0.002891929 -0.000590757 5 1 -0.000258541 0.000058024 0.000468081 6 1 0.000003351 -0.000058096 0.000534765 ------------------------------------------------------------------- Cartesian Forces: Max 0.004416288 RMS 0.001791281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003101867 RMS 0.001104055 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 16 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45236 R2 0.00522 0.30743 R3 0.00211 0.00933 0.44516 R4 0.00683 0.00522 0.00211 0.45236 R5 0.00211 0.00933 -0.00037 0.00210 0.44515 A1 -0.00512 0.04493 0.00141 -0.00512 0.00140 A2 0.00268 -0.03087 0.00892 0.00269 0.00893 A3 0.01130 0.05629 0.01146 0.01130 0.01146 A4 -0.00511 0.04492 0.00141 -0.00512 0.00141 A5 0.01130 0.05629 0.01146 0.01130 0.01146 A6 0.00268 -0.03087 0.00893 0.00269 0.00893 D1 -0.01004 -0.03320 -0.00247 -0.01003 -0.00247 D2 -0.00004 -0.00226 -0.00031 -0.00004 -0.00031 D3 -0.00004 -0.00226 -0.00031 -0.00004 -0.00031 D4 0.00996 0.02867 0.00186 0.00996 0.00185 A1 A2 A3 A4 A5 A1 0.16998 A2 -0.01578 0.12313 A3 -0.01121 -0.03751 0.17234 A4 0.00998 -0.01578 -0.01122 0.16998 A5 -0.01122 -0.03752 0.01234 -0.01122 0.17234 A6 -0.01577 -0.03688 -0.03752 -0.01577 -0.03752 D1 -0.00186 -0.00435 -0.01875 -0.00186 -0.01875 D2 0.00205 -0.00056 0.00008 0.00205 0.00007 D3 0.00206 -0.00056 0.00007 0.00206 0.00007 D4 0.00596 0.00323 0.01890 0.00596 0.01890 A6 D1 D2 D3 D4 A6 0.12312 D1 -0.00435 0.01885 D2 -0.00056 -0.00135 0.00261 D3 -0.00056 -0.00135 0.00032 0.00262 D4 0.00323 -0.01924 0.00198 0.00198 0.02550 ITU= 0 Eigenvalues --- 0.03068 0.06085 0.13518 0.16000 0.16000 Eigenvalues --- 0.20277 0.37618 0.44553 0.44553 0.44584 Eigenvalues --- 0.466831000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.48266217D-05 EMin= 3.06760922D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00414648 RMS(Int)= 0.00001824 Iteration 2 RMS(Cart)= 0.00001503 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92021 0.00024 0.00000 0.00003 0.00003 1.92024 R2 2.76536 0.00071 0.00000 0.00121 0.00121 2.76657 R3 1.92103 0.00023 0.00000 0.00011 0.00011 1.92114 R4 1.92021 0.00024 0.00000 0.00003 0.00003 1.92024 R5 1.92103 0.00023 0.00000 0.00011 0.00011 1.92114 A1 1.89733 0.00044 0.00000 0.00068 0.00068 1.89801 A2 1.82222 0.00130 0.00000 0.00555 0.00554 1.82776 A3 1.83548 0.00069 0.00000 0.00193 0.00193 1.83741 A4 1.89733 0.00044 0.00000 0.00068 0.00068 1.89801 A5 1.83548 0.00069 0.00000 0.00193 0.00193 1.83741 A6 1.82222 0.00130 0.00000 0.00555 0.00554 1.82776 D1 0.26180 -0.00310 0.00000 0.00000 -0.00000 0.26180 D2 2.20508 -0.00112 0.00000 0.00751 0.00751 2.21259 D3 2.20508 -0.00112 0.00000 0.00751 0.00751 2.21259 D4 -2.13483 0.00087 0.00000 0.01502 0.01502 -2.11980 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.007783 0.001800 NO RMS Displacement 0.004147 0.001200 NO Predicted change in Energy=-7.394580D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.056559 -0.111820 -0.052099 2 7 0 0.026209 0.009519 0.953379 3 7 0 1.444870 -0.009518 1.314430 4 1 0 1.998227 0.111818 0.470846 5 1 0 -0.362393 -0.842404 1.349289 6 1 0 1.596935 0.842403 1.847940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016150 0.000000 3 N 2.032770 1.464008 0.000000 4 H 2.132049 2.032771 1.016149 0.000000 5 H 1.609712 1.016626 1.990254 2.693460 0.000000 6 H 2.693461 1.990255 1.016626 1.609713 2.631766 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.1276216 24.3118921 23.2141041 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1560959589 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.27D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000666 -0.001616 -0.002613 Rot= 1.000000 0.000106 0.000000 -0.000417 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909969560 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000117476 0.002533393 -0.000315989 2 7 -0.000136476 -0.003657319 0.000312144 3 7 -0.000029333 0.003657302 0.000339405 4 1 0.000047860 -0.002533307 -0.000333718 5 1 0.000002539 -0.000001597 -0.000000363 6 1 -0.000002066 0.000001528 -0.000001479 ------------------------------------------------------------------- Cartesian Forces: Max 0.003657319 RMS 0.001491588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002625478 RMS 0.000901486 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 16 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.37D-06 DEPred=-7.39D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 8.4853D-01 6.0729D-02 Trust test= 9.96D-01 RLast= 2.02D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45233 R2 0.00513 0.30715 R3 0.00209 0.00927 0.44514 R4 0.00681 0.00513 0.00209 0.45233 R5 0.00209 0.00927 -0.00038 0.00209 0.44514 A1 -0.00509 0.04501 0.00144 -0.00509 0.00143 A2 0.00267 -0.03091 0.00892 0.00267 0.00893 A3 0.01130 0.05631 0.01147 0.01131 0.01148 A4 -0.00509 0.04501 0.00144 -0.00509 0.00144 A5 0.01131 0.05630 0.01147 0.01131 0.01148 A6 0.00267 -0.03091 0.00893 0.00267 0.00893 D1 -0.01004 -0.03320 -0.00249 -0.01004 -0.00249 D2 -0.00005 -0.00230 -0.00032 -0.00005 -0.00032 D3 -0.00005 -0.00230 -0.00032 -0.00005 -0.00032 D4 0.00994 0.02860 0.00186 0.00994 0.00185 A1 A2 A3 A4 A5 A1 0.17000 A2 -0.01573 0.12315 A3 -0.01117 -0.03747 0.17239 A4 0.01000 -0.01573 -0.01117 0.17000 A5 -0.01117 -0.03748 0.01240 -0.01117 0.17240 A6 -0.01572 -0.03686 -0.03748 -0.01572 -0.03748 D1 -0.00194 -0.00441 -0.01884 -0.00194 -0.01884 D2 0.00205 -0.00057 0.00007 0.00205 0.00007 D3 0.00206 -0.00057 0.00007 0.00206 0.00007 D4 0.00605 0.00327 0.01898 0.00605 0.01898 A6 D1 D2 D3 D4 A6 0.12314 D1 -0.00441 0.01898 D2 -0.00057 -0.00134 0.00261 D3 -0.00057 -0.00134 0.00031 0.00261 D4 0.00327 -0.01935 0.00196 0.00196 0.02557 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03075 0.06050 0.13507 0.16000 0.16000 Eigenvalues --- 0.20274 0.37619 0.44553 0.44553 0.44583 Eigenvalues --- 0.466701000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.07482131D-02 Quartic linear search produced a step of -0.00289. Iteration 1 RMS(Cart)= 0.00002913 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92024 0.00000 -0.00000 0.00000 0.00000 1.92025 R2 2.76657 0.00000 -0.00000 0.00004 0.00004 2.76661 R3 1.92114 0.00000 -0.00000 0.00000 0.00000 1.92115 R4 1.92024 0.00000 -0.00000 0.00000 0.00000 1.92025 R5 1.92114 0.00000 -0.00000 0.00000 0.00000 1.92115 A1 1.89801 0.00036 -0.00000 -0.00004 -0.00004 1.89797 A2 1.82776 0.00098 -0.00002 0.00001 -0.00000 1.82776 A3 1.83741 0.00040 -0.00001 -0.00003 -0.00003 1.83738 A4 1.89801 0.00036 -0.00000 -0.00004 -0.00004 1.89797 A5 1.83741 0.00040 -0.00001 -0.00003 -0.00003 1.83738 A6 1.82776 0.00098 -0.00002 0.00001 -0.00000 1.82776 D1 0.26180 -0.00263 0.00000 0.00000 0.00000 0.26180 D2 2.21259 -0.00116 -0.00002 -0.00001 -0.00004 2.21255 D3 2.21259 -0.00116 -0.00002 -0.00001 -0.00004 2.21255 D4 -2.11980 0.00030 -0.00004 -0.00003 -0.00007 -2.11988 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-7.497821D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.464 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0166 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0166 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7479 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 104.7229 -DE/DX = 0.001 ! ! A3 A(3,2,5) 105.2759 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 108.748 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 105.276 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 104.7231 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) 14.9998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,6) 126.7721 -DE/DX = -0.0012 ! ! D3 D(5,2,3,4) 126.7718 -DE/DX = -0.0012 ! ! D4 D(5,2,3,6) -121.4559 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00242310 RMS(Int)= 0.00297287 Iteration 2 RMS(Cart)= 0.00001499 RMS(Int)= 0.00297284 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00297284 Iteration 1 RMS(Cart)= 0.00105299 RMS(Int)= 0.00129477 Iteration 2 RMS(Cart)= 0.00045858 RMS(Int)= 0.00144529 Iteration 3 RMS(Cart)= 0.00019992 RMS(Int)= 0.00158957 Iteration 4 RMS(Cart)= 0.00008719 RMS(Int)= 0.00166337 Iteration 5 RMS(Cart)= 0.00003803 RMS(Int)= 0.00169731 Iteration 6 RMS(Cart)= 0.00001659 RMS(Int)= 0.00171242 Iteration 7 RMS(Cart)= 0.00000724 RMS(Int)= 0.00171907 Iteration 8 RMS(Cart)= 0.00000316 RMS(Int)= 0.00172199 Iteration 9 RMS(Cart)= 0.00000138 RMS(Int)= 0.00172326 Iteration 10 RMS(Cart)= 0.00000060 RMS(Int)= 0.00172381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.054891 -0.116352 -0.051264 2 7 0 0.026222 0.012239 0.953451 3 7 0 1.444824 -0.012237 1.314486 4 1 0 1.996362 0.116351 0.470782 5 1 0 -0.362742 -0.839817 1.348722 6 1 0 1.597513 0.839817 1.847609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016153 0.000000 3 N 2.031073 1.464028 0.000000 4 H 2.129395 2.031074 1.016153 0.000000 5 H 1.605657 1.016627 1.988305 2.692659 0.000000 6 H 2.692660 1.988306 1.016627 1.605658 2.629194 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.0341236 24.3260458 23.2344608 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1647864897 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.22D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000018 0.003386 0.000082 Rot= 1.000000 -0.000223 0.000000 0.000875 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909881702 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000149469 0.002846232 -0.000617678 2 7 -0.000591866 -0.004347416 -0.000032049 3 7 0.000535126 0.004347399 0.000254817 4 1 0.000164020 -0.002846139 -0.000613984 5 1 -0.000258511 0.000063080 0.000471292 6 1 0.000001761 -0.000063156 0.000537601 ------------------------------------------------------------------- Cartesian Forces: Max 0.004347416 RMS 0.001765373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003058032 RMS 0.001090006 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 17 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45233 R2 0.00513 0.30715 R3 0.00209 0.00927 0.44514 R4 0.00681 0.00513 0.00209 0.45233 R5 0.00209 0.00927 -0.00038 0.00209 0.44514 A1 -0.00509 0.04501 0.00144 -0.00509 0.00143 A2 0.00267 -0.03091 0.00892 0.00267 0.00893 A3 0.01130 0.05631 0.01147 0.01131 0.01148 A4 -0.00509 0.04501 0.00144 -0.00509 0.00144 A5 0.01131 0.05630 0.01147 0.01131 0.01148 A6 0.00267 -0.03091 0.00893 0.00267 0.00893 D1 -0.01004 -0.03320 -0.00249 -0.01004 -0.00249 D2 -0.00005 -0.00230 -0.00032 -0.00005 -0.00032 D3 -0.00005 -0.00230 -0.00032 -0.00005 -0.00032 D4 0.00994 0.02860 0.00186 0.00994 0.00185 A1 A2 A3 A4 A5 A1 0.17000 A2 -0.01573 0.12315 A3 -0.01117 -0.03747 0.17239 A4 0.01000 -0.01573 -0.01117 0.17000 A5 -0.01117 -0.03748 0.01240 -0.01117 0.17240 A6 -0.01572 -0.03686 -0.03748 -0.01572 -0.03748 D1 -0.00194 -0.00441 -0.01884 -0.00194 -0.01884 D2 0.00205 -0.00057 0.00007 0.00205 0.00007 D3 0.00206 -0.00057 0.00007 0.00206 0.00007 D4 0.00605 0.00327 0.01898 0.00605 0.01898 A6 D1 D2 D3 D4 A6 0.12314 D1 -0.00441 0.01898 D2 -0.00057 -0.00134 0.00261 D3 -0.00057 -0.00134 0.00031 0.00261 D4 0.00327 -0.01935 0.00196 0.00196 0.02557 ITU= 0 Eigenvalues --- 0.03083 0.06105 0.13497 0.16000 0.16000 Eigenvalues --- 0.20275 0.37611 0.44553 0.44553 0.44585 Eigenvalues --- 0.466721000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49549710D-05 EMin= 3.08258102D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00415713 RMS(Int)= 0.00001835 Iteration 2 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92025 0.00024 0.00000 0.00004 0.00004 1.92029 R2 2.76661 0.00070 0.00000 0.00120 0.00120 2.76781 R3 1.92115 0.00023 0.00000 0.00011 0.00011 1.92126 R4 1.92025 0.00024 0.00000 0.00004 0.00004 1.92029 R5 1.92115 0.00023 0.00000 0.00011 0.00011 1.92126 A1 1.89553 0.00043 0.00000 0.00066 0.00066 1.89619 A2 1.82123 0.00129 0.00000 0.00559 0.00558 1.82682 A3 1.83469 0.00068 0.00000 0.00194 0.00194 1.83662 A4 1.89553 0.00043 0.00000 0.00067 0.00066 1.89620 A5 1.83469 0.00068 0.00000 0.00194 0.00194 1.83662 A6 1.82124 0.00129 0.00000 0.00559 0.00558 1.82682 D1 0.27925 -0.00306 0.00000 0.00000 -0.00000 0.27925 D2 2.22028 -0.00110 0.00000 0.00753 0.00753 2.22782 D3 2.22028 -0.00110 0.00000 0.00753 0.00753 2.22781 D4 -2.12187 0.00086 0.00000 0.01506 0.01507 -2.10680 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.007776 0.001800 NO RMS Displacement 0.004157 0.001200 NO Predicted change in Energy=-7.459072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.055138 -0.118207 -0.053330 2 7 0 0.026421 0.010932 0.951298 3 7 0 1.445678 -0.010930 1.312499 4 1 0 1.997568 0.118206 0.469085 5 1 0 -0.364391 -0.837563 1.352509 6 1 0 1.597151 0.837563 1.851724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016172 0.000000 3 N 2.032104 1.464662 0.000000 4 H 2.131293 2.032106 1.016172 0.000000 5 H 1.609191 1.016685 1.990295 2.696809 0.000000 6 H 2.696811 1.990296 1.016685 1.609192 2.627339 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.0512182 24.3118246 23.1952569 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1488692580 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.25D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000664 -0.001635 -0.002608 Rot= 1.000000 0.000108 0.000000 -0.000422 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909889133 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000125365 0.002485781 -0.000330325 2 7 -0.000145937 -0.003582246 0.000325977 3 7 -0.000027646 0.003582230 0.000356104 4 1 0.000047802 -0.002485706 -0.000350036 5 1 0.000002475 -0.000001562 -0.000000322 6 1 -0.000002059 0.000001503 -0.000001397 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582246 RMS 0.001463016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002577979 RMS 0.000885691 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 17 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.43D-06 DEPred=-7.46D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 8.4853D-01 6.0949D-02 Trust test= 9.96D-01 RLast= 2.03D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45230 R2 0.00505 0.30688 R3 0.00207 0.00921 0.44513 R4 0.00678 0.00505 0.00207 0.45230 R5 0.00207 0.00920 -0.00040 0.00207 0.44513 A1 -0.00506 0.04509 0.00147 -0.00506 0.00146 A2 0.00266 -0.03095 0.00892 0.00266 0.00893 A3 0.01131 0.05632 0.01149 0.01131 0.01149 A4 -0.00506 0.04509 0.00147 -0.00506 0.00147 A5 0.01131 0.05632 0.01149 0.01132 0.01149 A6 0.00266 -0.03095 0.00893 0.00266 0.00893 D1 -0.01005 -0.03320 -0.00251 -0.01004 -0.00251 D2 -0.00006 -0.00233 -0.00033 -0.00006 -0.00033 D3 -0.00006 -0.00233 -0.00033 -0.00006 -0.00033 D4 0.00992 0.02854 0.00186 0.00992 0.00185 A1 A2 A3 A4 A5 A1 0.17002 A2 -0.01568 0.12317 A3 -0.01112 -0.03743 0.17245 A4 0.01002 -0.01569 -0.01112 0.17002 A5 -0.01112 -0.03743 0.01245 -0.01113 0.17246 A6 -0.01567 -0.03684 -0.03743 -0.01568 -0.03744 D1 -0.00201 -0.00447 -0.01893 -0.00201 -0.01893 D2 0.00205 -0.00058 0.00006 0.00205 0.00006 D3 0.00206 -0.00058 0.00006 0.00206 0.00006 D4 0.00613 0.00331 0.01905 0.00613 0.01905 A6 D1 D2 D3 D4 A6 0.12316 D1 -0.00447 0.01911 D2 -0.00058 -0.00133 0.00261 D3 -0.00058 -0.00132 0.00031 0.00261 D4 0.00331 -0.01946 0.00194 0.00194 0.02564 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03089 0.06071 0.13487 0.16000 0.16000 Eigenvalues --- 0.20272 0.37612 0.44553 0.44553 0.44583 Eigenvalues --- 0.466591000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.08926492D-02 Quartic linear search produced a step of -0.00273. Iteration 1 RMS(Cart)= 0.00002815 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92029 0.00000 -0.00000 0.00000 0.00000 1.92029 R2 2.76781 0.00000 -0.00000 0.00004 0.00004 2.76785 R3 1.92126 0.00000 -0.00000 0.00000 0.00000 1.92126 R4 1.92029 0.00000 -0.00000 0.00000 0.00000 1.92029 R5 1.92126 0.00000 -0.00000 0.00000 0.00000 1.92126 A1 1.89619 0.00036 -0.00000 -0.00004 -0.00004 1.89615 A2 1.82682 0.00096 -0.00002 0.00001 -0.00000 1.82681 A3 1.83662 0.00039 -0.00001 -0.00003 -0.00003 1.83659 A4 1.89620 0.00036 -0.00000 -0.00004 -0.00004 1.89616 A5 1.83662 0.00039 -0.00001 -0.00003 -0.00003 1.83659 A6 1.82682 0.00096 -0.00002 0.00001 -0.00000 1.82682 D1 0.27925 -0.00258 0.00000 0.00000 0.00000 0.27925 D2 2.22782 -0.00114 -0.00002 -0.00001 -0.00003 2.22778 D3 2.22781 -0.00114 -0.00002 -0.00001 -0.00003 2.22778 D4 -2.10680 0.00029 -0.00004 -0.00003 -0.00007 -2.10687 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000052 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-7.406287D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0162 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4647 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0167 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0162 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0167 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6439 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 104.6688 -DE/DX = 0.001 ! ! A3 A(3,2,5) 105.2307 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 108.6441 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 105.2308 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 104.669 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) 15.9998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,6) 127.6446 -DE/DX = -0.0011 ! ! D3 D(5,2,3,4) 127.6443 -DE/DX = -0.0011 ! ! D4 D(5,2,3,6) -120.7109 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00242035 RMS(Int)= 0.00297509 Iteration 2 RMS(Cart)= 0.00001494 RMS(Int)= 0.00297507 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00297507 Iteration 1 RMS(Cart)= 0.00105341 RMS(Int)= 0.00129767 Iteration 2 RMS(Cart)= 0.00045945 RMS(Int)= 0.00144856 Iteration 3 RMS(Cart)= 0.00020059 RMS(Int)= 0.00159345 Iteration 4 RMS(Cart)= 0.00008761 RMS(Int)= 0.00166768 Iteration 5 RMS(Cart)= 0.00003828 RMS(Int)= 0.00170188 Iteration 6 RMS(Cart)= 0.00001672 RMS(Int)= 0.00171713 Iteration 7 RMS(Cart)= 0.00000731 RMS(Int)= 0.00172385 Iteration 8 RMS(Cart)= 0.00000319 RMS(Int)= 0.00172680 Iteration 9 RMS(Cart)= 0.00000139 RMS(Int)= 0.00172808 Iteration 10 RMS(Cart)= 0.00000061 RMS(Int)= 0.00172865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.053524 -0.122746 -0.052459 2 7 0 0.026447 0.013654 0.951340 3 7 0 1.445635 -0.013653 1.312524 4 1 0 1.995734 0.122744 0.469079 5 1 0 -0.364731 -0.834969 1.351926 6 1 0 1.597728 0.834968 1.851375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016176 0.000000 3 N 2.030409 1.464682 0.000000 4 H 2.128785 2.030410 1.016176 0.000000 5 H 1.605120 1.016686 1.988350 2.696002 0.000000 6 H 2.696004 1.988352 1.016686 1.605121 2.624764 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.9593474 24.3256153 23.2158105 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1575496080 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000008 0.003394 0.000043 Rot= 1.000000 -0.000223 0.000000 0.000877 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909802632 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000160359 0.002797449 -0.000636793 2 7 -0.000597026 -0.004274486 -0.000014637 3 7 0.000531320 0.004274482 0.000272611 4 1 0.000163614 -0.002797379 -0.000635946 5 1 -0.000258431 0.000068155 0.000474430 6 1 0.000000163 -0.000068221 0.000540336 ------------------------------------------------------------------- Cartesian Forces: Max 0.004274486 RMS 0.001737851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003011376 RMS 0.001075009 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 18 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45230 R2 0.00505 0.30688 R3 0.00207 0.00921 0.44513 R4 0.00678 0.00505 0.00207 0.45230 R5 0.00207 0.00920 -0.00040 0.00207 0.44513 A1 -0.00506 0.04509 0.00147 -0.00506 0.00146 A2 0.00266 -0.03095 0.00892 0.00266 0.00893 A3 0.01131 0.05632 0.01149 0.01131 0.01149 A4 -0.00506 0.04509 0.00147 -0.00506 0.00147 A5 0.01131 0.05632 0.01149 0.01132 0.01149 A6 0.00266 -0.03095 0.00893 0.00266 0.00893 D1 -0.01005 -0.03320 -0.00251 -0.01004 -0.00251 D2 -0.00006 -0.00233 -0.00033 -0.00006 -0.00033 D3 -0.00006 -0.00233 -0.00033 -0.00006 -0.00033 D4 0.00992 0.02854 0.00186 0.00992 0.00185 A1 A2 A3 A4 A5 A1 0.17002 A2 -0.01568 0.12317 A3 -0.01112 -0.03743 0.17245 A4 0.01002 -0.01569 -0.01112 0.17002 A5 -0.01112 -0.03743 0.01245 -0.01113 0.17246 A6 -0.01567 -0.03684 -0.03743 -0.01568 -0.03744 D1 -0.00201 -0.00447 -0.01893 -0.00201 -0.01893 D2 0.00205 -0.00058 0.00006 0.00205 0.00006 D3 0.00206 -0.00058 0.00006 0.00206 0.00006 D4 0.00613 0.00331 0.01905 0.00613 0.01905 A6 D1 D2 D3 D4 A6 0.12316 D1 -0.00447 0.01911 D2 -0.00058 -0.00133 0.00261 D3 -0.00058 -0.00132 0.00031 0.00261 D4 0.00331 -0.01946 0.00194 0.00194 0.02564 ITU= 0 Eigenvalues --- 0.03097 0.06126 0.13476 0.16000 0.16000 Eigenvalues --- 0.20273 0.37603 0.44553 0.44553 0.44585 Eigenvalues --- 0.466611000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.50823178D-05 EMin= 3.09702499D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00416795 RMS(Int)= 0.00001846 Iteration 2 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92029 0.00024 0.00000 0.00004 0.00004 1.92033 R2 2.76785 0.00069 0.00000 0.00118 0.00118 2.76903 R3 1.92126 0.00023 0.00000 0.00011 0.00011 1.92137 R4 1.92029 0.00024 0.00000 0.00004 0.00004 1.92033 R5 1.92126 0.00023 0.00000 0.00011 0.00011 1.92137 A1 1.89372 0.00042 0.00000 0.00065 0.00065 1.89437 A2 1.82027 0.00128 0.00000 0.00563 0.00562 1.82589 A3 1.83391 0.00067 0.00000 0.00194 0.00194 1.83584 A4 1.89373 0.00042 0.00000 0.00065 0.00065 1.89437 A5 1.83391 0.00067 0.00000 0.00194 0.00194 1.83585 A6 1.82027 0.00128 0.00000 0.00563 0.00562 1.82589 D1 0.29670 -0.00301 0.00000 0.00000 -0.00000 0.29670 D2 2.23552 -0.00108 0.00000 0.00756 0.00756 2.24308 D3 2.23552 -0.00108 0.00000 0.00756 0.00756 2.24307 D4 -2.10885 0.00086 0.00000 0.01511 0.01512 -2.09373 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.007769 0.001800 NO RMS Displacement 0.004168 0.001200 NO Predicted change in Energy=-7.523077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.053742 -0.124616 -0.054521 2 7 0 0.026647 0.012334 0.949191 3 7 0 1.446487 -0.012332 1.310541 4 1 0 1.996911 0.124614 0.467372 5 1 0 -0.366365 -0.832679 1.355717 6 1 0 1.597352 0.832678 1.855486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016197 0.000000 3 N 2.031426 1.465308 0.000000 4 H 2.130650 2.031427 1.016196 0.000000 5 H 1.608682 1.016744 1.990337 2.700119 0.000000 6 H 2.700121 1.990339 1.016744 1.608684 2.622855 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.9745168 24.3118014 23.1767646 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1417419227 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.24D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000663 -0.001654 -0.002603 Rot= 1.000000 0.000109 0.000000 -0.000427 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909810128 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000132694 0.002435313 -0.000343549 2 7 -0.000154700 -0.003503307 0.000338729 3 7 -0.000026058 0.003503296 0.000371522 4 1 0.000047707 -0.002435267 -0.000365106 5 1 0.000002409 -0.000001519 -0.000000275 6 1 -0.000002052 0.000001485 -0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.003503307 RMS 0.001432871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002527693 RMS 0.000868914 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 18 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.50D-06 DEPred=-7.52D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 8.4853D-01 6.1169D-02 Trust test= 9.96D-01 RLast= 2.04D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45228 R2 0.00496 0.30662 R3 0.00205 0.00915 0.44512 R4 0.00675 0.00496 0.00205 0.45228 R5 0.00205 0.00915 -0.00041 0.00205 0.44512 A1 -0.00503 0.04517 0.00149 -0.00504 0.00149 A2 0.00265 -0.03099 0.00892 0.00265 0.00893 A3 0.01132 0.05634 0.01151 0.01132 0.01151 A4 -0.00503 0.04516 0.00150 -0.00504 0.00149 A5 0.01132 0.05634 0.01151 0.01132 0.01151 A6 0.00265 -0.03099 0.00893 0.00265 0.00893 D1 -0.01005 -0.03321 -0.00253 -0.01005 -0.00253 D2 -0.00007 -0.00237 -0.00034 -0.00007 -0.00034 D3 -0.00007 -0.00237 -0.00034 -0.00007 -0.00034 D4 0.00991 0.02847 0.00186 0.00990 0.00185 A1 A2 A3 A4 A5 A1 0.17004 A2 -0.01564 0.12319 A3 -0.01108 -0.03739 0.17251 A4 0.01004 -0.01564 -0.01108 0.17004 A5 -0.01108 -0.03739 0.01251 -0.01108 0.17251 A6 -0.01563 -0.03682 -0.03739 -0.01563 -0.03740 D1 -0.00209 -0.00453 -0.01901 -0.00209 -0.01902 D2 0.00206 -0.00059 0.00006 0.00206 0.00006 D3 0.00207 -0.00059 0.00005 0.00207 0.00005 D4 0.00621 0.00335 0.01913 0.00621 0.01913 A6 D1 D2 D3 D4 A6 0.12318 D1 -0.00453 0.01924 D2 -0.00059 -0.00131 0.00260 D3 -0.00059 -0.00131 0.00030 0.00261 D4 0.00335 -0.01957 0.00192 0.00192 0.02571 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03103 0.06091 0.13468 0.16000 0.16000 Eigenvalues --- 0.20270 0.37605 0.44553 0.44553 0.44584 Eigenvalues --- 0.466481000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.10317472D-02 Quartic linear search produced a step of -0.00257. Iteration 1 RMS(Cart)= 0.00002716 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92033 0.00000 -0.00000 0.00000 0.00000 1.92034 R2 2.76903 0.00000 -0.00000 0.00004 0.00004 2.76907 R3 1.92137 0.00000 -0.00000 0.00000 0.00000 1.92137 R4 1.92033 0.00000 -0.00000 0.00000 0.00000 1.92034 R5 1.92137 0.00000 -0.00000 0.00000 0.00000 1.92137 A1 1.89437 0.00035 -0.00000 -0.00004 -0.00004 1.89433 A2 1.82589 0.00095 -0.00001 0.00001 -0.00000 1.82589 A3 1.83584 0.00039 -0.00000 -0.00003 -0.00003 1.83581 A4 1.89437 0.00035 -0.00000 -0.00004 -0.00004 1.89433 A5 1.83585 0.00039 -0.00000 -0.00003 -0.00003 1.83582 A6 1.82589 0.00095 -0.00001 0.00001 -0.00000 1.82589 D1 0.29670 -0.00253 0.00000 0.00000 0.00000 0.29670 D2 2.24308 -0.00112 -0.00002 -0.00001 -0.00003 2.24305 D3 2.24307 -0.00112 -0.00002 -0.00001 -0.00003 2.24304 D4 -2.09373 0.00028 -0.00004 -0.00003 -0.00007 -2.09380 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-7.307689D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0162 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4653 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0167 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0162 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0167 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5395 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 104.6158 -DE/DX = 0.0009 ! ! A3 A(3,2,5) 105.1861 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 108.5397 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 105.1863 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 104.616 -DE/DX = 0.0009 ! ! D1 D(1,2,3,4) 16.9998 -DE/DX = -0.0025 ! ! D2 D(1,2,3,6) 128.519 -DE/DX = -0.0011 ! ! D3 D(5,2,3,4) 128.5187 -DE/DX = -0.0011 ! ! D4 D(5,2,3,6) -119.9621 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00241775 RMS(Int)= 0.00297730 Iteration 2 RMS(Cart)= 0.00001489 RMS(Int)= 0.00297727 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00297727 Iteration 1 RMS(Cart)= 0.00105387 RMS(Int)= 0.00130053 Iteration 2 RMS(Cart)= 0.00046034 RMS(Int)= 0.00145181 Iteration 3 RMS(Cart)= 0.00020127 RMS(Int)= 0.00159730 Iteration 4 RMS(Cart)= 0.00008804 RMS(Int)= 0.00167196 Iteration 5 RMS(Cart)= 0.00003852 RMS(Int)= 0.00170640 Iteration 6 RMS(Cart)= 0.00001685 RMS(Int)= 0.00172179 Iteration 7 RMS(Cart)= 0.00000737 RMS(Int)= 0.00172858 Iteration 8 RMS(Cart)= 0.00000323 RMS(Int)= 0.00173156 Iteration 9 RMS(Cart)= 0.00000141 RMS(Int)= 0.00173287 Iteration 10 RMS(Cart)= 0.00000062 RMS(Int)= 0.00173344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.052184 -0.129160 -0.053614 2 7 0 0.026686 0.015060 0.949204 3 7 0 1.446446 -0.015058 1.310534 4 1 0 1.995108 0.129158 0.467424 5 1 0 -0.366695 -0.830076 1.355119 6 1 0 1.597928 0.830076 1.855118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016200 0.000000 3 N 2.029732 1.465328 0.000000 4 H 2.128288 2.029733 1.016200 0.000000 5 H 1.604596 1.016745 1.988398 2.699305 0.000000 6 H 2.699307 1.988399 1.016745 1.604597 2.620276 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.8842613 24.3252298 23.1975148 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1504120551 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000002 0.003401 0.000005 Rot= 1.000000 -0.000224 0.000000 0.000879 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909725073 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000170610 0.002745892 -0.000654765 2 7 -0.000601370 -0.004197836 0.000001767 3 7 0.000527280 0.004197848 0.000289130 4 1 0.000163224 -0.002745863 -0.000656591 5 1 -0.000258304 0.000073249 0.000477492 6 1 -0.000001440 -0.000073289 0.000542968 ------------------------------------------------------------------- Cartesian Forces: Max 0.004197848 RMS 0.001708842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002962100 RMS 0.001059133 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 19 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45228 R2 0.00496 0.30662 R3 0.00205 0.00915 0.44512 R4 0.00675 0.00496 0.00205 0.45228 R5 0.00205 0.00915 -0.00041 0.00205 0.44512 A1 -0.00503 0.04517 0.00149 -0.00504 0.00149 A2 0.00265 -0.03099 0.00892 0.00265 0.00893 A3 0.01132 0.05634 0.01151 0.01132 0.01151 A4 -0.00503 0.04516 0.00150 -0.00504 0.00149 A5 0.01132 0.05634 0.01151 0.01132 0.01151 A6 0.00265 -0.03099 0.00893 0.00265 0.00893 D1 -0.01005 -0.03321 -0.00253 -0.01005 -0.00253 D2 -0.00007 -0.00237 -0.00034 -0.00007 -0.00034 D3 -0.00007 -0.00237 -0.00034 -0.00007 -0.00034 D4 0.00991 0.02847 0.00186 0.00990 0.00185 A1 A2 A3 A4 A5 A1 0.17004 A2 -0.01564 0.12319 A3 -0.01108 -0.03739 0.17251 A4 0.01004 -0.01564 -0.01108 0.17004 A5 -0.01108 -0.03739 0.01251 -0.01108 0.17251 A6 -0.01563 -0.03682 -0.03739 -0.01563 -0.03740 D1 -0.00209 -0.00453 -0.01901 -0.00209 -0.01902 D2 0.00206 -0.00059 0.00006 0.00206 0.00006 D3 0.00207 -0.00059 0.00005 0.00207 0.00005 D4 0.00621 0.00335 0.01913 0.00621 0.01913 A6 D1 D2 D3 D4 A6 0.12318 D1 -0.00453 0.01924 D2 -0.00059 -0.00131 0.00260 D3 -0.00059 -0.00131 0.00030 0.00261 D4 0.00335 -0.01957 0.00192 0.00192 0.02571 ITU= 0 Eigenvalues --- 0.03111 0.06146 0.13457 0.16000 0.16000 Eigenvalues --- 0.20271 0.37596 0.44553 0.44553 0.44586 Eigenvalues --- 0.466501000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.52086538D-05 EMin= 3.11093332D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00417893 RMS(Int)= 0.00001857 Iteration 2 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92034 0.00024 0.00000 0.00004 0.00004 1.92038 R2 2.76907 0.00068 0.00000 0.00117 0.00117 2.77024 R3 1.92137 0.00023 0.00000 0.00011 0.00011 1.92148 R4 1.92034 0.00024 0.00000 0.00004 0.00004 1.92038 R5 1.92137 0.00023 0.00000 0.00011 0.00011 1.92148 A1 1.89191 0.00041 0.00000 0.00064 0.00064 1.89254 A2 1.81932 0.00126 0.00000 0.00567 0.00566 1.82499 A3 1.83314 0.00066 0.00000 0.00195 0.00194 1.83508 A4 1.89191 0.00041 0.00000 0.00064 0.00064 1.89255 A5 1.83314 0.00066 0.00000 0.00195 0.00194 1.83508 A6 1.81933 0.00126 0.00000 0.00567 0.00566 1.82499 D1 0.31416 -0.00296 0.00000 0.00000 -0.00000 0.31416 D2 2.25079 -0.00106 0.00000 0.00758 0.00758 2.25838 D3 2.25079 -0.00106 0.00000 0.00758 0.00758 2.25837 D4 -2.09576 0.00085 0.00000 0.01516 0.01516 -2.08060 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.007760 0.001800 NO RMS Displacement 0.004179 0.001200 NO Predicted change in Energy=-7.586590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.052373 -0.131045 -0.055672 2 7 0 0.026885 0.013726 0.947059 3 7 0 1.447296 -0.013724 1.308555 4 1 0 1.996258 0.131044 0.465707 5 1 0 -0.368315 -0.827749 1.358912 6 1 0 1.597537 0.827749 1.859225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016224 0.000000 3 N 2.030736 1.465947 0.000000 4 H 2.130121 2.030737 1.016223 0.000000 5 H 1.608187 1.016802 1.990382 2.703389 0.000000 6 H 2.703390 1.990384 1.016802 1.608188 2.618313 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.8975661 24.3118288 23.1586346 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1347187249 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.23D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000662 -0.001673 -0.002598 Rot= 1.000000 0.000110 0.000000 -0.000432 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909732633 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000139440 0.002382204 -0.000355620 2 7 -0.000162740 -0.003420838 0.000350365 3 7 -0.000024573 0.003420834 0.000385615 4 1 0.000047576 -0.002382204 -0.000378886 5 1 0.000002341 -0.000001469 -0.000000223 6 1 -0.000002044 0.000001472 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.003420838 RMS 0.001401276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002474821 RMS 0.000851224 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 19 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.56D-06 DEPred=-7.59D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 8.4853D-01 6.1391D-02 Trust test= 9.96D-01 RLast= 2.05D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45225 R2 0.00488 0.30638 R3 0.00203 0.00909 0.44511 R4 0.00672 0.00488 0.00203 0.45225 R5 0.00203 0.00909 -0.00042 0.00203 0.44511 A1 -0.00500 0.04524 0.00152 -0.00501 0.00152 A2 0.00264 -0.03103 0.00892 0.00264 0.00893 A3 0.01133 0.05635 0.01152 0.01133 0.01152 A4 -0.00500 0.04524 0.00152 -0.00501 0.00152 A5 0.01133 0.05635 0.01152 0.01133 0.01152 A6 0.00264 -0.03103 0.00893 0.00264 0.00893 D1 -0.01006 -0.03321 -0.00255 -0.01006 -0.00255 D2 -0.00008 -0.00240 -0.00035 -0.00008 -0.00035 D3 -0.00009 -0.00240 -0.00035 -0.00009 -0.00035 D4 0.00989 0.02841 0.00186 0.00989 0.00185 A1 A2 A3 A4 A5 A1 0.17006 A2 -0.01559 0.12321 A3 -0.01103 -0.03735 0.17256 A4 0.01006 -0.01560 -0.01103 0.17006 A5 -0.01104 -0.03735 0.01256 -0.01104 0.17257 A6 -0.01559 -0.03680 -0.03735 -0.01559 -0.03736 D1 -0.00216 -0.00459 -0.01910 -0.00216 -0.01910 D2 0.00206 -0.00060 0.00005 0.00206 0.00005 D3 0.00207 -0.00060 0.00005 0.00207 0.00005 D4 0.00629 0.00338 0.01919 0.00629 0.01920 A6 D1 D2 D3 D4 A6 0.12320 D1 -0.00459 0.01937 D2 -0.00060 -0.00130 0.00260 D3 -0.00060 -0.00130 0.00030 0.00260 D4 0.00339 -0.01967 0.00190 0.00190 0.02578 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03117 0.06111 0.13449 0.16000 0.16000 Eigenvalues --- 0.20268 0.37598 0.44553 0.44553 0.44584 Eigenvalues --- 0.466381000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.11654431D-02 Quartic linear search produced a step of -0.00241. Iteration 1 RMS(Cart)= 0.00002616 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92038 0.00000 -0.00000 0.00000 0.00000 1.92039 R2 2.77024 0.00000 -0.00000 0.00004 0.00003 2.77027 R3 1.92148 0.00000 -0.00000 0.00000 0.00000 1.92148 R4 1.92038 0.00000 -0.00000 0.00000 0.00000 1.92039 R5 1.92148 0.00000 -0.00000 0.00000 0.00000 1.92148 A1 1.89254 0.00034 -0.00000 -0.00004 -0.00004 1.89250 A2 1.82499 0.00093 -0.00001 0.00001 -0.00000 1.82498 A3 1.83508 0.00038 -0.00000 -0.00003 -0.00003 1.83505 A4 1.89255 0.00034 -0.00000 -0.00004 -0.00004 1.89251 A5 1.83508 0.00038 -0.00000 -0.00003 -0.00003 1.83505 A6 1.82499 0.00093 -0.00001 0.00001 -0.00000 1.82499 D1 0.31416 -0.00247 0.00000 0.00000 0.00000 0.31416 D2 2.25838 -0.00110 -0.00002 -0.00001 -0.00003 2.25834 D3 2.25837 -0.00110 -0.00002 -0.00001 -0.00003 2.25834 D4 -2.08060 0.00028 -0.00004 -0.00003 -0.00006 -2.08066 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-7.202368D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0162 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4659 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0168 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0162 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0168 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4347 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 104.564 -DE/DX = 0.0009 ! ! A3 A(3,2,5) 105.1424 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 108.4349 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 105.1426 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 104.5641 -DE/DX = 0.0009 ! ! D1 D(1,2,3,4) 17.9998 -DE/DX = -0.0025 ! ! D2 D(1,2,3,6) 129.3954 -DE/DX = -0.0011 ! ! D3 D(5,2,3,4) 129.3951 -DE/DX = -0.0011 ! ! D4 D(5,2,3,6) -119.2093 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00241531 RMS(Int)= 0.00297947 Iteration 2 RMS(Cart)= 0.00001483 RMS(Int)= 0.00297945 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00297945 Iteration 1 RMS(Cart)= 0.00105438 RMS(Int)= 0.00130337 Iteration 2 RMS(Cart)= 0.00046123 RMS(Int)= 0.00145503 Iteration 3 RMS(Cart)= 0.00020196 RMS(Int)= 0.00160111 Iteration 4 RMS(Cart)= 0.00008847 RMS(Int)= 0.00167620 Iteration 5 RMS(Cart)= 0.00003876 RMS(Int)= 0.00171089 Iteration 6 RMS(Cart)= 0.00001698 RMS(Int)= 0.00172641 Iteration 7 RMS(Cart)= 0.00000744 RMS(Int)= 0.00173327 Iteration 8 RMS(Cart)= 0.00000326 RMS(Int)= 0.00173629 Iteration 9 RMS(Cart)= 0.00000143 RMS(Int)= 0.00173762 Iteration 10 RMS(Cart)= 0.00000063 RMS(Int)= 0.00173820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.050869 -0.135594 -0.054728 2 7 0 0.026937 0.016455 0.947043 3 7 0 1.447258 -0.016453 1.308516 4 1 0 1.994486 0.135593 0.465817 5 1 0 -0.368635 -0.825140 1.358299 6 1 0 1.598111 0.825139 1.858838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016227 0.000000 3 N 2.029042 1.465966 0.000000 4 H 2.127906 2.029044 1.016227 0.000000 5 H 1.604086 1.016803 1.988447 2.702567 0.000000 6 H 2.702569 1.988449 1.016803 1.604087 2.615731 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.8089125 24.3248956 23.1795810 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1433785553 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000012 0.003408 -0.000034 Rot= 1.000000 -0.000224 0.000000 0.000880 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909649105 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000180200 0.002691779 -0.000671555 2 7 -0.000604887 -0.004117805 0.000017127 3 7 0.000523013 0.004117834 0.000304335 4 1 0.000162851 -0.002691806 -0.000675880 5 1 -0.000258131 0.000078358 0.000480477 6 1 -0.000003047 -0.000078361 0.000545496 ------------------------------------------------------------------- Cartesian Forces: Max 0.004117834 RMS 0.001678472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002910407 RMS 0.001042447 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 20 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45225 R2 0.00488 0.30638 R3 0.00203 0.00909 0.44511 R4 0.00672 0.00488 0.00203 0.45225 R5 0.00203 0.00909 -0.00042 0.00203 0.44511 A1 -0.00500 0.04524 0.00152 -0.00501 0.00152 A2 0.00264 -0.03103 0.00892 0.00264 0.00893 A3 0.01133 0.05635 0.01152 0.01133 0.01152 A4 -0.00500 0.04524 0.00152 -0.00501 0.00152 A5 0.01133 0.05635 0.01152 0.01133 0.01152 A6 0.00264 -0.03103 0.00893 0.00264 0.00893 D1 -0.01006 -0.03321 -0.00255 -0.01006 -0.00255 D2 -0.00008 -0.00240 -0.00035 -0.00008 -0.00035 D3 -0.00009 -0.00240 -0.00035 -0.00009 -0.00035 D4 0.00989 0.02841 0.00186 0.00989 0.00185 A1 A2 A3 A4 A5 A1 0.17006 A2 -0.01559 0.12321 A3 -0.01103 -0.03735 0.17256 A4 0.01006 -0.01560 -0.01103 0.17006 A5 -0.01104 -0.03735 0.01256 -0.01104 0.17257 A6 -0.01559 -0.03680 -0.03735 -0.01559 -0.03736 D1 -0.00216 -0.00459 -0.01910 -0.00216 -0.01910 D2 0.00206 -0.00060 0.00005 0.00206 0.00005 D3 0.00207 -0.00060 0.00005 0.00207 0.00005 D4 0.00629 0.00338 0.01919 0.00629 0.01920 A6 D1 D2 D3 D4 A6 0.12320 D1 -0.00459 0.01937 D2 -0.00060 -0.00130 0.00260 D3 -0.00060 -0.00130 0.00030 0.00260 D4 0.00339 -0.01967 0.00190 0.00190 0.02578 ITU= 0 Eigenvalues --- 0.03124 0.06166 0.13438 0.16000 0.16000 Eigenvalues --- 0.20269 0.37588 0.44553 0.44553 0.44586 Eigenvalues --- 0.466391000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.53339513D-05 EMin= 3.12429968D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00419006 RMS(Int)= 0.00001869 Iteration 2 RMS(Cart)= 0.00001541 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92039 0.00025 0.00000 0.00005 0.00005 1.92044 R2 2.77027 0.00067 0.00000 0.00115 0.00115 2.77143 R3 1.92148 0.00023 0.00000 0.00011 0.00011 1.92159 R4 1.92039 0.00025 0.00000 0.00005 0.00005 1.92044 R5 1.92148 0.00023 0.00000 0.00011 0.00011 1.92159 A1 1.89008 0.00040 0.00000 0.00063 0.00062 1.89071 A2 1.81840 0.00125 0.00000 0.00571 0.00570 1.82410 A3 1.83238 0.00065 0.00000 0.00195 0.00195 1.83433 A4 1.89009 0.00040 0.00000 0.00063 0.00062 1.89071 A5 1.83238 0.00065 0.00000 0.00195 0.00195 1.83433 A6 1.81840 0.00125 0.00000 0.00571 0.00570 1.82410 D1 0.33161 -0.00291 0.00000 0.00000 -0.00000 0.33161 D2 2.26610 -0.00103 0.00000 0.00760 0.00761 2.27371 D3 2.26610 -0.00103 0.00000 0.00760 0.00761 2.27370 D4 -2.08260 0.00085 0.00000 0.01521 0.01521 -2.06739 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.007751 0.001800 NO RMS Displacement 0.004190 0.001200 NO Predicted change in Energy=-7.649596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.051030 -0.137496 -0.056782 2 7 0 0.027137 0.015107 0.944903 3 7 0 1.448106 -0.015105 1.306541 4 1 0 1.995609 0.137495 0.464090 5 1 0 -0.370241 -0.822776 1.362094 6 1 0 1.597707 0.822775 1.862940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016253 0.000000 3 N 2.030034 1.466577 0.000000 4 H 2.129708 2.030035 1.016253 0.000000 5 H 1.607704 1.016860 1.990428 2.706617 0.000000 6 H 2.706619 1.990430 1.016860 1.607705 2.613714 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.8204161 24.3119127 23.1408738 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1278042190 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000660 -0.001692 -0.002592 Rot= 1.000000 0.000111 0.000000 -0.000437 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909656729 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000145587 0.002326673 -0.000366508 2 7 -0.000170040 -0.003335173 0.000360854 3 7 -0.000023190 0.003335180 0.000398346 4 1 0.000047407 -0.002326733 -0.000391340 5 1 0.000002271 -0.000001411 -0.000000166 6 1 -0.000002035 0.000001464 -0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.003335180 RMS 0.001368356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002419566 RMS 0.000832688 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 20 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.62D-06 DEPred=-7.65D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 8.4853D-01 6.1613D-02 Trust test= 9.97D-01 RLast= 2.05D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45222 R2 0.00480 0.30615 R3 0.00202 0.00904 0.44510 R4 0.00670 0.00480 0.00201 0.45222 R5 0.00202 0.00904 -0.00042 0.00201 0.44510 A1 -0.00498 0.04531 0.00155 -0.00499 0.00155 A2 0.00263 -0.03106 0.00892 0.00263 0.00893 A3 0.01133 0.05636 0.01154 0.01133 0.01154 A4 -0.00498 0.04530 0.00155 -0.00498 0.00155 A5 0.01133 0.05636 0.01154 0.01134 0.01154 A6 0.00263 -0.03106 0.00893 0.00263 0.00893 D1 -0.01006 -0.03322 -0.00257 -0.01006 -0.00257 D2 -0.00010 -0.00244 -0.00036 -0.00010 -0.00036 D3 -0.00010 -0.00244 -0.00036 -0.00010 -0.00036 D4 0.00987 0.02835 0.00186 0.00987 0.00186 A1 A2 A3 A4 A5 A1 0.17008 A2 -0.01555 0.12323 A3 -0.01099 -0.03731 0.17261 A4 0.01008 -0.01555 -0.01099 0.17008 A5 -0.01100 -0.03732 0.01261 -0.01100 0.17262 A6 -0.01554 -0.03678 -0.03732 -0.01555 -0.03732 D1 -0.00222 -0.00465 -0.01918 -0.00223 -0.01918 D2 0.00206 -0.00061 0.00004 0.00206 0.00004 D3 0.00207 -0.00061 0.00004 0.00207 0.00004 D4 0.00636 0.00342 0.01926 0.00636 0.01926 A6 D1 D2 D3 D4 A6 0.12322 D1 -0.00465 0.01950 D2 -0.00061 -0.00129 0.00260 D3 -0.00061 -0.00129 0.00030 0.00260 D4 0.00342 -0.01978 0.00188 0.00188 0.02584 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03129 0.06131 0.13431 0.16000 0.16000 Eigenvalues --- 0.20266 0.37591 0.44553 0.44553 0.44585 Eigenvalues --- 0.466271000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.12936933D-02 Quartic linear search produced a step of -0.00225. Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92044 0.00000 -0.00000 0.00000 0.00000 1.92044 R2 2.77143 0.00000 -0.00000 0.00004 0.00003 2.77146 R3 1.92159 0.00000 -0.00000 0.00000 0.00000 1.92159 R4 1.92044 0.00000 -0.00000 0.00000 0.00000 1.92044 R5 1.92159 0.00000 -0.00000 0.00000 0.00000 1.92159 A1 1.89071 0.00033 -0.00000 -0.00004 -0.00004 1.89067 A2 1.82410 0.00091 -0.00001 0.00001 -0.00000 1.82410 A3 1.83433 0.00037 -0.00000 -0.00003 -0.00003 1.83430 A4 1.89071 0.00033 -0.00000 -0.00004 -0.00004 1.89067 A5 1.83433 0.00037 -0.00000 -0.00003 -0.00003 1.83430 A6 1.82410 0.00091 -0.00001 0.00001 -0.00000 1.82410 D1 0.33161 -0.00242 0.00000 0.00000 0.00000 0.33161 D2 2.27371 -0.00108 -0.00002 -0.00001 -0.00003 2.27368 D3 2.27370 -0.00108 -0.00002 -0.00001 -0.00003 2.27367 D4 -2.06739 0.00027 -0.00003 -0.00003 -0.00006 -2.06745 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-7.090646D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0163 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4666 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0169 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0163 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0169 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3296 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 104.5132 -DE/DX = 0.0009 ! ! A3 A(3,2,5) 105.0994 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 108.3297 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 105.0996 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 104.5133 -DE/DX = 0.0009 ! ! D1 D(1,2,3,4) 18.9998 -DE/DX = -0.0024 ! ! D2 D(1,2,3,6) 130.2738 -DE/DX = -0.0011 ! ! D3 D(5,2,3,4) 130.2735 -DE/DX = -0.0011 ! ! D4 D(5,2,3,6) -118.4526 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00241301 RMS(Int)= 0.00298163 Iteration 2 RMS(Cart)= 0.00001477 RMS(Int)= 0.00298160 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00298160 Iteration 1 RMS(Cart)= 0.00105494 RMS(Int)= 0.00130618 Iteration 2 RMS(Cart)= 0.00046214 RMS(Int)= 0.00145821 Iteration 3 RMS(Cart)= 0.00020265 RMS(Int)= 0.00160488 Iteration 4 RMS(Cart)= 0.00008890 RMS(Int)= 0.00168039 Iteration 5 RMS(Cart)= 0.00003900 RMS(Int)= 0.00171534 Iteration 6 RMS(Cart)= 0.00001711 RMS(Int)= 0.00173099 Iteration 7 RMS(Cart)= 0.00000751 RMS(Int)= 0.00173792 Iteration 8 RMS(Cart)= 0.00000330 RMS(Int)= 0.00174097 Iteration 9 RMS(Cart)= 0.00000145 RMS(Int)= 0.00174232 Iteration 10 RMS(Cart)= 0.00000063 RMS(Int)= 0.00174290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.049581 -0.142049 -0.055801 2 7 0 0.027202 0.017838 0.944858 3 7 0 1.448070 -0.017837 1.306470 4 1 0 1.993867 0.142048 0.464259 5 1 0 -0.370549 -0.820159 1.361465 6 1 0 1.598279 0.820158 1.862534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016256 0.000000 3 N 2.028342 1.466596 0.000000 4 H 2.127641 2.028343 1.016256 0.000000 5 H 1.603588 1.016861 1.988497 2.705787 0.000000 6 H 2.705789 1.988499 1.016861 1.603589 2.611129 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.7333504 24.3246187 23.1620161 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1364537063 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000022 0.003414 -0.000072 Rot= 1.000000 -0.000225 0.000000 0.000882 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909574803 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000189109 0.002635333 -0.000687131 2 7 -0.000607569 -0.004034734 0.000031411 3 7 0.000518527 0.004034778 0.000318194 4 1 0.000162499 -0.002635424 -0.000693777 5 1 -0.000257912 0.000083483 0.000483380 6 1 -0.000004654 -0.000083436 0.000547923 ------------------------------------------------------------------- Cartesian Forces: Max 0.004034778 RMS 0.001646869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002856500 RMS 0.001025021 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 21 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45222 R2 0.00480 0.30615 R3 0.00202 0.00904 0.44510 R4 0.00670 0.00480 0.00201 0.45222 R5 0.00202 0.00904 -0.00042 0.00201 0.44510 A1 -0.00498 0.04531 0.00155 -0.00499 0.00155 A2 0.00263 -0.03106 0.00892 0.00263 0.00893 A3 0.01133 0.05636 0.01154 0.01133 0.01154 A4 -0.00498 0.04530 0.00155 -0.00498 0.00155 A5 0.01133 0.05636 0.01154 0.01134 0.01154 A6 0.00263 -0.03106 0.00893 0.00263 0.00893 D1 -0.01006 -0.03322 -0.00257 -0.01006 -0.00257 D2 -0.00010 -0.00244 -0.00036 -0.00010 -0.00036 D3 -0.00010 -0.00244 -0.00036 -0.00010 -0.00036 D4 0.00987 0.02835 0.00186 0.00987 0.00186 A1 A2 A3 A4 A5 A1 0.17008 A2 -0.01555 0.12323 A3 -0.01099 -0.03731 0.17261 A4 0.01008 -0.01555 -0.01099 0.17008 A5 -0.01100 -0.03732 0.01261 -0.01100 0.17262 A6 -0.01554 -0.03678 -0.03732 -0.01555 -0.03732 D1 -0.00222 -0.00465 -0.01918 -0.00223 -0.01918 D2 0.00206 -0.00061 0.00004 0.00206 0.00004 D3 0.00207 -0.00061 0.00004 0.00207 0.00004 D4 0.00636 0.00342 0.01926 0.00636 0.01926 A6 D1 D2 D3 D4 A6 0.12322 D1 -0.00465 0.01950 D2 -0.00061 -0.00129 0.00260 D3 -0.00061 -0.00129 0.00030 0.00260 D4 0.00342 -0.01978 0.00188 0.00188 0.02584 ITU= 0 Eigenvalues --- 0.03137 0.06185 0.13420 0.16000 0.16000 Eigenvalues --- 0.20267 0.37581 0.44553 0.44553 0.44587 Eigenvalues --- 0.466291000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.54581918D-05 EMin= 3.13711979D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00420134 RMS(Int)= 0.00001880 Iteration 2 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92045 0.00025 0.00000 0.00005 0.00005 1.92050 R2 2.77146 0.00067 0.00000 0.00114 0.00114 2.77260 R3 1.92159 0.00023 0.00000 0.00011 0.00011 1.92170 R4 1.92045 0.00025 0.00000 0.00005 0.00005 1.92050 R5 1.92159 0.00023 0.00000 0.00011 0.00011 1.92169 A1 1.88825 0.00039 0.00000 0.00062 0.00061 1.88887 A2 1.81749 0.00124 0.00000 0.00575 0.00574 1.82323 A3 1.83164 0.00064 0.00000 0.00196 0.00195 1.83359 A4 1.88826 0.00039 0.00000 0.00062 0.00061 1.88887 A5 1.83164 0.00064 0.00000 0.00196 0.00195 1.83360 A6 1.81749 0.00124 0.00000 0.00575 0.00574 1.82323 D1 0.34906 -0.00286 0.00000 0.00000 -0.00000 0.34906 D2 2.28144 -0.00101 0.00000 0.00763 0.00763 2.28907 D3 2.28144 -0.00101 0.00000 0.00763 0.00763 2.28907 D4 -2.06937 0.00084 0.00000 0.01526 0.01526 -2.05411 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.007741 0.001800 NO RMS Displacement 0.004201 0.001200 NO Predicted change in Energy=-7.712085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.049714 -0.143967 -0.057850 2 7 0 0.027402 0.016477 0.942722 3 7 0 1.448916 -0.016475 1.304499 4 1 0 1.994965 0.143966 0.462522 5 1 0 -0.372140 -0.817757 1.365262 6 1 0 1.597861 0.817757 1.866631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016284 0.000000 3 N 2.029320 1.467198 0.000000 4 H 2.129414 2.029322 1.016284 0.000000 5 H 1.607234 1.016917 1.990475 2.709803 0.000000 6 H 2.709805 1.990478 1.016917 1.607235 2.609058 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.7431181 24.3120584 23.1234886 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1210027240 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000659 -0.001712 -0.002587 Rot= 1.000000 0.000113 0.000000 -0.000442 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909582490 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000151119 0.002268942 -0.000376187 2 7 -0.000176586 -0.003246648 0.000370171 3 7 -0.000021911 0.003246666 0.000409687 4 1 0.000047201 -0.002269070 -0.000402441 5 1 0.000002200 -0.000001347 -0.000000107 6 1 -0.000002024 0.000001457 -0.000001124 ------------------------------------------------------------------- Cartesian Forces: Max 0.003246666 RMS 0.001334238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002362133 RMS 0.000813377 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 21 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.69D-06 DEPred=-7.71D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 8.4853D-01 6.1837D-02 Trust test= 9.97D-01 RLast= 2.06D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45220 R2 0.00473 0.30593 R3 0.00200 0.00899 0.44510 R4 0.00667 0.00473 0.00200 0.45220 R5 0.00200 0.00899 -0.00043 0.00200 0.44509 A1 -0.00496 0.04537 0.00157 -0.00496 0.00157 A2 0.00262 -0.03110 0.00892 0.00262 0.00893 A3 0.01134 0.05637 0.01155 0.01134 0.01155 A4 -0.00495 0.04537 0.00157 -0.00496 0.00157 A5 0.01134 0.05637 0.01155 0.01134 0.01155 A6 0.00262 -0.03110 0.00893 0.00262 0.00893 D1 -0.01007 -0.03323 -0.00260 -0.01007 -0.00259 D2 -0.00011 -0.00247 -0.00037 -0.00011 -0.00037 D3 -0.00011 -0.00247 -0.00037 -0.00011 -0.00037 D4 0.00985 0.02829 0.00186 0.00985 0.00186 A1 A2 A3 A4 A5 A1 0.17010 A2 -0.01551 0.12325 A3 -0.01096 -0.03727 0.17266 A4 0.01010 -0.01551 -0.01096 0.17010 A5 -0.01096 -0.03728 0.01266 -0.01096 0.17267 A6 -0.01550 -0.03676 -0.03728 -0.01550 -0.03728 D1 -0.00229 -0.00471 -0.01926 -0.00229 -0.01926 D2 0.00207 -0.00063 0.00004 0.00207 0.00004 D3 0.00207 -0.00063 0.00003 0.00207 0.00003 D4 0.00643 0.00345 0.01933 0.00643 0.01933 A6 D1 D2 D3 D4 A6 0.12324 D1 -0.00471 0.01964 D2 -0.00063 -0.00127 0.00259 D3 -0.00063 -0.00127 0.00029 0.00259 D4 0.00346 -0.01988 0.00186 0.00186 0.02591 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03142 0.06151 0.13413 0.16000 0.16000 Eigenvalues --- 0.20264 0.37584 0.44553 0.44553 0.44586 Eigenvalues --- 0.466171000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.14164693D-02 Quartic linear search produced a step of -0.00209. Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92050 0.00000 -0.00000 0.00000 0.00000 1.92050 R2 2.77260 0.00000 -0.00000 0.00004 0.00003 2.77264 R3 1.92170 0.00000 -0.00000 0.00000 0.00000 1.92170 R4 1.92050 0.00000 -0.00000 0.00000 0.00000 1.92050 R5 1.92169 0.00000 -0.00000 0.00000 0.00000 1.92170 A1 1.88887 0.00032 -0.00000 -0.00004 -0.00004 1.88883 A2 1.82323 0.00089 -0.00001 0.00001 -0.00000 1.82323 A3 1.83359 0.00036 -0.00000 -0.00003 -0.00003 1.83356 A4 1.88887 0.00032 -0.00000 -0.00004 -0.00004 1.88883 A5 1.83360 0.00036 -0.00000 -0.00003 -0.00003 1.83357 A6 1.82323 0.00089 -0.00001 0.00001 -0.00000 1.82323 D1 0.34906 -0.00236 0.00000 0.00000 0.00000 0.34906 D2 2.28907 -0.00105 -0.00002 -0.00001 -0.00003 2.28904 D3 2.28907 -0.00105 -0.00002 -0.00001 -0.00003 2.28904 D4 -2.05411 0.00026 -0.00003 -0.00002 -0.00006 -2.05417 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-6.972844D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0163 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0169 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0163 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0169 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2242 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 104.4635 -DE/DX = 0.0009 ! ! A3 A(3,2,5) 105.0571 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 108.2244 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 105.0573 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 104.4636 -DE/DX = 0.0009 ! ! D1 D(1,2,3,4) 19.9998 -DE/DX = -0.0024 ! ! D2 D(1,2,3,6) 131.1541 -DE/DX = -0.0011 ! ! D3 D(5,2,3,4) 131.1538 -DE/DX = -0.0011 ! ! D4 D(5,2,3,6) -117.6919 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00241087 RMS(Int)= 0.00298375 Iteration 2 RMS(Cart)= 0.00001471 RMS(Int)= 0.00298373 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00298373 Iteration 1 RMS(Cart)= 0.00105554 RMS(Int)= 0.00130896 Iteration 2 RMS(Cart)= 0.00046307 RMS(Int)= 0.00146136 Iteration 3 RMS(Cart)= 0.00020334 RMS(Int)= 0.00160861 Iteration 4 RMS(Cart)= 0.00008932 RMS(Int)= 0.00168454 Iteration 5 RMS(Cart)= 0.00003925 RMS(Int)= 0.00171973 Iteration 6 RMS(Cart)= 0.00001725 RMS(Int)= 0.00173552 Iteration 7 RMS(Cart)= 0.00000758 RMS(Int)= 0.00174252 Iteration 8 RMS(Cart)= 0.00000333 RMS(Int)= 0.00174561 Iteration 9 RMS(Cart)= 0.00000146 RMS(Int)= 0.00174697 Iteration 10 RMS(Cart)= 0.00000064 RMS(Int)= 0.00174757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.048320 -0.148524 -0.056832 2 7 0 0.027480 0.019211 0.942648 3 7 0 1.448883 -0.019209 1.304396 4 1 0 1.993253 0.148523 0.462750 5 1 0 -0.372437 -0.815134 1.364618 6 1 0 1.598430 0.815134 1.866206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016288 0.000000 3 N 2.027630 1.467217 0.000000 4 H 2.127493 2.027632 1.016288 0.000000 5 H 1.603103 1.016918 1.988549 2.708965 0.000000 6 H 2.708966 1.988552 1.016918 1.603104 2.606469 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.6576251 24.3244047 23.1448264 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1296418212 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000031 0.003420 -0.000110 Rot= 1.000000 -0.000225 0.000000 0.000884 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909502238 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000197322 0.002576776 -0.000701469 2 7 -0.000609414 -0.003948961 0.000044594 3 7 0.000513834 0.003949018 0.000330679 4 1 0.000162166 -0.002576935 -0.000710252 5 1 -0.000257649 0.000088619 0.000486200 6 1 -0.000006259 -0.000088517 0.000550247 ------------------------------------------------------------------- Cartesian Forces: Max 0.003949018 RMS 0.001614159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002800585 RMS 0.001006927 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 22 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45220 R2 0.00473 0.30593 R3 0.00200 0.00899 0.44510 R4 0.00667 0.00473 0.00200 0.45220 R5 0.00200 0.00899 -0.00043 0.00200 0.44509 A1 -0.00496 0.04537 0.00157 -0.00496 0.00157 A2 0.00262 -0.03110 0.00892 0.00262 0.00893 A3 0.01134 0.05637 0.01155 0.01134 0.01155 A4 -0.00495 0.04537 0.00157 -0.00496 0.00157 A5 0.01134 0.05637 0.01155 0.01134 0.01155 A6 0.00262 -0.03110 0.00893 0.00262 0.00893 D1 -0.01007 -0.03323 -0.00260 -0.01007 -0.00259 D2 -0.00011 -0.00247 -0.00037 -0.00011 -0.00037 D3 -0.00011 -0.00247 -0.00037 -0.00011 -0.00037 D4 0.00985 0.02829 0.00186 0.00985 0.00186 A1 A2 A3 A4 A5 A1 0.17010 A2 -0.01551 0.12325 A3 -0.01096 -0.03727 0.17266 A4 0.01010 -0.01551 -0.01096 0.17010 A5 -0.01096 -0.03728 0.01266 -0.01096 0.17267 A6 -0.01550 -0.03676 -0.03728 -0.01550 -0.03728 D1 -0.00229 -0.00471 -0.01926 -0.00229 -0.01926 D2 0.00207 -0.00063 0.00004 0.00207 0.00004 D3 0.00207 -0.00063 0.00003 0.00207 0.00003 D4 0.00643 0.00345 0.01933 0.00643 0.01933 A6 D1 D2 D3 D4 A6 0.12324 D1 -0.00471 0.01964 D2 -0.00063 -0.00127 0.00259 D3 -0.00063 -0.00127 0.00029 0.00259 D4 0.00346 -0.01988 0.00186 0.00186 0.02591 ITU= 0 Eigenvalues --- 0.03149 0.06205 0.13402 0.16000 0.16000 Eigenvalues --- 0.20265 0.37574 0.44553 0.44553 0.44588 Eigenvalues --- 0.466191000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.55813532D-05 EMin= 3.14939090D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00421274 RMS(Int)= 0.00001892 Iteration 2 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92051 0.00025 0.00000 0.00006 0.00006 1.92056 R2 2.77264 0.00066 0.00000 0.00112 0.00112 2.77376 R3 1.92170 0.00023 0.00000 0.00011 0.00011 1.92180 R4 1.92051 0.00025 0.00000 0.00006 0.00006 1.92056 R5 1.92170 0.00023 0.00000 0.00011 0.00011 1.92180 A1 1.88642 0.00038 0.00000 0.00061 0.00060 1.88703 A2 1.81661 0.00122 0.00000 0.00578 0.00578 1.82238 A3 1.83091 0.00063 0.00000 0.00196 0.00196 1.83287 A4 1.88642 0.00038 0.00000 0.00061 0.00060 1.88703 A5 1.83092 0.00063 0.00000 0.00196 0.00196 1.83287 A6 1.81661 0.00122 0.00000 0.00578 0.00578 1.82238 D1 0.36652 -0.00280 0.00000 0.00000 -0.00000 0.36652 D2 2.29682 -0.00098 0.00000 0.00765 0.00765 2.30447 D3 2.29681 -0.00098 0.00000 0.00765 0.00765 2.30447 D4 -2.05607 0.00083 0.00000 0.01530 0.01531 -2.04077 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.007730 0.001800 NO RMS Displacement 0.004213 0.001200 NO Predicted change in Energy=-7.774045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.048427 -0.150458 -0.058877 2 7 0 0.027680 0.017835 0.940516 3 7 0 1.449726 -0.017833 1.302429 4 1 0 1.994325 0.150457 0.461005 5 1 0 -0.374013 -0.812695 1.368417 6 1 0 1.597999 0.812694 1.870296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016318 0.000000 3 N 2.028597 1.467810 0.000000 4 H 2.129240 2.028599 1.016318 0.000000 5 H 1.606777 1.016974 1.990523 2.712947 0.000000 6 H 2.712949 1.990526 1.016974 1.606778 2.604344 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.6657252 24.3122709 23.1064851 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1143183356 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000658 -0.001731 -0.002582 Rot= 1.000000 0.000114 0.000000 -0.000447 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909509987 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000156026 0.002209232 -0.000384637 2 7 -0.000182368 -0.003155597 0.000378300 3 7 -0.000020733 0.003155627 0.000419617 4 1 0.000046956 -0.002209431 -0.000412169 5 1 0.000002129 -0.000001280 -0.000000047 6 1 -0.000002011 0.000001448 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.003155627 RMS 0.001299045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002302726 RMS 0.000793359 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 22 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.75D-06 DEPred=-7.77D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 8.4853D-01 6.2061D-02 Trust test= 9.97D-01 RLast= 2.07D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45217 R2 0.00465 0.30572 R3 0.00198 0.00894 0.44509 R4 0.00665 0.00465 0.00198 0.45217 R5 0.00198 0.00894 -0.00044 0.00198 0.44508 A1 -0.00493 0.04543 0.00159 -0.00494 0.00159 A2 0.00261 -0.03114 0.00892 0.00261 0.00893 A3 0.01135 0.05638 0.01156 0.01135 0.01157 A4 -0.00493 0.04543 0.00160 -0.00494 0.00160 A5 0.01135 0.05638 0.01157 0.01135 0.01157 A6 0.00261 -0.03113 0.00893 0.00261 0.00894 D1 -0.01008 -0.03324 -0.00262 -0.01008 -0.00262 D2 -0.00012 -0.00250 -0.00038 -0.00012 -0.00038 D3 -0.00012 -0.00250 -0.00038 -0.00012 -0.00038 D4 0.00984 0.02823 0.00186 0.00983 0.00186 A1 A2 A3 A4 A5 A1 0.17011 A2 -0.01547 0.12327 A3 -0.01092 -0.03724 0.17270 A4 0.01011 -0.01547 -0.01092 0.17011 A5 -0.01092 -0.03724 0.01271 -0.01092 0.17271 A6 -0.01546 -0.03674 -0.03724 -0.01547 -0.03724 D1 -0.00235 -0.00477 -0.01934 -0.00235 -0.01934 D2 0.00207 -0.00064 0.00003 0.00207 0.00003 D3 0.00208 -0.00064 0.00002 0.00208 0.00002 D4 0.00649 0.00349 0.01939 0.00650 0.01939 A6 D1 D2 D3 D4 A6 0.12326 D1 -0.00477 0.01977 D2 -0.00064 -0.00126 0.00259 D3 -0.00064 -0.00126 0.00029 0.00259 D4 0.00349 -0.01998 0.00184 0.00184 0.02596 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03153 0.06171 0.13397 0.16000 0.16000 Eigenvalues --- 0.20262 0.37577 0.44553 0.44553 0.44587 Eigenvalues --- 0.466081000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.15337597D-02 Quartic linear search produced a step of -0.00194. Iteration 1 RMS(Cart)= 0.00002312 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92056 0.00000 -0.00000 0.00000 0.00000 1.92057 R2 2.77376 0.00000 -0.00000 0.00003 0.00003 2.77379 R3 1.92180 0.00000 -0.00000 0.00000 0.00000 1.92180 R4 1.92056 0.00000 -0.00000 0.00000 0.00000 1.92057 R5 1.92180 0.00000 -0.00000 0.00000 0.00000 1.92180 A1 1.88703 0.00031 -0.00000 -0.00003 -0.00004 1.88699 A2 1.82238 0.00088 -0.00001 0.00001 0.00000 1.82238 A3 1.83287 0.00035 -0.00000 -0.00002 -0.00003 1.83284 A4 1.88703 0.00031 -0.00000 -0.00003 -0.00004 1.88699 A5 1.83287 0.00035 -0.00000 -0.00002 -0.00003 1.83284 A6 1.82238 0.00088 -0.00001 0.00001 0.00000 1.82238 D1 0.36652 -0.00230 0.00000 0.00000 0.00000 0.36652 D2 2.30447 -0.00103 -0.00001 -0.00001 -0.00003 2.30444 D3 2.30447 -0.00103 -0.00001 -0.00001 -0.00003 2.30444 D4 -2.04077 0.00025 -0.00003 -0.00002 -0.00005 -2.04082 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-6.849280D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0163 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4678 -DE/DX = 0.0 ! ! R3 R(2,5) 1.017 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0163 -DE/DX = 0.0 ! ! R5 R(3,6) 1.017 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.1187 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 104.4148 -DE/DX = 0.0009 ! ! A3 A(3,2,5) 105.0157 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 108.1188 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 105.0159 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 104.4149 -DE/DX = 0.0009 ! ! D1 D(1,2,3,4) 20.9998 -DE/DX = -0.0023 ! ! D2 D(1,2,3,6) 132.0364 -DE/DX = -0.001 ! ! D3 D(5,2,3,4) 132.0361 -DE/DX = -0.001 ! ! D4 D(5,2,3,6) -116.9273 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00240888 RMS(Int)= 0.00298586 Iteration 2 RMS(Cart)= 0.00001465 RMS(Int)= 0.00298583 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00298583 Iteration 1 RMS(Cart)= 0.00105619 RMS(Int)= 0.00131171 Iteration 2 RMS(Cart)= 0.00046400 RMS(Int)= 0.00146447 Iteration 3 RMS(Cart)= 0.00020403 RMS(Int)= 0.00161230 Iteration 4 RMS(Cart)= 0.00008975 RMS(Int)= 0.00168865 Iteration 5 RMS(Cart)= 0.00003949 RMS(Int)= 0.00172409 Iteration 6 RMS(Cart)= 0.00001738 RMS(Int)= 0.00174001 Iteration 7 RMS(Cart)= 0.00000765 RMS(Int)= 0.00174708 Iteration 8 RMS(Cart)= 0.00000336 RMS(Int)= 0.00175020 Iteration 9 RMS(Cart)= 0.00000148 RMS(Int)= 0.00175158 Iteration 10 RMS(Cart)= 0.00000065 RMS(Int)= 0.00175218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.047088 -0.155018 -0.057822 2 7 0 0.027771 0.020571 0.940413 3 7 0 1.449695 -0.020569 1.302294 4 1 0 1.992644 0.155017 0.461291 5 1 0 -0.374298 -0.810065 1.367756 6 1 0 1.598565 0.810065 1.869853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016322 0.000000 3 N 2.026907 1.467828 0.000000 4 H 2.127465 2.026909 1.016322 0.000000 5 H 1.602631 1.016975 1.988603 2.712098 0.000000 6 H 2.712100 1.988605 1.016975 1.602632 2.601751 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.5817889 24.3242583 23.1280179 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1229469849 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.15D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000041 0.003426 -0.000149 Rot= 1.000000 -0.000225 0.000000 0.000885 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909431471 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000204827 0.002516330 -0.000714549 2 7 -0.000610422 -0.003860823 0.000056654 3 7 0.000508943 0.003860888 0.000341777 4 1 0.000161853 -0.002516555 -0.000725286 5 1 -0.000257342 0.000093763 0.000488933 6 1 -0.000007859 -0.000093604 0.000552471 ------------------------------------------------------------------- Cartesian Forces: Max 0.003860888 RMS 0.001580470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002742863 RMS 0.000988234 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 23 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45217 R2 0.00465 0.30572 R3 0.00198 0.00894 0.44509 R4 0.00665 0.00465 0.00198 0.45217 R5 0.00198 0.00894 -0.00044 0.00198 0.44508 A1 -0.00493 0.04543 0.00159 -0.00494 0.00159 A2 0.00261 -0.03114 0.00892 0.00261 0.00893 A3 0.01135 0.05638 0.01156 0.01135 0.01157 A4 -0.00493 0.04543 0.00160 -0.00494 0.00160 A5 0.01135 0.05638 0.01157 0.01135 0.01157 A6 0.00261 -0.03113 0.00893 0.00261 0.00894 D1 -0.01008 -0.03324 -0.00262 -0.01008 -0.00262 D2 -0.00012 -0.00250 -0.00038 -0.00012 -0.00038 D3 -0.00012 -0.00250 -0.00038 -0.00012 -0.00038 D4 0.00984 0.02823 0.00186 0.00983 0.00186 A1 A2 A3 A4 A5 A1 0.17011 A2 -0.01547 0.12327 A3 -0.01092 -0.03724 0.17270 A4 0.01011 -0.01547 -0.01092 0.17011 A5 -0.01092 -0.03724 0.01271 -0.01092 0.17271 A6 -0.01546 -0.03674 -0.03724 -0.01547 -0.03724 D1 -0.00235 -0.00477 -0.01934 -0.00235 -0.01934 D2 0.00207 -0.00064 0.00003 0.00207 0.00003 D3 0.00208 -0.00064 0.00002 0.00208 0.00002 D4 0.00649 0.00349 0.01939 0.00650 0.01939 A6 D1 D2 D3 D4 A6 0.12326 D1 -0.00477 0.01977 D2 -0.00064 -0.00126 0.00259 D3 -0.00064 -0.00126 0.00029 0.00259 D4 0.00349 -0.01998 0.00184 0.00184 0.02596 ITU= 0 Eigenvalues --- 0.03161 0.06224 0.13385 0.16000 0.16000 Eigenvalues --- 0.20263 0.37567 0.44553 0.44553 0.44589 Eigenvalues --- 0.466091000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.57033927D-05 EMin= 3.16111195D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00422427 RMS(Int)= 0.00001904 Iteration 2 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92057 0.00025 0.00000 0.00006 0.00006 1.92063 R2 2.77379 0.00065 0.00000 0.00110 0.00110 2.77490 R3 1.92180 0.00023 0.00000 0.00010 0.00010 1.92191 R4 1.92057 0.00025 0.00000 0.00006 0.00006 1.92063 R5 1.92180 0.00023 0.00000 0.00010 0.00010 1.92191 A1 1.88459 0.00037 0.00000 0.00060 0.00060 1.88518 A2 1.81574 0.00121 0.00000 0.00582 0.00581 1.82155 A3 1.83020 0.00062 0.00000 0.00197 0.00196 1.83216 A4 1.88459 0.00037 0.00000 0.00060 0.00060 1.88518 A5 1.83020 0.00062 0.00000 0.00197 0.00196 1.83216 A6 1.81574 0.00121 0.00000 0.00582 0.00581 1.82155 D1 0.38397 -0.00274 0.00000 0.00000 -0.00000 0.38397 D2 2.31223 -0.00096 0.00000 0.00768 0.00768 2.31990 D3 2.31222 -0.00096 0.00000 0.00768 0.00768 2.31990 D4 -2.04271 0.00083 0.00000 0.01535 0.01536 -2.02735 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.007718 0.001800 NO RMS Displacement 0.004224 0.001200 NO Predicted change in Energy=-7.835452D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.047168 -0.156969 -0.059862 2 7 0 0.027971 0.019182 0.938286 3 7 0 1.450536 -0.019180 1.300330 4 1 0 1.993690 0.156968 0.459538 5 1 0 -0.375860 -0.807588 1.371556 6 1 0 1.598120 0.807587 1.873937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016354 0.000000 3 N 2.027863 1.468413 0.000000 4 H 2.129187 2.027865 1.016354 0.000000 5 H 1.606332 1.017030 1.990573 2.716047 0.000000 6 H 2.716049 1.990575 1.017030 1.606333 2.599572 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.5882919 24.3125542 23.0898685 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1077549105 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000657 -0.001751 -0.002577 Rot= 1.000000 0.000115 0.000000 -0.000452 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909439283 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000160302 0.002147768 -0.000391848 2 7 -0.000187382 -0.003062350 0.000385230 3 7 -0.000019655 0.003062393 0.000428124 4 1 0.000046672 -0.002148034 -0.000420513 5 1 0.000002059 -0.000001211 0.000000011 6 1 -0.000001996 0.000001435 -0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.003062393 RMS 0.001262903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002241551 RMS 0.000772705 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 23 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.81D-06 DEPred=-7.84D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 8.4853D-01 6.2286D-02 Trust test= 9.97D-01 RLast= 2.08D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45215 R2 0.00458 0.30552 R3 0.00197 0.00890 0.44508 R4 0.00662 0.00458 0.00197 0.45214 R5 0.00197 0.00890 -0.00045 0.00197 0.44508 A1 -0.00491 0.04548 0.00162 -0.00492 0.00162 A2 0.00260 -0.03117 0.00893 0.00260 0.00893 A3 0.01135 0.05639 0.01158 0.01135 0.01158 A4 -0.00491 0.04548 0.00162 -0.00491 0.00162 A5 0.01135 0.05639 0.01158 0.01135 0.01158 A6 0.00260 -0.03117 0.00893 0.00260 0.00894 D1 -0.01009 -0.03324 -0.00264 -0.01008 -0.00264 D2 -0.00013 -0.00254 -0.00039 -0.00013 -0.00039 D3 -0.00013 -0.00254 -0.00039 -0.00013 -0.00039 D4 0.00982 0.02817 0.00187 0.00982 0.00186 A1 A2 A3 A4 A5 A1 0.17012 A2 -0.01544 0.12329 A3 -0.01089 -0.03720 0.17275 A4 0.01012 -0.01544 -0.01089 0.17012 A5 -0.01089 -0.03720 0.01275 -0.01089 0.17276 A6 -0.01543 -0.03671 -0.03720 -0.01543 -0.03721 D1 -0.00241 -0.00483 -0.01941 -0.00241 -0.01942 D2 0.00207 -0.00065 0.00002 0.00207 0.00002 D3 0.00208 -0.00065 0.00002 0.00208 0.00001 D4 0.00656 0.00352 0.01945 0.00656 0.01945 A6 D1 D2 D3 D4 A6 0.12328 D1 -0.00483 0.01990 D2 -0.00065 -0.00124 0.00259 D3 -0.00065 -0.00124 0.00029 0.00259 D4 0.00353 -0.02008 0.00182 0.00182 0.02602 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03165 0.06190 0.13380 0.16000 0.16000 Eigenvalues --- 0.20260 0.37570 0.44553 0.44553 0.44588 Eigenvalues --- 0.465981000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.16455657D-02 Quartic linear search produced a step of -0.00178. Iteration 1 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92063 0.00000 -0.00000 0.00000 0.00000 1.92063 R2 2.77490 0.00000 -0.00000 0.00003 0.00003 2.77493 R3 1.92191 0.00000 -0.00000 0.00000 0.00000 1.92191 R4 1.92063 0.00000 -0.00000 0.00000 0.00000 1.92063 R5 1.92191 0.00000 -0.00000 0.00000 0.00000 1.92191 A1 1.88518 0.00031 -0.00000 -0.00003 -0.00003 1.88515 A2 1.82155 0.00085 -0.00001 0.00001 0.00000 1.82155 A3 1.83216 0.00034 -0.00000 -0.00002 -0.00003 1.83213 A4 1.88518 0.00031 -0.00000 -0.00003 -0.00003 1.88515 A5 1.83216 0.00034 -0.00000 -0.00002 -0.00003 1.83214 A6 1.82155 0.00085 -0.00001 0.00001 0.00000 1.82155 D1 0.38397 -0.00224 0.00000 0.00000 0.00000 0.38397 D2 2.31990 -0.00100 -0.00001 -0.00001 -0.00002 2.31988 D3 2.31990 -0.00100 -0.00001 -0.00001 -0.00002 2.31988 D4 -2.02735 0.00024 -0.00003 -0.00002 -0.00005 -2.02740 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-6.720275D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0164 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4684 -DE/DX = 0.0 ! ! R3 R(2,5) 1.017 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0164 -DE/DX = 0.0 ! ! R5 R(3,6) 1.017 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.013 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 104.3672 -DE/DX = 0.0009 ! ! A3 A(3,2,5) 104.975 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 108.0131 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 104.9752 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 104.3673 -DE/DX = 0.0009 ! ! D1 D(1,2,3,4) 21.9998 -DE/DX = -0.0022 ! ! D2 D(1,2,3,6) 132.9207 -DE/DX = -0.001 ! ! D3 D(5,2,3,4) 132.9204 -DE/DX = -0.001 ! ! D4 D(5,2,3,6) -116.1587 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00240703 RMS(Int)= 0.00298793 Iteration 2 RMS(Cart)= 0.00001459 RMS(Int)= 0.00298791 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00298791 Iteration 1 RMS(Cart)= 0.00105688 RMS(Int)= 0.00131443 Iteration 2 RMS(Cart)= 0.00046495 RMS(Int)= 0.00146755 Iteration 3 RMS(Cart)= 0.00020473 RMS(Int)= 0.00161595 Iteration 4 RMS(Cart)= 0.00009018 RMS(Int)= 0.00169271 Iteration 5 RMS(Cart)= 0.00003973 RMS(Int)= 0.00172839 Iteration 6 RMS(Cart)= 0.00001751 RMS(Int)= 0.00174445 Iteration 7 RMS(Cart)= 0.00000771 RMS(Int)= 0.00175159 Iteration 8 RMS(Cart)= 0.00000340 RMS(Int)= 0.00175474 Iteration 9 RMS(Cart)= 0.00000150 RMS(Int)= 0.00175614 Iteration 10 RMS(Cart)= 0.00000066 RMS(Int)= 0.00175675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045884 -0.161532 -0.058770 2 7 0 0.028075 0.021919 0.938154 3 7 0 1.450508 -0.021918 1.300165 4 1 0 1.992040 0.161531 0.459883 5 1 0 -0.376132 -0.804952 1.370881 6 1 0 1.598682 0.804952 1.873473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016358 0.000000 3 N 2.026175 1.468430 0.000000 4 H 2.127558 2.026176 1.016358 0.000000 5 H 1.602172 1.017031 1.988657 2.715188 0.000000 6 H 2.715189 1.988660 1.017031 1.602173 2.596975 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.5058951 24.3241840 23.1115958 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1163730548 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000051 0.003431 -0.000187 Rot= 1.000000 -0.000226 0.000000 0.000887 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909362560 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000211615 0.002454219 -0.000726359 2 7 -0.000610601 -0.003770653 0.000067578 3 7 0.000503868 0.003770722 0.000351476 4 1 0.000161560 -0.002454502 -0.000738864 5 1 -0.000256992 0.000098913 0.000491575 6 1 -0.000009451 -0.000098699 0.000554594 ------------------------------------------------------------------- Cartesian Forces: Max 0.003770722 RMS 0.001545927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002683540 RMS 0.000969015 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 24 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45215 R2 0.00458 0.30552 R3 0.00197 0.00890 0.44508 R4 0.00662 0.00458 0.00197 0.45214 R5 0.00197 0.00890 -0.00045 0.00197 0.44508 A1 -0.00491 0.04548 0.00162 -0.00492 0.00162 A2 0.00260 -0.03117 0.00893 0.00260 0.00893 A3 0.01135 0.05639 0.01158 0.01135 0.01158 A4 -0.00491 0.04548 0.00162 -0.00491 0.00162 A5 0.01135 0.05639 0.01158 0.01135 0.01158 A6 0.00260 -0.03117 0.00893 0.00260 0.00894 D1 -0.01009 -0.03324 -0.00264 -0.01008 -0.00264 D2 -0.00013 -0.00254 -0.00039 -0.00013 -0.00039 D3 -0.00013 -0.00254 -0.00039 -0.00013 -0.00039 D4 0.00982 0.02817 0.00187 0.00982 0.00186 A1 A2 A3 A4 A5 A1 0.17012 A2 -0.01544 0.12329 A3 -0.01089 -0.03720 0.17275 A4 0.01012 -0.01544 -0.01089 0.17012 A5 -0.01089 -0.03720 0.01275 -0.01089 0.17276 A6 -0.01543 -0.03671 -0.03720 -0.01543 -0.03721 D1 -0.00241 -0.00483 -0.01941 -0.00241 -0.01942 D2 0.00207 -0.00065 0.00002 0.00207 0.00002 D3 0.00208 -0.00065 0.00002 0.00208 0.00001 D4 0.00656 0.00352 0.01945 0.00656 0.01945 A6 D1 D2 D3 D4 A6 0.12328 D1 -0.00483 0.01990 D2 -0.00065 -0.00124 0.00259 D3 -0.00065 -0.00124 0.00029 0.00259 D4 0.00353 -0.02008 0.00182 0.00182 0.02602 ITU= 0 Eigenvalues --- 0.03172 0.06243 0.13369 0.16000 0.16000 Eigenvalues --- 0.20261 0.37560 0.44553 0.44553 0.44589 Eigenvalues --- 0.466001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.58242703D-05 EMin= 3.17228316D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00423590 RMS(Int)= 0.00001916 Iteration 2 RMS(Cart)= 0.00001582 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92064 0.00025 0.00000 0.00007 0.00007 1.92070 R2 2.77493 0.00064 0.00000 0.00109 0.00109 2.77602 R3 1.92191 0.00023 0.00000 0.00010 0.00010 1.92201 R4 1.92064 0.00025 0.00000 0.00007 0.00007 1.92070 R5 1.92191 0.00023 0.00000 0.00010 0.00010 1.92201 A1 1.88275 0.00036 0.00000 0.00059 0.00059 1.88334 A2 1.81489 0.00119 0.00000 0.00586 0.00585 1.82074 A3 1.82950 0.00061 0.00000 0.00197 0.00197 1.83146 A4 1.88275 0.00036 0.00000 0.00059 0.00059 1.88334 A5 1.82950 0.00061 0.00000 0.00197 0.00197 1.83147 A6 1.81489 0.00119 0.00000 0.00586 0.00585 1.82074 D1 0.40142 -0.00268 0.00000 0.00000 0.00000 0.40142 D2 2.32767 -0.00093 0.00000 0.00770 0.00770 2.33537 D3 2.32767 -0.00093 0.00000 0.00770 0.00770 2.33537 D4 -2.02927 0.00082 0.00000 0.01540 0.01541 -2.01387 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.007705 0.001800 NO RMS Displacement 0.004236 0.001200 NO Predicted change in Energy=-7.889321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045939 -0.163499 -0.060805 2 7 0 0.028277 0.020516 0.936032 3 7 0 1.451345 -0.020515 1.298204 4 1 0 1.993061 0.163498 0.458123 5 1 0 -0.377679 -0.802436 1.374681 6 1 0 1.598224 0.802436 1.877551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016392 0.000000 3 N 2.027119 1.469005 0.000000 4 H 2.129257 2.027121 1.016393 0.000000 5 H 1.605899 1.017086 1.990623 2.719102 0.000000 6 H 2.719104 1.990625 1.017086 1.605900 2.594742 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.5108659 24.3129134 23.0736462 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1013169691 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000655 -0.001770 -0.002571 Rot= 1.000000 0.000116 0.000000 -0.000457 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909370426 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000163947 0.002084801 -0.000397850 2 7 -0.000191671 -0.002967311 0.000390922 3 7 -0.000018620 0.002967364 0.000435194 4 1 0.000046360 -0.002085127 -0.000427498 5 1 0.000001963 -0.000001131 0.000000117 6 1 -0.000001979 0.000001403 -0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002967364 RMS 0.001225962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002178857 RMS 0.000751499 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 24 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.87D-06 DEPred=-7.89D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 8.4853D-01 6.2511D-02 Trust test= 9.97D-01 RLast= 2.08D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45212 R2 0.00451 0.30534 R3 0.00195 0.00886 0.44508 R4 0.00659 0.00451 0.00195 0.45212 R5 0.00195 0.00886 -0.00045 0.00195 0.44507 A1 -0.00489 0.04554 0.00164 -0.00490 0.00164 A2 0.00259 -0.03120 0.00893 0.00259 0.00893 A3 0.01136 0.05640 0.01159 0.01136 0.01160 A4 -0.00489 0.04554 0.00164 -0.00489 0.00164 A5 0.01136 0.05640 0.01159 0.01136 0.01160 A6 0.00259 -0.03120 0.00893 0.00259 0.00894 D1 -0.01009 -0.03325 -0.00267 -0.01009 -0.00266 D2 -0.00015 -0.00257 -0.00040 -0.00015 -0.00040 D3 -0.00015 -0.00257 -0.00040 -0.00015 -0.00040 D4 0.00980 0.02811 0.00187 0.00980 0.00187 A1 A2 A3 A4 A5 A1 0.17014 A2 -0.01540 0.12331 A3 -0.01085 -0.03716 0.17279 A4 0.01014 -0.01540 -0.01085 0.17014 A5 -0.01086 -0.03717 0.01280 -0.01086 0.17280 A6 -0.01539 -0.03669 -0.03717 -0.01539 -0.03717 D1 -0.00247 -0.00489 -0.01949 -0.00247 -0.01949 D2 0.00207 -0.00067 0.00001 0.00207 0.00001 D3 0.00208 -0.00067 0.00001 0.00208 0.00001 D4 0.00662 0.00356 0.01951 0.00662 0.01951 A6 D1 D2 D3 D4 A6 0.12330 D1 -0.00489 0.02003 D2 -0.00067 -0.00123 0.00258 D3 -0.00067 -0.00123 0.00028 0.00258 D4 0.00356 -0.02018 0.00180 0.00180 0.02607 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03175 0.06209 0.13365 0.16000 0.16000 Eigenvalues --- 0.20258 0.37563 0.44553 0.44553 0.44589 Eigenvalues --- 0.465891000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.17518518D-02 Quartic linear search produced a step of -0.00197. Iteration 1 RMS(Cart)= 0.00002203 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92070 0.00000 -0.00000 0.00000 0.00000 1.92071 R2 2.77602 0.00000 -0.00000 0.00003 0.00003 2.77605 R3 1.92201 0.00000 -0.00000 0.00000 0.00000 1.92202 R4 1.92070 0.00000 -0.00000 0.00000 0.00000 1.92071 R5 1.92201 0.00000 -0.00000 0.00000 0.00000 1.92201 A1 1.88334 0.00030 -0.00000 -0.00003 -0.00003 1.88330 A2 1.82074 0.00083 -0.00001 0.00001 -0.00000 1.82074 A3 1.83146 0.00033 -0.00000 -0.00002 -0.00003 1.83144 A4 1.88334 0.00030 -0.00000 -0.00003 -0.00003 1.88331 A5 1.83147 0.00033 -0.00000 -0.00002 -0.00003 1.83144 A6 1.82074 0.00083 -0.00001 0.00001 -0.00000 1.82074 D1 0.40142 -0.00218 -0.00000 0.00000 0.00000 0.40143 D2 2.33537 -0.00097 -0.00002 -0.00001 -0.00003 2.33535 D3 2.33537 -0.00097 -0.00002 -0.00001 -0.00003 2.33534 D4 -2.01387 0.00023 -0.00003 -0.00002 -0.00005 -2.01392 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-2.677892D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0164 -DE/DX = 0.0 ! ! R2 R(2,3) 1.469 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0171 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0164 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0171 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9073 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 104.3206 -DE/DX = 0.0008 ! ! A3 A(3,2,5) 104.9352 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 107.9074 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 104.9354 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 104.3206 -DE/DX = 0.0008 ! ! D1 D(1,2,3,4) 22.9999 -DE/DX = -0.0022 ! ! D2 D(1,2,3,6) 133.807 -DE/DX = -0.001 ! ! D3 D(5,2,3,4) 133.8068 -DE/DX = -0.001 ! ! D4 D(5,2,3,6) -115.3861 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00240507 RMS(Int)= 0.00298967 Iteration 2 RMS(Cart)= 0.00001452 RMS(Int)= 0.00298965 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00298965 Iteration 1 RMS(Cart)= 0.00105765 RMS(Int)= 0.00131715 Iteration 2 RMS(Cart)= 0.00046593 RMS(Int)= 0.00147063 Iteration 3 RMS(Cart)= 0.00020544 RMS(Int)= 0.00161960 Iteration 4 RMS(Cart)= 0.00009062 RMS(Int)= 0.00169678 Iteration 5 RMS(Cart)= 0.00003998 RMS(Int)= 0.00173270 Iteration 6 RMS(Cart)= 0.00001764 RMS(Int)= 0.00174889 Iteration 7 RMS(Cart)= 0.00000778 RMS(Int)= 0.00175609 Iteration 8 RMS(Cart)= 0.00000343 RMS(Int)= 0.00175929 Iteration 9 RMS(Cart)= 0.00000152 RMS(Int)= 0.00176070 Iteration 10 RMS(Cart)= 0.00000067 RMS(Int)= 0.00176132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044709 -0.168064 -0.059675 2 7 0 0.028393 0.023256 0.935872 3 7 0 1.451320 -0.023254 1.298008 4 1 0 1.991441 0.168063 0.458527 5 1 0 -0.377938 -0.799796 1.373989 6 1 0 1.598783 0.799796 1.877066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016396 0.000000 3 N 2.025432 1.469022 0.000000 4 H 2.127773 2.025434 1.016396 0.000000 5 H 1.601724 1.017087 1.988712 2.718231 0.000000 6 H 2.718232 1.988715 1.017087 1.601725 2.592143 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.4299469 24.3241741 23.0955653 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1099189245 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000060 0.003436 -0.000224 Rot= 1.000000 -0.000226 0.000000 0.000888 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909295550 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000217709 0.002390816 -0.000736910 2 7 -0.000609912 -0.003679138 0.000077232 3 7 0.000498641 0.003679205 0.000359639 4 1 0.000161273 -0.002391145 -0.000751008 5 1 -0.000256628 0.000104177 0.000494278 6 1 -0.000011083 -0.000103915 0.000556769 ------------------------------------------------------------------- Cartesian Forces: Max 0.003679205 RMS 0.001510786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002622991 RMS 0.000949406 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 25 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45212 R2 0.00451 0.30534 R3 0.00195 0.00886 0.44508 R4 0.00659 0.00451 0.00195 0.45212 R5 0.00195 0.00886 -0.00045 0.00195 0.44507 A1 -0.00489 0.04554 0.00164 -0.00490 0.00164 A2 0.00259 -0.03120 0.00893 0.00259 0.00893 A3 0.01136 0.05640 0.01159 0.01136 0.01160 A4 -0.00489 0.04554 0.00164 -0.00489 0.00164 A5 0.01136 0.05640 0.01159 0.01136 0.01160 A6 0.00259 -0.03120 0.00893 0.00259 0.00894 D1 -0.01009 -0.03325 -0.00267 -0.01009 -0.00266 D2 -0.00015 -0.00257 -0.00040 -0.00015 -0.00040 D3 -0.00015 -0.00257 -0.00040 -0.00015 -0.00040 D4 0.00980 0.02811 0.00187 0.00980 0.00187 A1 A2 A3 A4 A5 A1 0.17014 A2 -0.01540 0.12331 A3 -0.01085 -0.03716 0.17279 A4 0.01014 -0.01540 -0.01085 0.17014 A5 -0.01086 -0.03717 0.01280 -0.01086 0.17280 A6 -0.01539 -0.03669 -0.03717 -0.01539 -0.03717 D1 -0.00247 -0.00489 -0.01949 -0.00247 -0.01949 D2 0.00207 -0.00067 0.00001 0.00207 0.00001 D3 0.00208 -0.00067 0.00001 0.00208 0.00001 D4 0.00662 0.00356 0.01951 0.00662 0.01951 A6 D1 D2 D3 D4 A6 0.12330 D1 -0.00489 0.02003 D2 -0.00067 -0.00123 0.00258 D3 -0.00067 -0.00123 0.00028 0.00258 D4 0.00356 -0.02018 0.00180 0.00180 0.02607 ITU= 0 Eigenvalues --- 0.03183 0.06262 0.13353 0.16000 0.16000 Eigenvalues --- 0.20259 0.37553 0.44553 0.44553 0.44590 Eigenvalues --- 0.465911000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.59548490D-05 EMin= 3.18290277D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00424924 RMS(Int)= 0.00001929 Iteration 2 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92071 0.00026 0.00000 0.00007 0.00007 1.92078 R2 2.77605 0.00063 0.00000 0.00107 0.00107 2.77712 R3 1.92202 0.00023 0.00000 0.00010 0.00010 1.92212 R4 1.92071 0.00026 0.00000 0.00007 0.00007 1.92078 R5 1.92202 0.00023 0.00000 0.00010 0.00010 1.92212 A1 1.88091 0.00035 0.00000 0.00059 0.00059 1.88149 A2 1.81405 0.00117 0.00000 0.00590 0.00589 1.81994 A3 1.82881 0.00060 0.00000 0.00198 0.00197 1.83078 A4 1.88091 0.00035 0.00000 0.00059 0.00059 1.88150 A5 1.82881 0.00060 0.00000 0.00198 0.00197 1.83079 A6 1.81405 0.00117 0.00000 0.00590 0.00589 1.81994 D1 0.41888 -0.00262 0.00000 0.00000 0.00000 0.41888 D2 2.34315 -0.00090 0.00000 0.00773 0.00773 2.35088 D3 2.34314 -0.00090 0.00000 0.00773 0.00773 2.35087 D4 -2.01578 0.00081 0.00000 0.01546 0.01546 -2.00031 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.007694 0.001800 NO RMS Displacement 0.004250 0.001200 NO Predicted change in Energy=-7.955167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044741 -0.170049 -0.061705 2 7 0 0.028596 0.021838 0.933753 3 7 0 1.452155 -0.021836 1.296050 4 1 0 1.992439 0.170048 0.456759 5 1 0 -0.379470 -0.797241 1.377790 6 1 0 1.598311 0.797240 1.881138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016433 0.000000 3 N 2.026367 1.469587 0.000000 4 H 2.129453 2.026369 1.016433 0.000000 5 H 1.605478 1.017141 1.990674 2.722113 0.000000 6 H 2.722114 1.990676 1.017141 1.605479 2.589854 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.4335200 24.3133499 23.0578185 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0950064098 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000654 -0.001790 -0.002567 Rot= 1.000000 0.000118 0.000000 -0.000463 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909303483 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000166947 0.002020494 -0.000402563 2 7 -0.000195169 -0.002870658 0.000395429 3 7 -0.000017711 0.002870720 0.000440841 4 1 0.000045996 -0.002020865 -0.000433049 5 1 0.000001903 -0.000001060 0.000000167 6 1 -0.000001965 0.000001370 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.002870720 RMS 0.001188292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002114758 RMS 0.000729780 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 25 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.93D-06 DEPred=-7.96D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 8.4853D-01 6.2762D-02 Trust test= 9.97D-01 RLast= 2.09D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45210 R2 0.00445 0.30516 R3 0.00194 0.00882 0.44507 R4 0.00657 0.00445 0.00194 0.45210 R5 0.00194 0.00882 -0.00046 0.00194 0.44507 A1 -0.00487 0.04558 0.00166 -0.00488 0.00166 A2 0.00258 -0.03124 0.00893 0.00258 0.00894 A3 0.01136 0.05640 0.01161 0.01136 0.01161 A4 -0.00487 0.04558 0.00166 -0.00487 0.00166 A5 0.01136 0.05640 0.01161 0.01137 0.01161 A6 0.00258 -0.03123 0.00894 0.00258 0.00894 D1 -0.01010 -0.03326 -0.00269 -0.01010 -0.00269 D2 -0.00016 -0.00260 -0.00041 -0.00016 -0.00041 D3 -0.00016 -0.00260 -0.00041 -0.00016 -0.00041 D4 0.00978 0.02806 0.00187 0.00978 0.00187 A1 A2 A3 A4 A5 A1 0.17015 A2 -0.01537 0.12333 A3 -0.01082 -0.03713 0.17283 A4 0.01015 -0.01537 -0.01082 0.17015 A5 -0.01083 -0.03713 0.01284 -0.01083 0.17284 A6 -0.01536 -0.03667 -0.03713 -0.01536 -0.03714 D1 -0.00252 -0.00495 -0.01956 -0.00252 -0.01957 D2 0.00207 -0.00068 0.00000 0.00207 0.00000 D3 0.00208 -0.00068 -0.00000 0.00208 -0.00000 D4 0.00667 0.00359 0.01956 0.00667 0.01957 A6 D1 D2 D3 D4 A6 0.12332 D1 -0.00495 0.02016 D2 -0.00068 -0.00121 0.00258 D3 -0.00068 -0.00121 0.00028 0.00258 D4 0.00359 -0.02028 0.00177 0.00177 0.02613 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03185 0.06228 0.13350 0.16000 0.16000 Eigenvalues --- 0.20256 0.37556 0.44553 0.44553 0.44590 Eigenvalues --- 0.465811000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.18527177D-02 Quartic linear search produced a step of -0.00181. Iteration 1 RMS(Cart)= 0.00002095 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92078 0.00000 -0.00000 0.00000 0.00000 1.92078 R2 2.77712 0.00000 -0.00000 0.00003 0.00003 2.77715 R3 1.92212 0.00000 -0.00000 0.00000 0.00000 1.92212 R4 1.92078 0.00000 -0.00000 0.00000 0.00000 1.92078 R5 1.92212 0.00000 -0.00000 0.00000 0.00000 1.92212 A1 1.88149 0.00029 -0.00000 -0.00003 -0.00003 1.88146 A2 1.81994 0.00081 -0.00001 0.00001 0.00000 1.81994 A3 1.83078 0.00032 -0.00000 -0.00002 -0.00003 1.83076 A4 1.88150 0.00029 -0.00000 -0.00003 -0.00003 1.88146 A5 1.83079 0.00032 -0.00000 -0.00002 -0.00003 1.83076 A6 1.81994 0.00081 -0.00001 0.00001 0.00000 1.81994 D1 0.41888 -0.00211 -0.00000 0.00000 0.00000 0.41888 D2 2.35088 -0.00095 -0.00001 -0.00001 -0.00002 2.35085 D3 2.35087 -0.00095 -0.00001 -0.00001 -0.00002 2.35085 D4 -2.00031 0.00022 -0.00003 -0.00002 -0.00005 -2.00036 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-2.639490D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0164 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4696 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0171 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0164 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0171 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.8017 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 104.275 -DE/DX = 0.0008 ! ! A3 A(3,2,5) 104.8961 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 107.8018 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 104.8964 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 104.2751 -DE/DX = 0.0008 ! ! D1 D(1,2,3,4) 23.9999 -DE/DX = -0.0021 ! ! D2 D(1,2,3,6) 134.6953 -DE/DX = -0.0009 ! ! D3 D(5,2,3,4) 134.6951 -DE/DX = -0.0009 ! ! D4 D(5,2,3,6) -114.6095 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00240351 RMS(Int)= 0.00299169 Iteration 2 RMS(Cart)= 0.00001446 RMS(Int)= 0.00299166 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00299166 Iteration 1 RMS(Cart)= 0.00105842 RMS(Int)= 0.00131980 Iteration 2 RMS(Cart)= 0.00046689 RMS(Int)= 0.00147363 Iteration 3 RMS(Cart)= 0.00020614 RMS(Int)= 0.00162316 Iteration 4 RMS(Cart)= 0.00009105 RMS(Int)= 0.00170074 Iteration 5 RMS(Cart)= 0.00004022 RMS(Int)= 0.00173690 Iteration 6 RMS(Cart)= 0.00001777 RMS(Int)= 0.00175322 Iteration 7 RMS(Cart)= 0.00000785 RMS(Int)= 0.00176050 Iteration 8 RMS(Cart)= 0.00000347 RMS(Int)= 0.00176372 Iteration 9 RMS(Cart)= 0.00000153 RMS(Int)= 0.00176515 Iteration 10 RMS(Cart)= 0.00000068 RMS(Int)= 0.00176578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.043564 -0.174616 -0.060538 2 7 0 0.028725 0.024578 0.933564 3 7 0 1.452132 -0.024577 1.295822 4 1 0 1.990848 0.174615 0.457222 5 1 0 -0.379716 -0.794596 1.377083 6 1 0 1.598865 0.794595 1.880634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016436 0.000000 3 N 2.024681 1.469604 0.000000 4 H 2.128114 2.024683 1.016437 0.000000 5 H 1.601289 1.017142 1.988768 2.721229 0.000000 6 H 2.721230 1.988771 1.017142 1.601290 2.587252 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.3541065 24.3242551 23.0799302 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1035975525 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.12D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000070 0.003441 -0.000262 Rot= 1.000000 -0.000226 0.000000 0.000889 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909230496 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000223054 0.002326033 -0.000746163 2 7 -0.000608471 -0.003585881 0.000085870 3 7 0.000493241 0.003585942 0.000366545 4 1 0.000161020 -0.002326394 -0.000761659 5 1 -0.000256191 0.000109326 0.000496719 6 1 -0.000012653 -0.000109027 0.000558688 ------------------------------------------------------------------- Cartesian Forces: Max 0.003585942 RMS 0.001474908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002561067 RMS 0.000929342 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 26 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45210 R2 0.00445 0.30516 R3 0.00194 0.00882 0.44507 R4 0.00657 0.00445 0.00194 0.45210 R5 0.00194 0.00882 -0.00046 0.00194 0.44507 A1 -0.00487 0.04558 0.00166 -0.00488 0.00166 A2 0.00258 -0.03124 0.00893 0.00258 0.00894 A3 0.01136 0.05640 0.01161 0.01136 0.01161 A4 -0.00487 0.04558 0.00166 -0.00487 0.00166 A5 0.01136 0.05640 0.01161 0.01137 0.01161 A6 0.00258 -0.03123 0.00894 0.00258 0.00894 D1 -0.01010 -0.03326 -0.00269 -0.01010 -0.00269 D2 -0.00016 -0.00260 -0.00041 -0.00016 -0.00041 D3 -0.00016 -0.00260 -0.00041 -0.00016 -0.00041 D4 0.00978 0.02806 0.00187 0.00978 0.00187 A1 A2 A3 A4 A5 A1 0.17015 A2 -0.01537 0.12333 A3 -0.01082 -0.03713 0.17283 A4 0.01015 -0.01537 -0.01082 0.17015 A5 -0.01083 -0.03713 0.01284 -0.01083 0.17284 A6 -0.01536 -0.03667 -0.03713 -0.01536 -0.03714 D1 -0.00252 -0.00495 -0.01956 -0.00252 -0.01957 D2 0.00207 -0.00068 0.00000 0.00207 0.00000 D3 0.00208 -0.00068 -0.00000 0.00208 -0.00000 D4 0.00667 0.00359 0.01956 0.00667 0.01957 A6 D1 D2 D3 D4 A6 0.12332 D1 -0.00495 0.02016 D2 -0.00068 -0.00121 0.00258 D3 -0.00068 -0.00121 0.00028 0.00258 D4 0.00359 -0.02028 0.00177 0.00177 0.02613 ITU= 0 Eigenvalues --- 0.03193 0.06280 0.13338 0.16000 0.16000 Eigenvalues --- 0.20257 0.37545 0.44553 0.44553 0.44591 Eigenvalues --- 0.465821000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.60728116D-05 EMin= 3.19297711D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00426096 RMS(Int)= 0.00001942 Iteration 2 RMS(Cart)= 0.00001606 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92079 0.00026 0.00000 0.00007 0.00007 1.92086 R2 2.77715 0.00062 0.00000 0.00105 0.00105 2.77820 R3 1.92212 0.00023 0.00000 0.00010 0.00010 1.92222 R4 1.92079 0.00026 0.00000 0.00007 0.00007 1.92086 R5 1.92212 0.00023 0.00000 0.00010 0.00010 1.92222 A1 1.87907 0.00034 0.00000 0.00059 0.00058 1.87965 A2 1.81324 0.00115 0.00000 0.00593 0.00593 1.81916 A3 1.82814 0.00059 0.00000 0.00198 0.00198 1.83012 A4 1.87907 0.00034 0.00000 0.00059 0.00058 1.87965 A5 1.82814 0.00059 0.00000 0.00198 0.00198 1.83012 A6 1.81324 0.00115 0.00000 0.00593 0.00593 1.81917 D1 0.43633 -0.00256 0.00000 0.00000 0.00000 0.43633 D2 2.35866 -0.00088 0.00000 0.00775 0.00776 2.36641 D3 2.35865 -0.00088 0.00000 0.00775 0.00776 2.36641 D4 -2.00220 0.00081 0.00000 0.01551 0.01551 -1.98669 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.007679 0.001800 NO RMS Displacement 0.004261 0.001200 NO Predicted change in Energy=-8.014729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.043573 -0.176617 -0.062562 2 7 0 0.028928 0.023146 0.931450 3 7 0 1.452963 -0.023145 1.293869 4 1 0 1.991823 0.176616 0.455448 5 1 0 -0.381233 -0.792001 1.380884 6 1 0 1.598380 0.792001 1.884697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016475 0.000000 3 N 2.025606 1.470159 0.000000 4 H 2.129776 2.025608 1.016476 0.000000 5 H 1.605070 1.017196 1.990725 2.725077 0.000000 6 H 2.725078 1.990728 1.017196 1.605070 2.584909 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.3563073 24.3138652 23.0423903 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0888265746 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.15D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000653 -0.001810 -0.002562 Rot= 1.000000 0.000119 0.000000 -0.000468 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909238489 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000169321 0.001955091 -0.000406064 2 7 -0.000197884 -0.002772790 0.000398765 3 7 -0.000016928 0.002772857 0.000445081 4 1 0.000045598 -0.001955492 -0.000437242 5 1 0.000001830 -0.000000999 0.000000212 6 1 -0.000001937 0.000001332 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002772857 RMS 0.001150044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002049507 RMS 0.000707635 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 26 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.99D-06 DEPred=-8.01D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 8.4853D-01 6.2988D-02 Trust test= 9.97D-01 RLast= 2.10D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45207 R2 0.00439 0.30499 R3 0.00193 0.00878 0.44507 R4 0.00655 0.00439 0.00193 0.45207 R5 0.00193 0.00878 -0.00046 0.00192 0.44506 A1 -0.00485 0.04563 0.00168 -0.00486 0.00168 A2 0.00257 -0.03127 0.00893 0.00257 0.00894 A3 0.01137 0.05641 0.01162 0.01137 0.01162 A4 -0.00485 0.04563 0.00168 -0.00486 0.00168 A5 0.01137 0.05641 0.01162 0.01137 0.01162 A6 0.00257 -0.03126 0.00894 0.00257 0.00895 D1 -0.01011 -0.03327 -0.00272 -0.01011 -0.00271 D2 -0.00017 -0.00264 -0.00042 -0.00017 -0.00042 D3 -0.00017 -0.00263 -0.00042 -0.00017 -0.00042 D4 0.00977 0.02800 0.00188 0.00977 0.00187 A1 A2 A3 A4 A5 A1 0.17016 A2 -0.01533 0.12335 A3 -0.01080 -0.03710 0.17287 A4 0.01016 -0.01534 -0.01080 0.17016 A5 -0.01080 -0.03710 0.01288 -0.01080 0.17288 A6 -0.01532 -0.03665 -0.03710 -0.01533 -0.03710 D1 -0.00257 -0.00501 -0.01963 -0.00257 -0.01964 D2 0.00207 -0.00069 -0.00001 0.00207 -0.00001 D3 0.00208 -0.00069 -0.00001 0.00208 -0.00001 D4 0.00672 0.00362 0.01962 0.00673 0.01962 A6 D1 D2 D3 D4 A6 0.12334 D1 -0.00501 0.02029 D2 -0.00069 -0.00119 0.00258 D3 -0.00069 -0.00119 0.00028 0.00258 D4 0.00362 -0.02038 0.00175 0.00175 0.02617 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03195 0.06247 0.13336 0.16000 0.16000 Eigenvalues --- 0.20254 0.37549 0.44553 0.44553 0.44591 Eigenvalues --- 0.465731000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.19481165D-02 Quartic linear search produced a step of -0.00164. Iteration 1 RMS(Cart)= 0.00001986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92086 0.00000 -0.00000 0.00000 0.00000 1.92086 R2 2.77820 0.00000 -0.00000 0.00003 0.00003 2.77823 R3 1.92222 0.00000 -0.00000 0.00000 0.00000 1.92222 R4 1.92086 0.00000 -0.00000 0.00000 0.00000 1.92086 R5 1.92222 0.00000 -0.00000 0.00000 0.00000 1.92222 A1 1.87965 0.00028 -0.00000 -0.00003 -0.00003 1.87962 A2 1.81916 0.00079 -0.00001 0.00001 0.00000 1.81917 A3 1.83012 0.00030 -0.00000 -0.00002 -0.00003 1.83009 A4 1.87965 0.00028 -0.00000 -0.00003 -0.00003 1.87962 A5 1.83012 0.00030 -0.00000 -0.00002 -0.00003 1.83009 A6 1.81917 0.00079 -0.00001 0.00001 0.00000 1.81917 D1 0.43633 -0.00205 -0.00000 0.00000 0.00000 0.43633 D2 2.36641 -0.00092 -0.00001 -0.00001 -0.00002 2.36639 D3 2.36641 -0.00092 -0.00001 -0.00001 -0.00002 2.36639 D4 -1.98669 0.00021 -0.00003 -0.00002 -0.00005 -1.98674 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-2.596844D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0165 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4702 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0172 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0165 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0172 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.6961 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 104.2305 -DE/DX = 0.0008 ! ! A3 A(3,2,5) 104.858 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 107.6963 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 104.8582 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 104.2305 -DE/DX = 0.0008 ! ! D1 D(1,2,3,4) 24.9999 -DE/DX = -0.002 ! ! D2 D(1,2,3,6) 135.5856 -DE/DX = -0.0009 ! ! D3 D(5,2,3,4) 135.5854 -DE/DX = -0.0009 ! ! D4 D(5,2,3,6) -113.8289 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00240208 RMS(Int)= 0.00299367 Iteration 2 RMS(Cart)= 0.00001439 RMS(Int)= 0.00299365 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00299365 Iteration 1 RMS(Cart)= 0.00105923 RMS(Int)= 0.00132241 Iteration 2 RMS(Cart)= 0.00046787 RMS(Int)= 0.00147659 Iteration 3 RMS(Cart)= 0.00020684 RMS(Int)= 0.00162667 Iteration 4 RMS(Cart)= 0.00009148 RMS(Int)= 0.00170465 Iteration 5 RMS(Cart)= 0.00004046 RMS(Int)= 0.00174105 Iteration 6 RMS(Cart)= 0.00001790 RMS(Int)= 0.00175750 Iteration 7 RMS(Cart)= 0.00000792 RMS(Int)= 0.00176484 Iteration 8 RMS(Cart)= 0.00000350 RMS(Int)= 0.00176810 Iteration 9 RMS(Cart)= 0.00000155 RMS(Int)= 0.00176955 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.00177019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.042451 -0.181185 -0.061358 2 7 0 0.029070 0.025887 0.931232 3 7 0 1.452943 -0.025886 1.293609 4 1 0 1.990262 0.181184 0.455969 5 1 0 -0.381465 -0.789351 1.380161 6 1 0 1.598930 0.789351 1.884174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016479 0.000000 3 N 2.023921 1.470175 0.000000 4 H 2.128582 2.023924 1.016479 0.000000 5 H 1.600867 1.017197 1.988825 2.724180 0.000000 6 H 2.724181 1.988828 1.017197 1.600867 2.582304 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.2783787 24.3244176 23.0646948 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0974072882 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.11D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000080 0.003445 -0.000300 Rot= 1.000000 -0.000226 0.000000 0.000890 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909167431 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000227681 0.002260245 -0.000754148 2 7 -0.000606247 -0.003491569 0.000093366 3 7 0.000487701 0.003491623 0.000372071 4 1 0.000160787 -0.002260622 -0.000770858 5 1 -0.000255714 0.000114472 0.000499060 6 1 -0.000014207 -0.000114148 0.000560509 ------------------------------------------------------------------- Cartesian Forces: Max 0.003491623 RMS 0.001438552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002498149 RMS 0.000908965 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 27 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45207 R2 0.00439 0.30499 R3 0.00193 0.00878 0.44507 R4 0.00655 0.00439 0.00193 0.45207 R5 0.00193 0.00878 -0.00046 0.00192 0.44506 A1 -0.00485 0.04563 0.00168 -0.00486 0.00168 A2 0.00257 -0.03127 0.00893 0.00257 0.00894 A3 0.01137 0.05641 0.01162 0.01137 0.01162 A4 -0.00485 0.04563 0.00168 -0.00486 0.00168 A5 0.01137 0.05641 0.01162 0.01137 0.01162 A6 0.00257 -0.03126 0.00894 0.00257 0.00895 D1 -0.01011 -0.03327 -0.00272 -0.01011 -0.00271 D2 -0.00017 -0.00264 -0.00042 -0.00017 -0.00042 D3 -0.00017 -0.00263 -0.00042 -0.00017 -0.00042 D4 0.00977 0.02800 0.00188 0.00977 0.00187 A1 A2 A3 A4 A5 A1 0.17016 A2 -0.01533 0.12335 A3 -0.01080 -0.03710 0.17287 A4 0.01016 -0.01534 -0.01080 0.17016 A5 -0.01080 -0.03710 0.01288 -0.01080 0.17288 A6 -0.01532 -0.03665 -0.03710 -0.01533 -0.03710 D1 -0.00257 -0.00501 -0.01963 -0.00257 -0.01964 D2 0.00207 -0.00069 -0.00001 0.00207 -0.00001 D3 0.00208 -0.00069 -0.00001 0.00208 -0.00001 D4 0.00672 0.00362 0.01962 0.00673 0.01962 A6 D1 D2 D3 D4 A6 0.12334 D1 -0.00501 0.02029 D2 -0.00069 -0.00119 0.00258 D3 -0.00069 -0.00119 0.00028 0.00258 D4 0.00362 -0.02038 0.00175 0.00175 0.02617 ITU= 0 Eigenvalues --- 0.03203 0.06298 0.13324 0.16000 0.16000 Eigenvalues --- 0.20254 0.37538 0.44553 0.44553 0.44593 Eigenvalues --- 0.465741000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.61895120D-05 EMin= 3.20250373D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00427274 RMS(Int)= 0.00001954 Iteration 2 RMS(Cart)= 0.00001617 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92087 0.00026 0.00000 0.00008 0.00008 1.92094 R2 2.77823 0.00061 0.00000 0.00103 0.00103 2.77926 R3 1.92222 0.00023 0.00000 0.00010 0.00010 1.92232 R4 1.92087 0.00026 0.00000 0.00008 0.00008 1.92094 R5 1.92222 0.00023 0.00000 0.00010 0.00010 1.92232 A1 1.87723 0.00033 0.00000 0.00058 0.00058 1.87781 A2 1.81244 0.00113 0.00000 0.00597 0.00596 1.81840 A3 1.82748 0.00058 0.00000 0.00199 0.00198 1.82946 A4 1.87724 0.00033 0.00000 0.00058 0.00058 1.87782 A5 1.82749 0.00058 0.00000 0.00199 0.00198 1.82947 A6 1.81244 0.00113 0.00000 0.00597 0.00596 1.81840 D1 0.45378 -0.00250 0.00000 0.00000 0.00000 0.45378 D2 2.37421 -0.00085 0.00000 0.00778 0.00778 2.38199 D3 2.37420 -0.00085 0.00000 0.00778 0.00778 2.38199 D4 -1.98856 0.00080 0.00000 0.01556 0.01556 -1.97300 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.007663 0.001800 NO RMS Displacement 0.004273 0.001200 NO Predicted change in Energy=-8.073669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.042437 -0.183203 -0.063376 2 7 0 0.029274 0.024441 0.929123 3 7 0 1.453772 -0.024440 1.291659 4 1 0 1.991214 0.183202 0.454190 5 1 0 -0.382966 -0.786718 1.383961 6 1 0 1.598431 0.786717 1.888229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016520 0.000000 3 N 2.024837 1.470719 0.000000 4 H 2.130227 2.024840 1.016520 0.000000 5 H 1.604673 1.017251 1.990777 2.727994 0.000000 6 H 2.727995 1.990779 1.017250 1.604673 2.579907 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.2792861 24.3144626 23.0273657 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0827806579 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.15D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000652 -0.001830 -0.002557 Rot= 1.000000 0.000120 -0.000000 -0.000473 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909175483 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000171074 0.001888816 -0.000408336 2 7 -0.000199864 -0.002674020 0.000400906 3 7 -0.000016216 0.002674090 0.000447918 4 1 0.000045154 -0.001889227 -0.000440063 5 1 0.000001765 -0.000000938 0.000000252 6 1 -0.000001913 0.000001279 -0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002674090 RMS 0.001111336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001983303 RMS 0.000685132 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 27 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.05D-06 DEPred=-8.07D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 8.4853D-01 6.3213D-02 Trust test= 9.97D-01 RLast= 2.11D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45205 R2 0.00432 0.30483 R3 0.00192 0.00875 0.44506 R4 0.00652 0.00432 0.00191 0.45205 R5 0.00191 0.00874 -0.00046 0.00191 0.44506 A1 -0.00483 0.04566 0.00169 -0.00484 0.00169 A2 0.00256 -0.03130 0.00894 0.00256 0.00894 A3 0.01137 0.05641 0.01164 0.01137 0.01164 A4 -0.00483 0.04566 0.00170 -0.00484 0.00170 A5 0.01137 0.05641 0.01164 0.01138 0.01164 A6 0.00256 -0.03129 0.00895 0.00256 0.00895 D1 -0.01012 -0.03328 -0.00274 -0.01012 -0.00274 D2 -0.00018 -0.00267 -0.00043 -0.00018 -0.00043 D3 -0.00019 -0.00267 -0.00043 -0.00019 -0.00043 D4 0.00975 0.02795 0.00188 0.00975 0.00188 A1 A2 A3 A4 A5 A1 0.17017 A2 -0.01530 0.12337 A3 -0.01077 -0.03706 0.17291 A4 0.01017 -0.01531 -0.01077 0.17017 A5 -0.01077 -0.03707 0.01292 -0.01077 0.17292 A6 -0.01529 -0.03663 -0.03707 -0.01530 -0.03707 D1 -0.00262 -0.00507 -0.01970 -0.00262 -0.01971 D2 0.00207 -0.00071 -0.00002 0.00207 -0.00002 D3 0.00208 -0.00071 -0.00002 0.00208 -0.00002 D4 0.00677 0.00365 0.01967 0.00677 0.01967 A6 D1 D2 D3 D4 A6 0.12337 D1 -0.00507 0.02041 D2 -0.00071 -0.00118 0.00257 D3 -0.00071 -0.00118 0.00027 0.00257 D4 0.00366 -0.02047 0.00172 0.00173 0.02622 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03204 0.06265 0.13322 0.16000 0.16000 Eigenvalues --- 0.20251 0.37542 0.44553 0.44553 0.44592 Eigenvalues --- 0.465651000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.20381004D-02 Quartic linear search produced a step of -0.00148. Iteration 1 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92094 0.00000 -0.00000 0.00000 0.00000 1.92095 R2 2.77926 0.00000 -0.00000 0.00003 0.00003 2.77928 R3 1.92232 0.00000 -0.00000 0.00000 0.00000 1.92233 R4 1.92094 0.00000 -0.00000 0.00000 0.00000 1.92095 R5 1.92232 0.00000 -0.00000 0.00000 0.00000 1.92233 A1 1.87781 0.00027 -0.00000 -0.00003 -0.00003 1.87778 A2 1.81840 0.00076 -0.00001 0.00001 0.00000 1.81841 A3 1.82946 0.00029 -0.00000 -0.00002 -0.00002 1.82944 A4 1.87782 0.00027 -0.00000 -0.00003 -0.00003 1.87779 A5 1.82947 0.00029 -0.00000 -0.00002 -0.00002 1.82944 A6 1.81840 0.00076 -0.00001 0.00001 0.00000 1.81841 D1 0.45378 -0.00198 -0.00000 0.00000 0.00000 0.45378 D2 2.38199 -0.00089 -0.00001 -0.00001 -0.00002 2.38197 D3 2.38199 -0.00089 -0.00001 -0.00001 -0.00002 2.38196 D4 -1.97300 0.00021 -0.00002 -0.00002 -0.00004 -1.97304 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-2.550972D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0165 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4707 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0173 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0165 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0173 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.5908 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 104.1869 -DE/DX = 0.0008 ! ! A3 A(3,2,5) 104.8206 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 107.591 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 104.8208 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 104.1869 -DE/DX = 0.0008 ! ! D1 D(1,2,3,4) 25.9999 -DE/DX = -0.002 ! ! D2 D(1,2,3,6) 136.4779 -DE/DX = -0.0009 ! ! D3 D(5,2,3,4) 136.4777 -DE/DX = -0.0009 ! ! D4 D(5,2,3,6) -113.0444 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00240078 RMS(Int)= 0.00299563 Iteration 2 RMS(Cart)= 0.00001432 RMS(Int)= 0.00299561 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00299561 Iteration 1 RMS(Cart)= 0.00106008 RMS(Int)= 0.00132499 Iteration 2 RMS(Cart)= 0.00046886 RMS(Int)= 0.00147950 Iteration 3 RMS(Cart)= 0.00020755 RMS(Int)= 0.00163014 Iteration 4 RMS(Cart)= 0.00009191 RMS(Int)= 0.00170851 Iteration 5 RMS(Cart)= 0.00004071 RMS(Int)= 0.00174515 Iteration 6 RMS(Cart)= 0.00001803 RMS(Int)= 0.00176173 Iteration 7 RMS(Cart)= 0.00000799 RMS(Int)= 0.00176913 Iteration 8 RMS(Cart)= 0.00000354 RMS(Int)= 0.00177243 Iteration 9 RMS(Cart)= 0.00000157 RMS(Int)= 0.00177389 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.00177454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.041369 -0.187772 -0.062135 2 7 0 0.029429 0.027182 0.928876 3 7 0 1.453755 -0.027181 1.291368 4 1 0 1.989683 0.187772 0.454770 5 1 0 -0.383184 -0.784063 1.383223 6 1 0 1.598976 0.784063 1.887685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016523 0.000000 3 N 2.023154 1.470735 0.000000 4 H 2.129177 2.023156 1.016524 0.000000 5 H 1.600456 1.017251 1.988882 2.727084 0.000000 6 H 2.727085 1.988885 1.017251 1.600456 2.577297 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.2028213 24.3246636 23.0498621 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0913508513 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.11D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000089 0.003448 -0.000338 Rot= 1.000000 -0.000227 0.000000 0.000891 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909106385 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000231594 0.002193666 -0.000760874 2 7 -0.000603262 -0.003396521 0.000099729 3 7 0.000482035 0.003396565 0.000376235 4 1 0.000160574 -0.002194044 -0.000778618 5 1 -0.000255196 0.000119612 0.000501297 6 1 -0.000015746 -0.000119278 0.000562231 ------------------------------------------------------------------- Cartesian Forces: Max 0.003396565 RMS 0.001401838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002434436 RMS 0.000888344 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 28 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45205 R2 0.00432 0.30483 R3 0.00192 0.00875 0.44506 R4 0.00652 0.00432 0.00191 0.45205 R5 0.00191 0.00874 -0.00046 0.00191 0.44506 A1 -0.00483 0.04566 0.00169 -0.00484 0.00169 A2 0.00256 -0.03130 0.00894 0.00256 0.00894 A3 0.01137 0.05641 0.01164 0.01137 0.01164 A4 -0.00483 0.04566 0.00170 -0.00484 0.00170 A5 0.01137 0.05641 0.01164 0.01138 0.01164 A6 0.00256 -0.03129 0.00895 0.00256 0.00895 D1 -0.01012 -0.03328 -0.00274 -0.01012 -0.00274 D2 -0.00018 -0.00267 -0.00043 -0.00018 -0.00043 D3 -0.00019 -0.00267 -0.00043 -0.00019 -0.00043 D4 0.00975 0.02795 0.00188 0.00975 0.00188 A1 A2 A3 A4 A5 A1 0.17017 A2 -0.01530 0.12337 A3 -0.01077 -0.03706 0.17291 A4 0.01017 -0.01531 -0.01077 0.17017 A5 -0.01077 -0.03707 0.01292 -0.01077 0.17292 A6 -0.01529 -0.03663 -0.03707 -0.01530 -0.03707 D1 -0.00262 -0.00507 -0.01970 -0.00262 -0.01971 D2 0.00207 -0.00071 -0.00002 0.00207 -0.00002 D3 0.00208 -0.00071 -0.00002 0.00208 -0.00002 D4 0.00677 0.00365 0.01967 0.00677 0.01967 A6 D1 D2 D3 D4 A6 0.12337 D1 -0.00507 0.02041 D2 -0.00071 -0.00118 0.00257 D3 -0.00071 -0.00118 0.00027 0.00257 D4 0.00366 -0.02047 0.00172 0.00173 0.02622 ITU= 0 Eigenvalues --- 0.03211 0.06316 0.13310 0.16000 0.16000 Eigenvalues --- 0.20252 0.37531 0.44553 0.44553 0.44594 Eigenvalues --- 0.465661000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.63048365D-05 EMin= 3.21148787D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00428456 RMS(Int)= 0.00001966 Iteration 2 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92095 0.00026 0.00000 0.00008 0.00008 1.92103 R2 2.77929 0.00061 0.00000 0.00101 0.00101 2.78029 R3 1.92233 0.00023 0.00000 0.00010 0.00010 1.92243 R4 1.92095 0.00026 0.00000 0.00008 0.00008 1.92103 R5 1.92233 0.00023 0.00000 0.00010 0.00010 1.92243 A1 1.87540 0.00032 0.00000 0.00058 0.00058 1.87598 A2 1.81166 0.00111 0.00000 0.00600 0.00600 1.81766 A3 1.82684 0.00056 0.00000 0.00199 0.00199 1.82883 A4 1.87540 0.00032 0.00000 0.00058 0.00058 1.87598 A5 1.82684 0.00056 0.00000 0.00199 0.00199 1.82883 A6 1.81166 0.00111 0.00000 0.00600 0.00600 1.81766 D1 0.47124 -0.00243 0.00000 0.00000 0.00000 0.47124 D2 2.38979 -0.00082 0.00000 0.00780 0.00781 2.39760 D3 2.38979 -0.00082 0.00000 0.00780 0.00781 2.39759 D4 -1.97485 0.00079 0.00000 0.01561 0.01561 -1.95923 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.007646 0.001800 NO RMS Displacement 0.004285 0.001200 NO Predicted change in Energy=-8.131928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.041334 -0.189807 -0.064146 2 7 0 0.029634 0.025722 0.926772 3 7 0 1.454580 -0.025721 1.289422 4 1 0 1.990614 0.189806 0.452987 5 1 0 -0.384669 -0.781391 1.387021 6 1 0 1.598465 0.781390 1.891731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016566 0.000000 3 N 2.024062 1.471268 0.000000 4 H 2.130808 2.024064 1.016567 0.000000 5 H 1.604287 1.017304 1.990829 2.730863 0.000000 6 H 2.730864 1.990831 1.017304 1.604287 2.574847 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.2025169 24.3151429 23.0127472 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0768711364 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000650 -0.001850 -0.002551 Rot= 1.000000 0.000122 -0.000000 -0.000478 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909114496 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000172216 0.001821880 -0.000409407 2 7 -0.000201115 -0.002574660 0.000401882 3 7 -0.000015584 0.002574731 0.000449380 4 1 0.000044668 -0.001822285 -0.000441542 5 1 0.000001703 -0.000000880 0.000000287 6 1 -0.000001887 0.000001214 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002574731 RMS 0.001072289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001916349 RMS 0.000662342 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 28 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.11D-06 DEPred=-8.13D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 8.4853D-01 6.3439D-02 Trust test= 9.97D-01 RLast= 2.11D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45203 R2 0.00427 0.30468 R3 0.00191 0.00872 0.44506 R4 0.00650 0.00427 0.00190 0.45203 R5 0.00190 0.00871 -0.00047 0.00190 0.44506 A1 -0.00482 0.04570 0.00171 -0.00482 0.00171 A2 0.00255 -0.03133 0.00894 0.00255 0.00895 A3 0.01138 0.05642 0.01165 0.01138 0.01165 A4 -0.00482 0.04570 0.00171 -0.00482 0.00171 A5 0.01138 0.05642 0.01165 0.01138 0.01165 A6 0.00255 -0.03132 0.00895 0.00255 0.00895 D1 -0.01013 -0.03329 -0.00277 -0.01013 -0.00276 D2 -0.00020 -0.00270 -0.00044 -0.00020 -0.00044 D3 -0.00020 -0.00270 -0.00044 -0.00020 -0.00044 D4 0.00973 0.02789 0.00189 0.00973 0.00188 A1 A2 A3 A4 A5 A1 0.17018 A2 -0.01528 0.12339 A3 -0.01075 -0.03703 0.17295 A4 0.01018 -0.01528 -0.01075 0.17018 A5 -0.01075 -0.03704 0.01295 -0.01075 0.17296 A6 -0.01527 -0.03661 -0.03704 -0.01527 -0.03704 D1 -0.00266 -0.00513 -0.01977 -0.00266 -0.01978 D2 0.00207 -0.00072 -0.00003 0.00207 -0.00003 D3 0.00208 -0.00072 -0.00003 0.00208 -0.00003 D4 0.00682 0.00368 0.01972 0.00682 0.01972 A6 D1 D2 D3 D4 A6 0.12339 D1 -0.00513 0.02054 D2 -0.00072 -0.00116 0.00257 D3 -0.00072 -0.00116 0.00027 0.00257 D4 0.00369 -0.02056 0.00170 0.00170 0.02626 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03212 0.06283 0.13309 0.16000 0.16000 Eigenvalues --- 0.20249 0.37535 0.44553 0.44553 0.44593 Eigenvalues --- 0.465581000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.21226627D-02 Quartic linear search produced a step of -0.00132. Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92103 0.00000 -0.00000 0.00000 0.00000 1.92103 R2 2.78029 0.00000 -0.00000 0.00003 0.00003 2.78032 R3 1.92243 0.00000 -0.00000 0.00000 0.00000 1.92243 R4 1.92103 0.00000 -0.00000 0.00000 0.00000 1.92103 R5 1.92243 0.00000 -0.00000 0.00000 0.00000 1.92243 A1 1.87598 0.00026 -0.00000 -0.00003 -0.00003 1.87595 A2 1.81766 0.00074 -0.00001 0.00001 0.00000 1.81766 A3 1.82883 0.00028 -0.00000 -0.00002 -0.00002 1.82880 A4 1.87598 0.00026 -0.00000 -0.00003 -0.00003 1.87596 A5 1.82883 0.00028 -0.00000 -0.00002 -0.00002 1.82881 A6 1.81766 0.00074 -0.00001 0.00001 0.00000 1.81766 D1 0.47124 -0.00192 -0.00000 0.00000 0.00000 0.47124 D2 2.39760 -0.00086 -0.00001 -0.00001 -0.00002 2.39758 D3 2.39759 -0.00086 -0.00001 -0.00001 -0.00002 2.39757 D4 -1.95923 0.00020 -0.00002 -0.00002 -0.00004 -1.95927 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-2.502503D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0166 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4713 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0173 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0166 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0173 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.4858 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 104.1443 -DE/DX = 0.0007 ! ! A3 A(3,2,5) 104.7841 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 107.486 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 104.7843 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 104.1443 -DE/DX = 0.0007 ! ! D1 D(1,2,3,4) 26.9999 -DE/DX = -0.0019 ! ! D2 D(1,2,3,6) 137.3721 -DE/DX = -0.0009 ! ! D3 D(5,2,3,4) 137.372 -DE/DX = -0.0009 ! ! D4 D(5,2,3,6) -112.2558 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239962 RMS(Int)= 0.00299756 Iteration 2 RMS(Cart)= 0.00001426 RMS(Int)= 0.00299754 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00299754 Iteration 1 RMS(Cart)= 0.00106096 RMS(Int)= 0.00132753 Iteration 2 RMS(Cart)= 0.00046986 RMS(Int)= 0.00148238 Iteration 3 RMS(Cart)= 0.00020825 RMS(Int)= 0.00163355 Iteration 4 RMS(Cart)= 0.00009234 RMS(Int)= 0.00171232 Iteration 5 RMS(Cart)= 0.00004095 RMS(Int)= 0.00174919 Iteration 6 RMS(Cart)= 0.00001816 RMS(Int)= 0.00176589 Iteration 7 RMS(Cart)= 0.00000805 RMS(Int)= 0.00177337 Iteration 8 RMS(Cart)= 0.00000357 RMS(Int)= 0.00177670 Iteration 9 RMS(Cart)= 0.00000158 RMS(Int)= 0.00177817 Iteration 10 RMS(Cart)= 0.00000070 RMS(Int)= 0.00177883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.040319 -0.194377 -0.062868 2 7 0 0.029801 0.028463 0.926495 3 7 0 1.454565 -0.028462 1.289099 4 1 0 1.989111 0.194376 0.453624 5 1 0 -0.384873 -0.778732 1.386268 6 1 0 1.599004 0.778732 1.891166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016569 0.000000 3 N 2.022380 1.471283 0.000000 4 H 2.129902 2.022382 1.016570 0.000000 5 H 1.600057 1.017305 1.988940 2.729939 0.000000 6 H 2.729939 1.988942 1.017305 1.600057 2.572234 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.1274948 24.3249943 23.0354348 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0854308659 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.10D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000099 0.003451 -0.000376 Rot= 1.000000 -0.000227 -0.000000 0.000892 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909047386 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000234805 0.002126510 -0.000766365 2 7 -0.000599544 -0.003301046 0.000104978 3 7 0.000476262 0.003301080 0.000379068 4 1 0.000160384 -0.002126875 -0.000784963 5 1 -0.000254639 0.000124745 0.000503428 6 1 -0.000017268 -0.000124415 0.000563853 ------------------------------------------------------------------- Cartesian Forces: Max 0.003301080 RMS 0.001364888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002370128 RMS 0.000867549 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 29 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45203 R2 0.00427 0.30468 R3 0.00191 0.00872 0.44506 R4 0.00650 0.00427 0.00190 0.45203 R5 0.00190 0.00871 -0.00047 0.00190 0.44506 A1 -0.00482 0.04570 0.00171 -0.00482 0.00171 A2 0.00255 -0.03133 0.00894 0.00255 0.00895 A3 0.01138 0.05642 0.01165 0.01138 0.01165 A4 -0.00482 0.04570 0.00171 -0.00482 0.00171 A5 0.01138 0.05642 0.01165 0.01138 0.01165 A6 0.00255 -0.03132 0.00895 0.00255 0.00895 D1 -0.01013 -0.03329 -0.00277 -0.01013 -0.00276 D2 -0.00020 -0.00270 -0.00044 -0.00020 -0.00044 D3 -0.00020 -0.00270 -0.00044 -0.00020 -0.00044 D4 0.00973 0.02789 0.00189 0.00973 0.00188 A1 A2 A3 A4 A5 A1 0.17018 A2 -0.01528 0.12339 A3 -0.01075 -0.03703 0.17295 A4 0.01018 -0.01528 -0.01075 0.17018 A5 -0.01075 -0.03704 0.01295 -0.01075 0.17296 A6 -0.01527 -0.03661 -0.03704 -0.01527 -0.03704 D1 -0.00266 -0.00513 -0.01977 -0.00266 -0.01978 D2 0.00207 -0.00072 -0.00003 0.00207 -0.00003 D3 0.00208 -0.00072 -0.00003 0.00208 -0.00003 D4 0.00682 0.00368 0.01972 0.00682 0.01972 A6 D1 D2 D3 D4 A6 0.12339 D1 -0.00513 0.02054 D2 -0.00072 -0.00116 0.00257 D3 -0.00072 -0.00116 0.00027 0.00257 D4 0.00369 -0.02056 0.00170 0.00170 0.02626 ITU= 0 Eigenvalues --- 0.03220 0.06334 0.13297 0.16000 0.16000 Eigenvalues --- 0.20250 0.37524 0.44553 0.44553 0.44595 Eigenvalues --- 0.465591000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.64187462D-05 EMin= 3.21992888D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00429640 RMS(Int)= 0.00001979 Iteration 2 RMS(Cart)= 0.00001640 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92104 0.00026 0.00000 0.00008 0.00008 1.92112 R2 2.78032 0.00060 0.00000 0.00099 0.00099 2.78131 R3 1.92243 0.00023 0.00000 0.00010 0.00010 1.92253 R4 1.92104 0.00026 0.00000 0.00008 0.00008 1.92112 R5 1.92243 0.00023 0.00000 0.00010 0.00010 1.92253 A1 1.87357 0.00031 0.00000 0.00058 0.00058 1.87415 A2 1.81090 0.00109 0.00000 0.00604 0.00603 1.81693 A3 1.82621 0.00055 0.00000 0.00200 0.00199 1.82820 A4 1.87358 0.00031 0.00000 0.00058 0.00058 1.87416 A5 1.82622 0.00055 0.00000 0.00200 0.00199 1.82821 A6 1.81090 0.00109 0.00000 0.00604 0.00603 1.81693 D1 0.48869 -0.00237 0.00000 0.00000 0.00000 0.48869 D2 2.40541 -0.00079 0.00000 0.00783 0.00783 2.41324 D3 2.40541 -0.00079 0.00000 0.00783 0.00783 2.41324 D4 -1.96106 0.00079 0.00000 0.01566 0.01566 -1.94540 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.007628 0.001800 NO RMS Displacement 0.004297 0.001200 NO Predicted change in Energy=-8.189485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.040264 -0.196428 -0.064872 2 7 0 0.030008 0.026988 0.924396 3 7 0 1.455387 -0.026987 1.287157 4 1 0 1.990021 0.196428 0.451838 5 1 0 -0.386343 -0.776020 1.390064 6 1 0 1.598480 0.776020 1.895203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016614 0.000000 3 N 2.023280 1.471806 0.000000 4 H 2.131522 2.023283 1.016615 0.000000 5 H 1.603913 1.017358 1.990881 2.733684 0.000000 6 H 2.733684 1.990884 1.017358 1.603913 2.569730 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.1260618 24.3159065 22.9985370 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0711003087 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000649 -0.001870 -0.002546 Rot= 1.000000 0.000123 -0.000000 -0.000483 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909055555 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000172761 0.001754493 -0.000409307 2 7 -0.000201659 -0.002475016 0.000401718 3 7 -0.000015027 0.002475085 0.000449500 4 1 0.000044143 -0.001754876 -0.000441709 5 1 0.000001643 -0.000000826 0.000000318 6 1 -0.000001860 0.000001139 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.002475085 RMS 0.001033020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001848844 RMS 0.000639334 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 29 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.17D-06 DEPred=-8.19D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 8.4853D-01 6.3666D-02 Trust test= 9.98D-01 RLast= 2.12D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45201 R2 0.00421 0.30454 R3 0.00189 0.00869 0.44506 R4 0.00648 0.00421 0.00189 0.45201 R5 0.00189 0.00868 -0.00047 0.00189 0.44505 A1 -0.00480 0.04573 0.00173 -0.00481 0.00172 A2 0.00254 -0.03136 0.00895 0.00254 0.00895 A3 0.01138 0.05642 0.01166 0.01138 0.01166 A4 -0.00480 0.04573 0.00173 -0.00481 0.00173 A5 0.01138 0.05642 0.01166 0.01139 0.01166 A6 0.00254 -0.03135 0.00896 0.00255 0.00896 D1 -0.01014 -0.03330 -0.00279 -0.01014 -0.00279 D2 -0.00021 -0.00273 -0.00045 -0.00021 -0.00045 D3 -0.00021 -0.00273 -0.00045 -0.00021 -0.00045 D4 0.00972 0.02784 0.00189 0.00972 0.00189 A1 A2 A3 A4 A5 A1 0.17018 A2 -0.01525 0.12342 A3 -0.01072 -0.03700 0.17298 A4 0.01019 -0.01525 -0.01072 0.17019 A5 -0.01073 -0.03700 0.01299 -0.01073 0.17299 A6 -0.01524 -0.03659 -0.03700 -0.01524 -0.03701 D1 -0.00270 -0.00519 -0.01984 -0.00271 -0.01984 D2 0.00207 -0.00074 -0.00004 0.00207 -0.00004 D3 0.00208 -0.00074 -0.00004 0.00208 -0.00004 D4 0.00686 0.00371 0.01976 0.00686 0.01977 A6 D1 D2 D3 D4 A6 0.12341 D1 -0.00519 0.02066 D2 -0.00074 -0.00114 0.00257 D3 -0.00074 -0.00114 0.00027 0.00257 D4 0.00371 -0.02065 0.00168 0.00168 0.02630 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03220 0.06301 0.13297 0.16000 0.16000 Eigenvalues --- 0.20247 0.37528 0.44553 0.44553 0.44594 Eigenvalues --- 0.465511000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.22018104D-02 Quartic linear search produced a step of -0.00116. Iteration 1 RMS(Cart)= 0.00001670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92112 0.00000 -0.00000 0.00000 0.00000 1.92112 R2 2.78131 0.00000 -0.00000 0.00003 0.00003 2.78134 R3 1.92253 0.00000 -0.00000 0.00000 0.00000 1.92253 R4 1.92112 0.00000 -0.00000 0.00000 0.00000 1.92113 R5 1.92253 0.00000 -0.00000 0.00000 0.00000 1.92253 A1 1.87415 0.00025 -0.00000 -0.00003 -0.00003 1.87413 A2 1.81693 0.00072 -0.00001 0.00001 0.00000 1.81694 A3 1.82820 0.00027 -0.00000 -0.00002 -0.00002 1.82818 A4 1.87416 0.00025 -0.00000 -0.00003 -0.00003 1.87413 A5 1.82821 0.00027 -0.00000 -0.00002 -0.00002 1.82819 A6 1.81693 0.00072 -0.00001 0.00001 0.00000 1.81694 D1 0.48869 -0.00185 -0.00000 0.00000 0.00000 0.48869 D2 2.41324 -0.00083 -0.00001 -0.00001 -0.00002 2.41322 D3 2.41324 -0.00083 -0.00001 -0.00001 -0.00002 2.41322 D4 -1.94540 0.00019 -0.00002 -0.00002 -0.00003 -1.94543 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-2.451521D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0166 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4718 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0174 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0166 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0174 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.3812 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 104.1026 -DE/DX = 0.0007 ! ! A3 A(3,2,5) 104.7484 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 107.3813 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 104.7486 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 104.1026 -DE/DX = 0.0007 ! ! D1 D(1,2,3,4) 27.9999 -DE/DX = -0.0018 ! ! D2 D(1,2,3,6) 138.2684 -DE/DX = -0.0008 ! ! D3 D(5,2,3,4) 138.2683 -DE/DX = -0.0008 ! ! D4 D(5,2,3,6) -111.4632 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239858 RMS(Int)= 0.00299945 Iteration 2 RMS(Cart)= 0.00001419 RMS(Int)= 0.00299943 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00299943 Iteration 1 RMS(Cart)= 0.00106188 RMS(Int)= 0.00133004 Iteration 2 RMS(Cart)= 0.00047086 RMS(Int)= 0.00148521 Iteration 3 RMS(Cart)= 0.00020896 RMS(Int)= 0.00163691 Iteration 4 RMS(Cart)= 0.00009277 RMS(Int)= 0.00171607 Iteration 5 RMS(Cart)= 0.00004119 RMS(Int)= 0.00175317 Iteration 6 RMS(Cart)= 0.00001829 RMS(Int)= 0.00177000 Iteration 7 RMS(Cart)= 0.00000812 RMS(Int)= 0.00177754 Iteration 8 RMS(Cart)= 0.00000361 RMS(Int)= 0.00178090 Iteration 9 RMS(Cart)= 0.00000160 RMS(Int)= 0.00178240 Iteration 10 RMS(Cart)= 0.00000071 RMS(Int)= 0.00178306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.039303 -0.200998 -0.063556 2 7 0 0.030187 0.029729 0.924091 3 7 0 1.455375 -0.029728 1.286803 4 1 0 1.988548 0.200998 0.452534 5 1 0 -0.386532 -0.773358 1.389296 6 1 0 1.599013 0.773358 1.894618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016618 0.000000 3 N 2.021600 1.471821 0.000000 4 H 2.130757 2.021602 1.016618 0.000000 5 H 1.599669 1.017359 1.988998 2.732745 0.000000 6 H 2.732745 1.989000 1.017358 1.599669 2.567113 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.0524598 24.3254103 23.0214150 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0796495425 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.10D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000109 0.003454 -0.000414 Rot= 1.000000 -0.000227 -0.000000 0.000892 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908990451 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000237326 0.002058982 -0.000770647 2 7 -0.000595123 -0.003205447 0.000109138 3 7 0.000470393 0.003205475 0.000380606 4 1 0.000160216 -0.002059326 -0.000789922 5 1 -0.000254043 0.000129871 0.000505454 6 1 -0.000018769 -0.000129557 0.000565372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003205475 RMS 0.001327821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002305421 RMS 0.000846651 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 30 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45201 R2 0.00421 0.30454 R3 0.00189 0.00869 0.44506 R4 0.00648 0.00421 0.00189 0.45201 R5 0.00189 0.00868 -0.00047 0.00189 0.44505 A1 -0.00480 0.04573 0.00173 -0.00481 0.00172 A2 0.00254 -0.03136 0.00895 0.00254 0.00895 A3 0.01138 0.05642 0.01166 0.01138 0.01166 A4 -0.00480 0.04573 0.00173 -0.00481 0.00173 A5 0.01138 0.05642 0.01166 0.01139 0.01166 A6 0.00254 -0.03135 0.00896 0.00255 0.00896 D1 -0.01014 -0.03330 -0.00279 -0.01014 -0.00279 D2 -0.00021 -0.00273 -0.00045 -0.00021 -0.00045 D3 -0.00021 -0.00273 -0.00045 -0.00021 -0.00045 D4 0.00972 0.02784 0.00189 0.00972 0.00189 A1 A2 A3 A4 A5 A1 0.17018 A2 -0.01525 0.12342 A3 -0.01072 -0.03700 0.17298 A4 0.01019 -0.01525 -0.01072 0.17019 A5 -0.01073 -0.03700 0.01299 -0.01073 0.17299 A6 -0.01524 -0.03659 -0.03700 -0.01524 -0.03701 D1 -0.00270 -0.00519 -0.01984 -0.00271 -0.01984 D2 0.00207 -0.00074 -0.00004 0.00207 -0.00004 D3 0.00208 -0.00074 -0.00004 0.00208 -0.00004 D4 0.00686 0.00371 0.01976 0.00686 0.01977 A6 D1 D2 D3 D4 A6 0.12341 D1 -0.00519 0.02066 D2 -0.00074 -0.00114 0.00257 D3 -0.00074 -0.00114 0.00027 0.00257 D4 0.00371 -0.02065 0.00168 0.00168 0.02630 ITU= 0 Eigenvalues --- 0.03228 0.06351 0.13285 0.16000 0.16000 Eigenvalues --- 0.20248 0.37516 0.44553 0.44553 0.44596 Eigenvalues --- 0.465521000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.65311965D-05 EMin= 3.22782751D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00430826 RMS(Int)= 0.00001992 Iteration 2 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92113 0.00027 0.00000 0.00009 0.00009 1.92122 R2 2.78134 0.00059 0.00000 0.00097 0.00097 2.78230 R3 1.92253 0.00023 0.00000 0.00010 0.00010 1.92263 R4 1.92113 0.00027 0.00000 0.00009 0.00009 1.92122 R5 1.92253 0.00023 0.00000 0.00010 0.00010 1.92263 A1 1.87175 0.00030 0.00000 0.00058 0.00058 1.87234 A2 1.81016 0.00107 0.00000 0.00607 0.00606 1.81622 A3 1.82560 0.00054 0.00000 0.00200 0.00200 1.82760 A4 1.87176 0.00030 0.00000 0.00059 0.00058 1.87234 A5 1.82560 0.00054 0.00000 0.00200 0.00200 1.82760 A6 1.81016 0.00107 0.00000 0.00607 0.00606 1.81622 D1 0.50614 -0.00231 0.00000 0.00000 0.00000 0.50614 D2 2.42106 -0.00076 0.00000 0.00785 0.00786 2.42892 D3 2.42106 -0.00076 0.00000 0.00785 0.00786 2.42892 D4 -1.94721 0.00078 0.00000 0.01571 0.01571 -1.93150 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.007609 0.001800 NO RMS Displacement 0.004309 0.001200 NO Predicted change in Energy=-8.246316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.039229 -0.203066 -0.065553 2 7 0 0.030395 0.028239 0.921997 3 7 0 1.456193 -0.028238 1.284864 4 1 0 1.989438 0.203066 0.450744 5 1 0 -0.387985 -0.770607 1.393089 6 1 0 1.598476 0.770606 1.898645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016664 0.000000 3 N 2.022493 1.472332 0.000000 4 H 2.132368 2.022496 1.016665 0.000000 5 H 1.603549 1.017411 1.990933 2.736456 0.000000 6 H 2.736456 1.990936 1.017411 1.603549 2.564557 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.0499832 24.3167534 22.9847366 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0654701469 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000647 -0.001891 -0.002540 Rot= 1.000000 0.000124 -0.000000 -0.000488 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908998678 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000172728 0.001686861 -0.000408066 2 7 -0.000201519 -0.002375385 0.000400446 3 7 -0.000014540 0.002375450 0.000448317 4 1 0.000043577 -0.001687210 -0.000440602 5 1 0.000001584 -0.000000772 0.000000347 6 1 -0.000001831 0.000001057 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002375450 RMS 0.000993645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001780987 RMS 0.000616175 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 30 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.23D-06 DEPred=-8.25D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 8.4853D-01 6.3892D-02 Trust test= 9.98D-01 RLast= 2.13D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45198 R2 0.00415 0.30440 R3 0.00189 0.00866 0.44506 R4 0.00646 0.00416 0.00188 0.45198 R5 0.00188 0.00865 -0.00047 0.00188 0.44505 A1 -0.00479 0.04576 0.00174 -0.00480 0.00174 A2 0.00253 -0.03138 0.00896 0.00254 0.00896 A3 0.01139 0.05642 0.01168 0.01139 0.01168 A4 -0.00479 0.04576 0.00174 -0.00480 0.00174 A5 0.01139 0.05643 0.01168 0.01139 0.01168 A6 0.00253 -0.03138 0.00896 0.00254 0.00896 D1 -0.01015 -0.03331 -0.00282 -0.01015 -0.00281 D2 -0.00022 -0.00276 -0.00046 -0.00022 -0.00046 D3 -0.00022 -0.00276 -0.00046 -0.00022 -0.00046 D4 0.00970 0.02779 0.00190 0.00970 0.00189 A1 A2 A3 A4 A5 A1 0.17019 A2 -0.01523 0.12344 A3 -0.01070 -0.03697 0.17302 A4 0.01019 -0.01523 -0.01070 0.17019 A5 -0.01071 -0.03697 0.01302 -0.01071 0.17303 A6 -0.01522 -0.03657 -0.03697 -0.01522 -0.03698 D1 -0.00274 -0.00525 -0.01990 -0.00274 -0.01991 D2 0.00207 -0.00076 -0.00005 0.00207 -0.00005 D3 0.00208 -0.00075 -0.00005 0.00208 -0.00005 D4 0.00689 0.00374 0.01981 0.00689 0.01981 A6 D1 D2 D3 D4 A6 0.12343 D1 -0.00525 0.02079 D2 -0.00075 -0.00112 0.00256 D3 -0.00075 -0.00112 0.00026 0.00256 D4 0.00374 -0.02074 0.00165 0.00165 0.02634 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03228 0.06318 0.13285 0.16000 0.16000 Eigenvalues --- 0.20245 0.37520 0.44553 0.44553 0.44596 Eigenvalues --- 0.465441000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.22755482D-02 Quartic linear search produced a step of -0.00101. Iteration 1 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92122 0.00000 -0.00000 0.00000 0.00000 1.92122 R2 2.78230 0.00000 -0.00000 0.00003 0.00002 2.78233 R3 1.92263 0.00000 -0.00000 0.00000 0.00000 1.92263 R4 1.92122 0.00000 -0.00000 0.00000 0.00000 1.92122 R5 1.92263 0.00000 -0.00000 0.00000 0.00000 1.92263 A1 1.87234 0.00024 -0.00000 -0.00003 -0.00003 1.87231 A2 1.81622 0.00069 -0.00001 0.00001 0.00000 1.81623 A3 1.82760 0.00026 -0.00000 -0.00002 -0.00002 1.82758 A4 1.87234 0.00024 -0.00000 -0.00003 -0.00003 1.87231 A5 1.82760 0.00026 -0.00000 -0.00002 -0.00002 1.82758 A6 1.81622 0.00069 -0.00001 0.00001 0.00000 1.81623 D1 0.50614 -0.00178 -0.00000 0.00000 0.00000 0.50614 D2 2.42892 -0.00080 -0.00001 -0.00001 -0.00002 2.42890 D3 2.42892 -0.00080 -0.00001 -0.00001 -0.00002 2.42890 D4 -1.93150 0.00018 -0.00002 -0.00002 -0.00003 -1.93153 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-2.398154D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0167 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4723 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0174 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0167 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0174 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.277 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 104.0619 -DE/DX = 0.0007 ! ! A3 A(3,2,5) 104.7136 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 107.2771 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 104.7138 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 104.0619 -DE/DX = 0.0007 ! ! D1 D(1,2,3,4) 28.9999 -DE/DX = -0.0018 ! ! D2 D(1,2,3,6) 139.1667 -DE/DX = -0.0008 ! ! D3 D(5,2,3,4) 139.1666 -DE/DX = -0.0008 ! ! D4 D(5,2,3,6) -110.6666 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239767 RMS(Int)= 0.00300132 Iteration 2 RMS(Cart)= 0.00001411 RMS(Int)= 0.00300130 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00300130 Iteration 1 RMS(Cart)= 0.00106283 RMS(Int)= 0.00133250 Iteration 2 RMS(Cart)= 0.00047186 RMS(Int)= 0.00148800 Iteration 3 RMS(Cart)= 0.00020966 RMS(Int)= 0.00164023 Iteration 4 RMS(Cart)= 0.00009319 RMS(Int)= 0.00171976 Iteration 5 RMS(Cart)= 0.00004143 RMS(Int)= 0.00175709 Iteration 6 RMS(Cart)= 0.00001842 RMS(Int)= 0.00177405 Iteration 7 RMS(Cart)= 0.00000819 RMS(Int)= 0.00178165 Iteration 8 RMS(Cart)= 0.00000364 RMS(Int)= 0.00178505 Iteration 9 RMS(Cart)= 0.00000162 RMS(Int)= 0.00178656 Iteration 10 RMS(Cart)= 0.00000072 RMS(Int)= 0.00178723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.038320 -0.207636 -0.064200 2 7 0 0.030587 0.030980 0.921663 3 7 0 1.456185 -0.030979 1.284479 4 1 0 1.987993 0.207636 0.451498 5 1 0 -0.388158 -0.767941 1.392305 6 1 0 1.599003 0.767941 1.898040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016668 0.000000 3 N 2.020814 1.472346 0.000000 4 H 2.131746 2.020817 1.016668 0.000000 5 H 1.599293 1.017411 1.989055 2.735500 0.000000 6 H 2.735501 1.989058 1.017411 1.599293 2.561935 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.9777784 24.3259118 23.0078042 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0740089782 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.09D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000118 0.003456 -0.000452 Rot= 1.000000 -0.000227 -0.000000 0.000893 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908935594 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000239173 0.001991288 -0.000773754 2 7 -0.000590033 -0.003110019 0.000112237 3 7 0.000464447 0.003110045 0.000380895 4 1 0.000160075 -0.001991604 -0.000793537 5 1 -0.000253413 0.000134989 0.000507373 6 1 -0.000020249 -0.000134699 0.000566786 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110045 RMS 0.001290752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002240509 RMS 0.000825719 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 31 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45198 R2 0.00415 0.30440 R3 0.00189 0.00866 0.44506 R4 0.00646 0.00416 0.00188 0.45198 R5 0.00188 0.00865 -0.00047 0.00188 0.44505 A1 -0.00479 0.04576 0.00174 -0.00480 0.00174 A2 0.00253 -0.03138 0.00896 0.00254 0.00896 A3 0.01139 0.05642 0.01168 0.01139 0.01168 A4 -0.00479 0.04576 0.00174 -0.00480 0.00174 A5 0.01139 0.05643 0.01168 0.01139 0.01168 A6 0.00253 -0.03138 0.00896 0.00254 0.00896 D1 -0.01015 -0.03331 -0.00282 -0.01015 -0.00281 D2 -0.00022 -0.00276 -0.00046 -0.00022 -0.00046 D3 -0.00022 -0.00276 -0.00046 -0.00022 -0.00046 D4 0.00970 0.02779 0.00190 0.00970 0.00189 A1 A2 A3 A4 A5 A1 0.17019 A2 -0.01523 0.12344 A3 -0.01070 -0.03697 0.17302 A4 0.01019 -0.01523 -0.01070 0.17019 A5 -0.01071 -0.03697 0.01302 -0.01071 0.17303 A6 -0.01522 -0.03657 -0.03697 -0.01522 -0.03698 D1 -0.00274 -0.00525 -0.01990 -0.00274 -0.01991 D2 0.00207 -0.00076 -0.00005 0.00207 -0.00005 D3 0.00208 -0.00075 -0.00005 0.00208 -0.00005 D4 0.00689 0.00374 0.01981 0.00689 0.01981 A6 D1 D2 D3 D4 A6 0.12343 D1 -0.00525 0.02079 D2 -0.00075 -0.00112 0.00256 D3 -0.00075 -0.00112 0.00026 0.00256 D4 0.00374 -0.02074 0.00165 0.00165 0.02634 ITU= 0 Eigenvalues --- 0.03235 0.06368 0.13273 0.16000 0.16000 Eigenvalues --- 0.20245 0.37509 0.44553 0.44553 0.44597 Eigenvalues --- 0.465451000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.66421806D-05 EMin= 3.23518435D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00432011 RMS(Int)= 0.00002004 Iteration 2 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92122 0.00027 0.00000 0.00009 0.00009 1.92131 R2 2.78233 0.00058 0.00000 0.00095 0.00095 2.78328 R3 1.92263 0.00023 0.00000 0.00010 0.00010 1.92273 R4 1.92122 0.00027 0.00000 0.00009 0.00009 1.92132 R5 1.92263 0.00023 0.00000 0.00010 0.00010 1.92273 A1 1.86994 0.00029 0.00000 0.00059 0.00059 1.87053 A2 1.80943 0.00105 0.00000 0.00611 0.00610 1.81553 A3 1.82500 0.00053 0.00000 0.00201 0.00200 1.82700 A4 1.86994 0.00029 0.00000 0.00059 0.00059 1.87053 A5 1.82500 0.00053 0.00000 0.00201 0.00200 1.82701 A6 1.80943 0.00105 0.00000 0.00611 0.00610 1.81553 D1 0.52360 -0.00224 0.00000 0.00000 0.00000 0.52360 D2 2.43675 -0.00073 0.00000 0.00788 0.00788 2.44463 D3 2.43675 -0.00073 0.00000 0.00788 0.00788 2.44463 D4 -1.93329 0.00078 0.00000 0.01576 0.01576 -1.91752 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.007589 0.001800 NO RMS Displacement 0.004321 0.001200 NO Predicted change in Energy=-8.302418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.038228 -0.209721 -0.066190 2 7 0 0.030797 0.029475 0.919574 3 7 0 1.456999 -0.029474 1.282544 4 1 0 1.988864 0.209721 0.449707 5 1 0 -0.389595 -0.765150 1.396095 6 1 0 1.598453 0.765150 1.902055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016716 0.000000 3 N 2.021702 1.472846 0.000000 4 H 2.133350 2.021705 1.016717 0.000000 5 H 1.603197 1.017463 1.990986 2.739177 0.000000 6 H 2.739177 1.990988 1.017463 1.603196 2.559326 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.9743441 24.3176829 22.9713469 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0599823242 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.12D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000646 -0.001911 -0.002535 Rot= 1.000000 0.000126 -0.000000 -0.000494 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908943878 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000172137 0.001619184 -0.000405725 2 7 -0.000200720 -0.002276055 0.000398100 3 7 -0.000014116 0.002276114 0.000445875 4 1 0.000042971 -0.001619494 -0.000438264 5 1 0.000001528 -0.000000718 0.000000376 6 1 -0.000001799 0.000000970 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276114 RMS 0.000954277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001712972 RMS 0.000592934 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 31 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.28D-06 DEPred=-8.30D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 8.4853D-01 6.4118D-02 Trust test= 9.98D-01 RLast= 2.14D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45196 R2 0.00410 0.30427 R3 0.00188 0.00863 0.44506 R4 0.00644 0.00411 0.00187 0.45197 R5 0.00187 0.00863 -0.00047 0.00187 0.44505 A1 -0.00478 0.04578 0.00175 -0.00479 0.00175 A2 0.00253 -0.03141 0.00896 0.00253 0.00896 A3 0.01139 0.05643 0.01169 0.01139 0.01169 A4 -0.00478 0.04578 0.00175 -0.00478 0.00175 A5 0.01139 0.05643 0.01169 0.01140 0.01169 A6 0.00253 -0.03141 0.00897 0.00253 0.00897 D1 -0.01016 -0.03332 -0.00285 -0.01016 -0.00284 D2 -0.00024 -0.00279 -0.00047 -0.00024 -0.00047 D3 -0.00024 -0.00279 -0.00047 -0.00024 -0.00047 D4 0.00969 0.02774 0.00191 0.00969 0.00190 A1 A2 A3 A4 A5 A1 0.17020 A2 -0.01520 0.12346 A3 -0.01069 -0.03694 0.17305 A4 0.01020 -0.01521 -0.01069 0.17020 A5 -0.01069 -0.03694 0.01305 -0.01069 0.17306 A6 -0.01520 -0.03655 -0.03694 -0.01520 -0.03695 D1 -0.00278 -0.00531 -0.01997 -0.00278 -0.01997 D2 0.00207 -0.00077 -0.00006 0.00207 -0.00006 D3 0.00208 -0.00077 -0.00006 0.00208 -0.00006 D4 0.00693 0.00377 0.01985 0.00693 0.01985 A6 D1 D2 D3 D4 A6 0.12345 D1 -0.00531 0.02091 D2 -0.00077 -0.00111 0.00256 D3 -0.00077 -0.00111 0.00026 0.00256 D4 0.00377 -0.02082 0.00162 0.00163 0.02637 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03234 0.06336 0.13274 0.16000 0.16000 Eigenvalues --- 0.20242 0.37513 0.44553 0.44553 0.44597 Eigenvalues --- 0.465381000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.23438657D-02 Quartic linear search produced a step of -0.00085. Iteration 1 RMS(Cart)= 0.00001465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92131 0.00000 -0.00000 0.00000 0.00000 1.92132 R2 2.78328 0.00000 -0.00000 0.00002 0.00002 2.78330 R3 1.92273 0.00000 -0.00000 0.00000 0.00000 1.92273 R4 1.92132 0.00000 -0.00000 0.00000 0.00000 1.92132 R5 1.92273 0.00000 -0.00000 0.00000 0.00000 1.92273 A1 1.87053 0.00023 -0.00000 -0.00002 -0.00002 1.87050 A2 1.81553 0.00067 -0.00001 0.00001 0.00000 1.81553 A3 1.82700 0.00025 -0.00000 -0.00002 -0.00002 1.82698 A4 1.87053 0.00023 -0.00000 -0.00002 -0.00002 1.87051 A5 1.82701 0.00025 -0.00000 -0.00002 -0.00002 1.82699 A6 1.81553 0.00067 -0.00001 0.00001 0.00000 1.81553 D1 0.52360 -0.00171 -0.00000 0.00000 0.00000 0.52360 D2 2.44463 -0.00077 -0.00001 -0.00001 -0.00001 2.44462 D3 2.44463 -0.00077 -0.00001 -0.00001 -0.00001 2.44461 D4 -1.91752 0.00017 -0.00001 -0.00001 -0.00003 -1.91755 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-2.342555D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0167 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4728 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0175 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0167 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0175 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.1733 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 104.0221 -DE/DX = 0.0007 ! ! A3 A(3,2,5) 104.6796 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 107.1735 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 104.6798 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 104.022 -DE/DX = 0.0007 ! ! D1 D(1,2,3,4) 29.9999 -DE/DX = -0.0017 ! ! D2 D(1,2,3,6) 140.067 -DE/DX = -0.0008 ! ! D3 D(5,2,3,4) 140.0669 -DE/DX = -0.0008 ! ! D4 D(5,2,3,6) -109.8661 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239688 RMS(Int)= 0.00300315 Iteration 2 RMS(Cart)= 0.00001404 RMS(Int)= 0.00300313 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00300313 Iteration 1 RMS(Cart)= 0.00106381 RMS(Int)= 0.00133493 Iteration 2 RMS(Cart)= 0.00047288 RMS(Int)= 0.00149074 Iteration 3 RMS(Cart)= 0.00021037 RMS(Int)= 0.00164348 Iteration 4 RMS(Cart)= 0.00009362 RMS(Int)= 0.00172340 Iteration 5 RMS(Cart)= 0.00004167 RMS(Int)= 0.00176095 Iteration 6 RMS(Cart)= 0.00001855 RMS(Int)= 0.00177803 Iteration 7 RMS(Cart)= 0.00000826 RMS(Int)= 0.00178570 Iteration 8 RMS(Cart)= 0.00000368 RMS(Int)= 0.00178913 Iteration 9 RMS(Cart)= 0.00000164 RMS(Int)= 0.00179066 Iteration 10 RMS(Cart)= 0.00000073 RMS(Int)= 0.00179134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.037372 -0.214290 -0.064800 2 7 0 0.031000 0.032214 0.919212 3 7 0 1.456993 -0.032213 1.282128 4 1 0 1.987447 0.214289 0.450519 5 1 0 -0.389753 -0.762482 1.395297 6 1 0 1.598974 0.762481 1.901429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016719 0.000000 3 N 2.020024 1.472860 0.000000 4 H 2.132868 2.020027 1.016720 0.000000 5 H 1.598927 1.017464 1.989113 2.738205 0.000000 6 H 2.738205 1.989116 1.017464 1.598927 2.556701 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.9035124 24.3264980 22.9946034 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0685107858 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.09D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000128 0.003458 -0.000489 Rot= 1.000000 -0.000227 -0.000000 0.000893 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908882823 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000240367 0.001923625 -0.000775725 2 7 -0.000584312 -0.003015049 0.000114312 3 7 0.000458436 0.003015078 0.000379983 4 1 0.000159961 -0.001923916 -0.000795849 5 1 -0.000252748 0.000140100 0.000509186 6 1 -0.000021705 -0.000139838 0.000568093 ------------------------------------------------------------------- Cartesian Forces: Max 0.003015078 RMS 0.001253796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002175582 RMS 0.000804820 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 32 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45196 R2 0.00410 0.30427 R3 0.00188 0.00863 0.44506 R4 0.00644 0.00411 0.00187 0.45197 R5 0.00187 0.00863 -0.00047 0.00187 0.44505 A1 -0.00478 0.04578 0.00175 -0.00479 0.00175 A2 0.00253 -0.03141 0.00896 0.00253 0.00896 A3 0.01139 0.05643 0.01169 0.01139 0.01169 A4 -0.00478 0.04578 0.00175 -0.00478 0.00175 A5 0.01139 0.05643 0.01169 0.01140 0.01169 A6 0.00253 -0.03141 0.00897 0.00253 0.00897 D1 -0.01016 -0.03332 -0.00285 -0.01016 -0.00284 D2 -0.00024 -0.00279 -0.00047 -0.00024 -0.00047 D3 -0.00024 -0.00279 -0.00047 -0.00024 -0.00047 D4 0.00969 0.02774 0.00191 0.00969 0.00190 A1 A2 A3 A4 A5 A1 0.17020 A2 -0.01520 0.12346 A3 -0.01069 -0.03694 0.17305 A4 0.01020 -0.01521 -0.01069 0.17020 A5 -0.01069 -0.03694 0.01305 -0.01069 0.17306 A6 -0.01520 -0.03655 -0.03694 -0.01520 -0.03695 D1 -0.00278 -0.00531 -0.01997 -0.00278 -0.01997 D2 0.00207 -0.00077 -0.00006 0.00207 -0.00006 D3 0.00208 -0.00077 -0.00006 0.00208 -0.00006 D4 0.00693 0.00377 0.01985 0.00693 0.01985 A6 D1 D2 D3 D4 A6 0.12345 D1 -0.00531 0.02091 D2 -0.00077 -0.00111 0.00256 D3 -0.00077 -0.00111 0.00026 0.00256 D4 0.00377 -0.02082 0.00162 0.00163 0.02637 ITU= 0 Eigenvalues --- 0.03242 0.06385 0.13262 0.16000 0.16000 Eigenvalues --- 0.20243 0.37501 0.44553 0.44553 0.44599 Eigenvalues --- 0.465391000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.67516853D-05 EMin= 3.24199842D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00433196 RMS(Int)= 0.00002017 Iteration 2 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92132 0.00027 0.00000 0.00009 0.00009 1.92142 R2 2.78330 0.00057 0.00000 0.00092 0.00092 2.78422 R3 1.92273 0.00023 0.00000 0.00010 0.00010 1.92283 R4 1.92132 0.00027 0.00000 0.00009 0.00009 1.92142 R5 1.92273 0.00023 0.00000 0.00010 0.00010 1.92282 A1 1.86814 0.00028 0.00000 0.00059 0.00059 1.86873 A2 1.80872 0.00103 0.00000 0.00614 0.00613 1.81485 A3 1.82442 0.00052 0.00000 0.00201 0.00201 1.82643 A4 1.86814 0.00028 0.00000 0.00059 0.00059 1.86873 A5 1.82442 0.00052 0.00000 0.00201 0.00201 1.82643 A6 1.80872 0.00103 0.00000 0.00614 0.00613 1.81485 D1 0.54105 -0.00218 0.00000 0.00000 0.00000 0.54105 D2 2.45247 -0.00070 0.00000 0.00791 0.00791 2.46038 D3 2.45247 -0.00070 0.00000 0.00791 0.00791 2.46038 D4 -1.91930 0.00077 0.00000 0.01581 0.01582 -1.90348 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.007567 0.001800 NO RMS Displacement 0.004332 0.001200 NO Predicted change in Energy=-8.357782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.037264 -0.216392 -0.066782 2 7 0 0.031211 0.030695 0.917128 3 7 0 1.457804 -0.030694 1.280197 4 1 0 1.988299 0.216392 0.448726 5 1 0 -0.391173 -0.759651 1.399083 6 1 0 1.598411 0.759651 1.905434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016769 0.000000 3 N 2.020907 1.473348 0.000000 4 H 2.134469 2.020910 1.016770 0.000000 5 H 1.602854 1.017515 1.991038 2.741848 0.000000 6 H 2.741848 1.991040 1.017515 1.602854 2.554040 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.8992081 24.3186935 22.9583684 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0546382332 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.12D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000645 -0.001932 -0.002529 Rot= 1.000000 0.000127 -0.000000 -0.000499 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908891162 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000171013 0.001551656 -0.000402324 2 7 -0.000199295 -0.002177306 0.000394723 3 7 -0.000013750 0.002177358 0.000442226 4 1 0.000042326 -0.001551928 -0.000434745 5 1 0.000001472 -0.000000660 0.000000406 6 1 -0.000001766 0.000000880 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002177358 RMS 0.000915025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001644989 RMS 0.000569676 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 32 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.34D-06 DEPred=-8.36D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 8.4853D-01 6.4345D-02 Trust test= 9.98D-01 RLast= 2.14D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45195 R2 0.00405 0.30415 R3 0.00187 0.00861 0.44506 R4 0.00642 0.00406 0.00187 0.45195 R5 0.00187 0.00861 -0.00047 0.00186 0.44505 A1 -0.00477 0.04580 0.00176 -0.00478 0.00176 A2 0.00252 -0.03143 0.00897 0.00252 0.00897 A3 0.01140 0.05643 0.01170 0.01140 0.01171 A4 -0.00477 0.04580 0.00176 -0.00477 0.00176 A5 0.01140 0.05643 0.01170 0.01140 0.01171 A6 0.00252 -0.03143 0.00897 0.00252 0.00898 D1 -0.01017 -0.03333 -0.00287 -0.01017 -0.00287 D2 -0.00025 -0.00282 -0.00048 -0.00025 -0.00048 D3 -0.00025 -0.00282 -0.00048 -0.00025 -0.00048 D4 0.00967 0.02769 0.00191 0.00967 0.00191 A1 A2 A3 A4 A5 A1 0.17020 A2 -0.01519 0.12348 A3 -0.01067 -0.03691 0.17308 A4 0.01020 -0.01519 -0.01067 0.17020 A5 -0.01067 -0.03691 0.01308 -0.01068 0.17309 A6 -0.01518 -0.03653 -0.03692 -0.01518 -0.03692 D1 -0.00281 -0.00537 -0.02003 -0.00281 -0.02003 D2 0.00207 -0.00079 -0.00007 0.00207 -0.00007 D3 0.00208 -0.00079 -0.00007 0.00208 -0.00007 D4 0.00695 0.00379 0.01989 0.00696 0.01989 A6 D1 D2 D3 D4 A6 0.12347 D1 -0.00537 0.02103 D2 -0.00079 -0.00109 0.00256 D3 -0.00079 -0.00109 0.00026 0.00256 D4 0.00380 -0.02090 0.00160 0.00160 0.02640 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03241 0.06352 0.13264 0.16000 0.16000 Eigenvalues --- 0.20240 0.37506 0.44553 0.44553 0.44598 Eigenvalues --- 0.465321000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.24067323D-02 Quartic linear search produced a step of -0.00069. Iteration 1 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92142 0.00000 -0.00000 0.00000 0.00000 1.92142 R2 2.78422 0.00000 -0.00000 0.00002 0.00002 2.78425 R3 1.92283 0.00000 -0.00000 0.00000 0.00000 1.92283 R4 1.92142 0.00000 -0.00000 0.00000 0.00000 1.92142 R5 1.92282 0.00000 -0.00000 0.00000 0.00000 1.92283 A1 1.86873 0.00022 -0.00000 -0.00002 -0.00002 1.86871 A2 1.81485 0.00064 -0.00000 0.00001 0.00000 1.81485 A3 1.82643 0.00024 -0.00000 -0.00002 -0.00002 1.82641 A4 1.86873 0.00022 -0.00000 -0.00002 -0.00002 1.86871 A5 1.82643 0.00024 -0.00000 -0.00002 -0.00002 1.82641 A6 1.81485 0.00064 -0.00000 0.00001 0.00000 1.81485 D1 0.54105 -0.00164 -0.00000 0.00000 0.00000 0.54105 D2 2.46038 -0.00074 -0.00001 -0.00001 -0.00001 2.46037 D3 2.46038 -0.00074 -0.00001 -0.00001 -0.00001 2.46036 D4 -1.90348 0.00016 -0.00001 -0.00001 -0.00002 -1.90351 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-2.284878D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0168 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4733 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0175 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0168 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0175 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.0702 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 103.9832 -DE/DX = 0.0006 ! ! A3 A(3,2,5) 104.6466 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 107.0705 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 104.6468 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 103.9831 -DE/DX = 0.0006 ! ! D1 D(1,2,3,4) 30.9999 -DE/DX = -0.0016 ! ! D2 D(1,2,3,6) 140.9693 -DE/DX = -0.0007 ! ! D3 D(5,2,3,4) 140.9691 -DE/DX = -0.0007 ! ! D4 D(5,2,3,6) -109.0615 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239621 RMS(Int)= 0.00300495 Iteration 2 RMS(Cart)= 0.00001397 RMS(Int)= 0.00300493 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00300493 Iteration 1 RMS(Cart)= 0.00106482 RMS(Int)= 0.00133731 Iteration 2 RMS(Cart)= 0.00047389 RMS(Int)= 0.00149344 Iteration 3 RMS(Cart)= 0.00021107 RMS(Int)= 0.00164669 Iteration 4 RMS(Cart)= 0.00009404 RMS(Int)= 0.00172697 Iteration 5 RMS(Cart)= 0.00004191 RMS(Int)= 0.00176475 Iteration 6 RMS(Cart)= 0.00001868 RMS(Int)= 0.00178195 Iteration 7 RMS(Cart)= 0.00000832 RMS(Int)= 0.00178968 Iteration 8 RMS(Cart)= 0.00000371 RMS(Int)= 0.00179315 Iteration 9 RMS(Cart)= 0.00000165 RMS(Int)= 0.00179469 Iteration 10 RMS(Cart)= 0.00000074 RMS(Int)= 0.00179538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.036460 -0.220959 -0.065354 2 7 0 0.031427 0.033433 0.916737 3 7 0 1.457801 -0.033432 1.279750 4 1 0 1.986911 0.220959 0.449596 5 1 0 -0.391315 -0.756980 1.398269 6 1 0 1.598925 0.756980 1.904787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016772 0.000000 3 N 2.019230 1.473361 0.000000 4 H 2.134126 2.019233 1.016773 0.000000 5 H 1.598572 1.017516 1.989171 2.740858 0.000000 6 H 2.740858 1.989173 1.017516 1.598572 2.551410 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.8297249 24.3271678 22.9818127 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0631564039 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.09D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000137 0.003459 -0.000527 Rot= 1.000000 -0.000227 0.000000 0.000894 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908832137 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000240930 0.001856187 -0.000776606 2 7 -0.000577999 -0.002920816 0.000115405 3 7 0.000452378 0.002920852 0.000377925 4 1 0.000159877 -0.001856457 -0.000796908 5 1 -0.000252051 0.000145204 0.000510895 6 1 -0.000023135 -0.000144971 0.000569288 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920852 RMS 0.001217062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002110827 RMS 0.000784019 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 33 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45195 R2 0.00405 0.30415 R3 0.00187 0.00861 0.44506 R4 0.00642 0.00406 0.00187 0.45195 R5 0.00187 0.00861 -0.00047 0.00186 0.44505 A1 -0.00477 0.04580 0.00176 -0.00478 0.00176 A2 0.00252 -0.03143 0.00897 0.00252 0.00897 A3 0.01140 0.05643 0.01170 0.01140 0.01171 A4 -0.00477 0.04580 0.00176 -0.00477 0.00176 A5 0.01140 0.05643 0.01170 0.01140 0.01171 A6 0.00252 -0.03143 0.00897 0.00252 0.00898 D1 -0.01017 -0.03333 -0.00287 -0.01017 -0.00287 D2 -0.00025 -0.00282 -0.00048 -0.00025 -0.00048 D3 -0.00025 -0.00282 -0.00048 -0.00025 -0.00048 D4 0.00967 0.02769 0.00191 0.00967 0.00191 A1 A2 A3 A4 A5 A1 0.17020 A2 -0.01519 0.12348 A3 -0.01067 -0.03691 0.17308 A4 0.01020 -0.01519 -0.01067 0.17020 A5 -0.01067 -0.03691 0.01308 -0.01068 0.17309 A6 -0.01518 -0.03653 -0.03692 -0.01518 -0.03692 D1 -0.00281 -0.00537 -0.02003 -0.00281 -0.02003 D2 0.00207 -0.00079 -0.00007 0.00207 -0.00007 D3 0.00208 -0.00079 -0.00007 0.00208 -0.00007 D4 0.00695 0.00379 0.01989 0.00696 0.01989 A6 D1 D2 D3 D4 A6 0.12347 D1 -0.00537 0.02103 D2 -0.00079 -0.00109 0.00256 D3 -0.00079 -0.00109 0.00026 0.00256 D4 0.00380 -0.02090 0.00160 0.00160 0.02640 ITU= 0 Eigenvalues --- 0.03248 0.06402 0.13251 0.16000 0.16000 Eigenvalues --- 0.20241 0.37494 0.44553 0.44553 0.44600 Eigenvalues --- 0.465331000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68597356D-05 EMin= 3.24826677D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00434381 RMS(Int)= 0.00002030 Iteration 2 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92142 0.00027 0.00000 0.00010 0.00010 1.92152 R2 2.78425 0.00057 0.00000 0.00090 0.00090 2.78515 R3 1.92283 0.00023 0.00000 0.00010 0.00010 1.92292 R4 1.92142 0.00027 0.00000 0.00010 0.00010 1.92152 R5 1.92283 0.00023 0.00000 0.00010 0.00010 1.92292 A1 1.86634 0.00027 0.00000 0.00060 0.00060 1.86694 A2 1.80802 0.00101 0.00000 0.00617 0.00616 1.81419 A3 1.82385 0.00051 0.00000 0.00202 0.00201 1.82586 A4 1.86635 0.00027 0.00000 0.00060 0.00060 1.86695 A5 1.82385 0.00051 0.00000 0.00202 0.00201 1.82587 A6 1.80802 0.00101 0.00000 0.00617 0.00616 1.81418 D1 0.55850 -0.00211 0.00000 0.00000 0.00000 0.55850 D2 2.46823 -0.00067 0.00000 0.00793 0.00793 2.47616 D3 2.46822 -0.00067 0.00000 0.00793 0.00793 2.47616 D4 -1.90524 0.00076 0.00000 0.01586 0.01587 -1.88937 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.007545 0.001800 NO RMS Displacement 0.004344 0.001200 NO Predicted change in Energy=-8.412420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.036336 -0.223079 -0.067328 2 7 0 0.031640 0.031899 0.914658 3 7 0 1.458608 -0.031898 1.277823 4 1 0 1.987746 0.223078 0.447803 5 1 0 -0.392719 -0.754110 1.402051 6 1 0 1.598350 0.754110 1.908780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016824 0.000000 3 N 2.020109 1.473838 0.000000 4 H 2.135725 2.020112 1.016824 0.000000 5 H 1.602522 1.017567 1.991089 2.744467 0.000000 6 H 2.744467 1.991092 1.017567 1.602522 2.548697 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.8246393 24.3197835 22.9458008 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0494390049 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.12D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000643 -0.001953 -0.002523 Rot= 1.000000 0.000128 -0.000000 -0.000505 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908840532 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000169381 0.001484468 -0.000397911 2 7 -0.000197274 -0.002079406 0.000390359 3 7 -0.000013436 0.002079451 0.000437425 4 1 0.000041643 -0.001484707 -0.000430099 5 1 0.000001416 -0.000000597 0.000000441 6 1 -0.000001731 0.000000790 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079451 RMS 0.000875995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001577222 RMS 0.000546466 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 33 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.39D-06 DEPred=-8.41D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 8.4853D-01 6.4572D-02 Trust test= 9.98D-01 RLast= 2.15D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45193 R2 0.00401 0.30403 R3 0.00186 0.00859 0.44506 R4 0.00640 0.00401 0.00186 0.45193 R5 0.00186 0.00858 -0.00047 0.00186 0.44506 A1 -0.00476 0.04582 0.00177 -0.00477 0.00177 A2 0.00251 -0.03146 0.00898 0.00252 0.00898 A3 0.01140 0.05643 0.01172 0.01140 0.01172 A4 -0.00476 0.04581 0.00177 -0.00477 0.00177 A5 0.01140 0.05643 0.01172 0.01141 0.01172 A6 0.00251 -0.03146 0.00898 0.00252 0.00899 D1 -0.01019 -0.03333 -0.00290 -0.01019 -0.00290 D2 -0.00026 -0.00285 -0.00049 -0.00026 -0.00049 D3 -0.00026 -0.00285 -0.00049 -0.00026 -0.00049 D4 0.00966 0.02764 0.00192 0.00966 0.00192 A1 A2 A3 A4 A5 A1 0.17021 A2 -0.01517 0.12350 A3 -0.01066 -0.03688 0.17311 A4 0.01021 -0.01517 -0.01066 0.17021 A5 -0.01066 -0.03689 0.01311 -0.01066 0.17312 A6 -0.01516 -0.03650 -0.03689 -0.01516 -0.03689 D1 -0.00283 -0.00543 -0.02009 -0.00284 -0.02009 D2 0.00207 -0.00080 -0.00008 0.00207 -0.00008 D3 0.00208 -0.00080 -0.00008 0.00208 -0.00008 D4 0.00698 0.00382 0.01993 0.00698 0.01993 A6 D1 D2 D3 D4 A6 0.12349 D1 -0.00543 0.02115 D2 -0.00080 -0.00107 0.00255 D3 -0.00080 -0.00107 0.00025 0.00255 D4 0.00382 -0.02098 0.00157 0.00157 0.02643 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03246 0.06369 0.13254 0.16000 0.16000 Eigenvalues --- 0.20238 0.37498 0.44553 0.44553 0.44600 Eigenvalues --- 0.465271000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.24640928D-02 Quartic linear search produced a step of -0.00053. Iteration 1 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92152 0.00000 -0.00000 0.00000 0.00000 1.92152 R2 2.78515 0.00000 -0.00000 0.00002 0.00002 2.78517 R3 1.92292 0.00000 -0.00000 0.00000 0.00000 1.92292 R4 1.92152 0.00000 -0.00000 0.00000 0.00000 1.92152 R5 1.92292 0.00000 -0.00000 0.00000 0.00000 1.92292 A1 1.86694 0.00021 -0.00000 -0.00002 -0.00002 1.86692 A2 1.81419 0.00062 -0.00000 0.00001 0.00000 1.81419 A3 1.82586 0.00023 -0.00000 -0.00002 -0.00002 1.82585 A4 1.86695 0.00021 -0.00000 -0.00002 -0.00002 1.86692 A5 1.82587 0.00023 -0.00000 -0.00002 -0.00002 1.82585 A6 1.81418 0.00062 -0.00000 0.00001 0.00000 1.81419 D1 0.55850 -0.00158 -0.00000 0.00000 0.00000 0.55850 D2 2.47616 -0.00071 -0.00000 -0.00001 -0.00001 2.47615 D3 2.47616 -0.00071 -0.00000 -0.00001 -0.00001 2.47615 D4 -1.88937 0.00016 -0.00001 -0.00001 -0.00002 -1.88939 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-2.225279D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0168 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4738 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0176 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0168 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0176 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.9679 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 103.9451 -DE/DX = 0.0006 ! ! A3 A(3,2,5) 104.6143 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 106.9682 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 104.6145 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 103.9451 -DE/DX = 0.0006 ! ! D1 D(1,2,3,4) 31.9999 -DE/DX = -0.0016 ! ! D2 D(1,2,3,6) 141.8736 -DE/DX = -0.0007 ! ! D3 D(5,2,3,4) 141.8734 -DE/DX = -0.0007 ! ! D4 D(5,2,3,6) -108.2529 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239565 RMS(Int)= 0.00300671 Iteration 2 RMS(Cart)= 0.00001389 RMS(Int)= 0.00300669 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00300669 Iteration 1 RMS(Cart)= 0.00106585 RMS(Int)= 0.00133965 Iteration 2 RMS(Cart)= 0.00047491 RMS(Int)= 0.00149609 Iteration 3 RMS(Cart)= 0.00021177 RMS(Int)= 0.00164983 Iteration 4 RMS(Cart)= 0.00009446 RMS(Int)= 0.00173048 Iteration 5 RMS(Cart)= 0.00004214 RMS(Int)= 0.00176848 Iteration 6 RMS(Cart)= 0.00001880 RMS(Int)= 0.00178580 Iteration 7 RMS(Cart)= 0.00000839 RMS(Int)= 0.00179360 Iteration 8 RMS(Cart)= 0.00000374 RMS(Int)= 0.00179710 Iteration 9 RMS(Cart)= 0.00000167 RMS(Int)= 0.00179866 Iteration 10 RMS(Cart)= 0.00000075 RMS(Int)= 0.00179935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.035584 -0.227643 -0.065862 2 7 0 0.031868 0.034635 0.914238 3 7 0 1.458609 -0.034634 1.277345 4 1 0 1.986385 0.227643 0.448730 5 1 0 -0.392844 -0.751437 1.401222 6 1 0 1.598856 0.751436 1.908112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016827 0.000000 3 N 2.018433 1.473850 0.000000 4 H 2.135521 2.018436 1.016828 0.000000 5 H 1.598228 1.017567 1.989229 2.743459 0.000000 6 H 2.743459 1.989231 1.017567 1.598228 2.546063 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.7564794 24.3279197 22.9694321 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0579469925 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.08D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000147 0.003460 -0.000564 Rot= 1.000000 -0.000228 0.000000 0.000894 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908783532 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000240887 0.001789161 -0.000776446 2 7 -0.000571136 -0.002827583 0.000115562 3 7 0.000446285 0.002827630 0.000374782 4 1 0.000159825 -0.001789417 -0.000796771 5 1 -0.000251326 0.000150302 0.000512501 6 1 -0.000024536 -0.000150093 0.000570371 ------------------------------------------------------------------- Cartesian Forces: Max 0.002827630 RMS 0.001180658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002046424 RMS 0.000763382 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 34 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45193 R2 0.00401 0.30403 R3 0.00186 0.00859 0.44506 R4 0.00640 0.00401 0.00186 0.45193 R5 0.00186 0.00858 -0.00047 0.00186 0.44506 A1 -0.00476 0.04582 0.00177 -0.00477 0.00177 A2 0.00251 -0.03146 0.00898 0.00252 0.00898 A3 0.01140 0.05643 0.01172 0.01140 0.01172 A4 -0.00476 0.04581 0.00177 -0.00477 0.00177 A5 0.01140 0.05643 0.01172 0.01141 0.01172 A6 0.00251 -0.03146 0.00898 0.00252 0.00899 D1 -0.01019 -0.03333 -0.00290 -0.01019 -0.00290 D2 -0.00026 -0.00285 -0.00049 -0.00026 -0.00049 D3 -0.00026 -0.00285 -0.00049 -0.00026 -0.00049 D4 0.00966 0.02764 0.00192 0.00966 0.00192 A1 A2 A3 A4 A5 A1 0.17021 A2 -0.01517 0.12350 A3 -0.01066 -0.03688 0.17311 A4 0.01021 -0.01517 -0.01066 0.17021 A5 -0.01066 -0.03689 0.01311 -0.01066 0.17312 A6 -0.01516 -0.03650 -0.03689 -0.01516 -0.03689 D1 -0.00283 -0.00543 -0.02009 -0.00284 -0.02009 D2 0.00207 -0.00080 -0.00008 0.00207 -0.00008 D3 0.00208 -0.00080 -0.00008 0.00208 -0.00008 D4 0.00698 0.00382 0.01993 0.00698 0.01993 A6 D1 D2 D3 D4 A6 0.12349 D1 -0.00543 0.02115 D2 -0.00080 -0.00107 0.00255 D3 -0.00080 -0.00107 0.00025 0.00255 D4 0.00382 -0.02098 0.00157 0.00157 0.02643 ITU= 0 Eigenvalues --- 0.03254 0.06418 0.13241 0.16000 0.16000 Eigenvalues --- 0.20239 0.37486 0.44553 0.44553 0.44602 Eigenvalues --- 0.465281000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.69663800D-05 EMin= 3.25398393D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00435566 RMS(Int)= 0.00002043 Iteration 2 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92152 0.00027 0.00000 0.00010 0.00010 1.92162 R2 2.78517 0.00056 0.00000 0.00088 0.00088 2.78605 R3 1.92292 0.00023 0.00000 0.00010 0.00010 1.92302 R4 1.92153 0.00027 0.00000 0.00010 0.00010 1.92163 R5 1.92292 0.00023 0.00000 0.00010 0.00010 1.92302 A1 1.86456 0.00026 0.00000 0.00061 0.00061 1.86517 A2 1.80734 0.00099 0.00000 0.00620 0.00619 1.81354 A3 1.82330 0.00050 0.00000 0.00202 0.00202 1.82532 A4 1.86457 0.00026 0.00000 0.00061 0.00061 1.86517 A5 1.82330 0.00050 0.00000 0.00202 0.00202 1.82532 A6 1.80734 0.00099 0.00000 0.00620 0.00619 1.81354 D1 0.57596 -0.00205 0.00000 0.00000 0.00000 0.57596 D2 2.48402 -0.00064 0.00000 0.00796 0.00796 2.49198 D3 2.48402 -0.00064 0.00000 0.00796 0.00796 2.49198 D4 -1.89111 0.00076 0.00000 0.01591 0.01592 -1.87519 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.007522 0.001800 NO RMS Displacement 0.004356 0.001200 NO Predicted change in Energy=-8.466355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.035446 -0.229780 -0.067828 2 7 0 0.032082 0.033085 0.912165 3 7 0 1.459412 -0.033084 1.275421 4 1 0 1.987203 0.229780 0.446937 5 1 0 -0.394231 -0.748527 1.404999 6 1 0 1.598269 0.748526 1.912092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016880 0.000000 3 N 2.019309 1.474315 0.000000 4 H 2.137121 2.019312 1.016881 0.000000 5 H 1.602200 1.017618 1.991141 2.747034 0.000000 6 H 2.747034 1.991143 1.017618 1.602200 2.543299 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.7507028 24.3209505 22.9336433 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0443855215 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.12D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000642 -0.001974 -0.002518 Rot= 1.000000 0.000130 -0.000000 -0.000510 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908791982 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000167269 0.001417801 -0.000392538 2 7 -0.000194693 -0.001982607 0.000385060 3 7 -0.000013166 0.001982645 0.000431532 4 1 0.000040923 -0.001418017 -0.000424384 5 1 0.000001361 -0.000000525 0.000000481 6 1 -0.000001693 0.000000702 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982645 RMS 0.000837289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001509851 RMS 0.000523367 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 34 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.45D-06 DEPred=-8.47D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 8.4853D-01 6.4799D-02 Trust test= 9.98D-01 RLast= 2.16D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45191 R2 0.00396 0.30392 R3 0.00186 0.00857 0.44507 R4 0.00639 0.00397 0.00185 0.45191 R5 0.00185 0.00856 -0.00046 0.00185 0.44506 A1 -0.00475 0.04583 0.00178 -0.00476 0.00178 A2 0.00251 -0.03148 0.00899 0.00251 0.00899 A3 0.01141 0.05643 0.01173 0.01141 0.01173 A4 -0.00475 0.04583 0.00178 -0.00476 0.00178 A5 0.01141 0.05643 0.01173 0.01141 0.01173 A6 0.00251 -0.03148 0.00899 0.00251 0.00899 D1 -0.01020 -0.03334 -0.00293 -0.01020 -0.00293 D2 -0.00028 -0.00288 -0.00050 -0.00028 -0.00050 D3 -0.00028 -0.00288 -0.00050 -0.00028 -0.00050 D4 0.00965 0.02759 0.00193 0.00965 0.00193 A1 A2 A3 A4 A5 A1 0.17021 A2 -0.01515 0.12352 A3 -0.01064 -0.03685 0.17314 A4 0.01021 -0.01516 -0.01064 0.17021 A5 -0.01065 -0.03686 0.01314 -0.01065 0.17315 A6 -0.01515 -0.03648 -0.03686 -0.01515 -0.03686 D1 -0.00286 -0.00548 -0.02014 -0.00286 -0.02015 D2 0.00207 -0.00082 -0.00009 0.00207 -0.00009 D3 0.00208 -0.00082 -0.00009 0.00208 -0.00009 D4 0.00700 0.00384 0.01997 0.00700 0.01997 A6 D1 D2 D3 D4 A6 0.12351 D1 -0.00548 0.02127 D2 -0.00082 -0.00105 0.00255 D3 -0.00082 -0.00105 0.00025 0.00255 D4 0.00385 -0.02106 0.00155 0.00155 0.02646 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03252 0.06385 0.13244 0.16000 0.16000 Eigenvalues --- 0.20236 0.37491 0.44553 0.44553 0.44601 Eigenvalues --- 0.465221000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.25158675D-02 Quartic linear search produced a step of -0.00037. Iteration 1 RMS(Cart)= 0.00001176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92162 0.00000 -0.00000 0.00000 0.00000 1.92163 R2 2.78605 0.00000 -0.00000 0.00002 0.00002 2.78607 R3 1.92302 0.00000 -0.00000 0.00000 0.00000 1.92302 R4 1.92163 0.00000 -0.00000 0.00000 0.00000 1.92163 R5 1.92302 0.00000 -0.00000 0.00000 0.00000 1.92302 A1 1.86517 0.00020 -0.00000 -0.00002 -0.00002 1.86515 A2 1.81354 0.00059 -0.00000 0.00001 0.00001 1.81354 A3 1.82532 0.00022 -0.00000 -0.00002 -0.00002 1.82530 A4 1.86517 0.00020 -0.00000 -0.00002 -0.00002 1.86515 A5 1.82532 0.00022 -0.00000 -0.00002 -0.00002 1.82530 A6 1.81354 0.00059 -0.00000 0.00001 0.00001 1.81354 D1 0.57596 -0.00151 -0.00000 0.00000 0.00000 0.57596 D2 2.49198 -0.00068 -0.00000 -0.00001 -0.00001 2.49197 D3 2.49198 -0.00068 -0.00000 -0.00001 -0.00001 2.49197 D4 -1.87519 0.00015 -0.00001 -0.00001 -0.00002 -1.87521 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-2.163912D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0169 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4743 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0176 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0169 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0176 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.8664 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 103.908 -DE/DX = 0.0006 ! ! A3 A(3,2,5) 104.583 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 106.8666 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 104.5832 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 103.908 -DE/DX = 0.0006 ! ! D1 D(1,2,3,4) 32.9999 -DE/DX = -0.0015 ! ! D2 D(1,2,3,6) 142.7799 -DE/DX = -0.0007 ! ! D3 D(5,2,3,4) 142.7797 -DE/DX = -0.0007 ! ! D4 D(5,2,3,6) -107.4404 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239521 RMS(Int)= 0.00300845 Iteration 2 RMS(Cart)= 0.00001382 RMS(Int)= 0.00300842 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00300842 Iteration 1 RMS(Cart)= 0.00106691 RMS(Int)= 0.00134195 Iteration 2 RMS(Cart)= 0.00047593 RMS(Int)= 0.00149869 Iteration 3 RMS(Cart)= 0.00021247 RMS(Int)= 0.00165293 Iteration 4 RMS(Cart)= 0.00009488 RMS(Int)= 0.00173393 Iteration 5 RMS(Cart)= 0.00004238 RMS(Int)= 0.00177215 Iteration 6 RMS(Cart)= 0.00001893 RMS(Int)= 0.00178959 Iteration 7 RMS(Cart)= 0.00000846 RMS(Int)= 0.00179745 Iteration 8 RMS(Cart)= 0.00000378 RMS(Int)= 0.00180098 Iteration 9 RMS(Cart)= 0.00000169 RMS(Int)= 0.00180255 Iteration 10 RMS(Cart)= 0.00000075 RMS(Int)= 0.00180326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.034746 -0.234342 -0.066325 2 7 0 0.032322 0.035820 0.911717 3 7 0 1.459415 -0.035819 1.274913 4 1 0 1.985869 0.234342 0.447923 5 1 0 -0.394339 -0.745852 1.404156 6 1 0 1.598767 0.745851 1.911403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016883 0.000000 3 N 2.017634 1.474327 0.000000 4 H 2.137054 2.017638 1.016884 0.000000 5 H 1.597894 1.017618 1.989286 2.746007 0.000000 6 H 2.746007 1.989288 1.017618 1.597894 2.540660 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.6838402 24.3287513 22.9574605 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0528834596 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.08D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000156 0.003461 -0.000602 Rot= 1.000000 -0.000228 0.000000 0.000894 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908736999 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000240267 0.001722727 -0.000775299 2 7 -0.000563767 -0.002735603 0.000114833 3 7 0.000440174 0.002735661 0.000370618 4 1 0.000159807 -0.001722979 -0.000795495 5 1 -0.000250575 0.000155394 0.000514003 6 1 -0.000025906 -0.000155201 0.000571340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002735661 RMS 0.001144684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001982546 RMS 0.000742970 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 35 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45191 R2 0.00396 0.30392 R3 0.00186 0.00857 0.44507 R4 0.00639 0.00397 0.00185 0.45191 R5 0.00185 0.00856 -0.00046 0.00185 0.44506 A1 -0.00475 0.04583 0.00178 -0.00476 0.00178 A2 0.00251 -0.03148 0.00899 0.00251 0.00899 A3 0.01141 0.05643 0.01173 0.01141 0.01173 A4 -0.00475 0.04583 0.00178 -0.00476 0.00178 A5 0.01141 0.05643 0.01173 0.01141 0.01173 A6 0.00251 -0.03148 0.00899 0.00251 0.00899 D1 -0.01020 -0.03334 -0.00293 -0.01020 -0.00293 D2 -0.00028 -0.00288 -0.00050 -0.00028 -0.00050 D3 -0.00028 -0.00288 -0.00050 -0.00028 -0.00050 D4 0.00965 0.02759 0.00193 0.00965 0.00193 A1 A2 A3 A4 A5 A1 0.17021 A2 -0.01515 0.12352 A3 -0.01064 -0.03685 0.17314 A4 0.01021 -0.01516 -0.01064 0.17021 A5 -0.01065 -0.03686 0.01314 -0.01065 0.17315 A6 -0.01515 -0.03648 -0.03686 -0.01515 -0.03686 D1 -0.00286 -0.00548 -0.02014 -0.00286 -0.02015 D2 0.00207 -0.00082 -0.00009 0.00207 -0.00009 D3 0.00208 -0.00082 -0.00009 0.00208 -0.00009 D4 0.00700 0.00384 0.01997 0.00700 0.01997 A6 D1 D2 D3 D4 A6 0.12351 D1 -0.00548 0.02127 D2 -0.00082 -0.00105 0.00255 D3 -0.00082 -0.00105 0.00025 0.00255 D4 0.00385 -0.02106 0.00155 0.00155 0.02646 ITU= 0 Eigenvalues --- 0.03259 0.06434 0.13232 0.16000 0.16000 Eigenvalues --- 0.20236 0.37478 0.44553 0.44553 0.44603 Eigenvalues --- 0.465231000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.70716933D-05 EMin= 3.25914206D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00436751 RMS(Int)= 0.00002057 Iteration 2 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92163 0.00027 0.00000 0.00010 0.00010 1.92173 R2 2.78607 0.00055 0.00000 0.00086 0.00086 2.78693 R3 1.92302 0.00023 0.00000 0.00009 0.00009 1.92311 R4 1.92163 0.00027 0.00000 0.00010 0.00010 1.92173 R5 1.92302 0.00023 0.00000 0.00009 0.00009 1.92311 A1 1.86280 0.00026 0.00000 0.00062 0.00062 1.86341 A2 1.80668 0.00097 0.00000 0.00623 0.00623 1.81290 A3 1.82276 0.00048 0.00000 0.00203 0.00202 1.82479 A4 1.86280 0.00026 0.00000 0.00062 0.00062 1.86342 A5 1.82276 0.00048 0.00000 0.00203 0.00202 1.82479 A6 1.80668 0.00097 0.00000 0.00623 0.00623 1.81290 D1 0.59341 -0.00198 0.00000 0.00000 0.00000 0.59341 D2 2.49985 -0.00062 0.00000 0.00798 0.00799 2.50783 D3 2.49984 -0.00062 0.00000 0.00798 0.00799 2.50783 D4 -1.87691 0.00075 0.00000 0.01597 0.01597 -1.86094 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.007497 0.001800 NO RMS Displacement 0.004368 0.001200 NO Predicted change in Energy=-8.519622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.034594 -0.236497 -0.068283 2 7 0 0.032538 0.034255 0.909648 3 7 0 1.460215 -0.034253 1.272993 4 1 0 1.986672 0.236496 0.446131 5 1 0 -0.395710 -0.742902 1.407926 6 1 0 1.598168 0.742901 1.915370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016938 0.000000 3 N 2.018508 1.474779 0.000000 4 H 2.138658 2.018511 1.016938 0.000000 5 H 1.601888 1.017668 1.991192 2.749547 0.000000 6 H 2.749548 1.991195 1.017668 1.601888 2.537845 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.6774643 24.3221918 22.9218944 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0394784387 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.11D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000640 -0.001996 -0.002512 Rot= 1.000000 0.000131 -0.000000 -0.000516 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908745502 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000164706 0.001351829 -0.000386261 2 7 -0.000191589 -0.001887148 0.000378879 3 7 -0.000012935 0.001887180 0.000424612 4 1 0.000040166 -0.001352034 -0.000417666 5 1 0.000001305 -0.000000444 0.000000526 6 1 -0.000001652 0.000000616 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887180 RMS 0.000799004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001443045 RMS 0.000500438 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 35 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.50D-06 DEPred=-8.52D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 8.4853D-01 6.5027D-02 Trust test= 9.98D-01 RLast= 2.17D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45190 R2 0.00392 0.30381 R3 0.00185 0.00855 0.44507 R4 0.00637 0.00392 0.00185 0.45190 R5 0.00185 0.00855 -0.00046 0.00185 0.44506 A1 -0.00475 0.04584 0.00179 -0.00475 0.00178 A2 0.00251 -0.03151 0.00900 0.00251 0.00900 A3 0.01141 0.05643 0.01174 0.01141 0.01175 A4 -0.00475 0.04583 0.00179 -0.00475 0.00179 A5 0.01141 0.05643 0.01174 0.01142 0.01175 A6 0.00251 -0.03151 0.00900 0.00251 0.00900 D1 -0.01021 -0.03335 -0.00296 -0.01021 -0.00296 D2 -0.00029 -0.00290 -0.00051 -0.00029 -0.00051 D3 -0.00029 -0.00290 -0.00051 -0.00029 -0.00051 D4 0.00963 0.02754 0.00194 0.00963 0.00193 A1 A2 A3 A4 A5 A1 0.17022 A2 -0.01514 0.12354 A3 -0.01063 -0.03683 0.17317 A4 0.01022 -0.01514 -0.01063 0.17022 A5 -0.01064 -0.03683 0.01317 -0.01064 0.17317 A6 -0.01513 -0.03646 -0.03683 -0.01513 -0.03684 D1 -0.00288 -0.00554 -0.02020 -0.00288 -0.02020 D2 0.00206 -0.00084 -0.00010 0.00206 -0.00010 D3 0.00207 -0.00084 -0.00010 0.00207 -0.00010 D4 0.00702 0.00387 0.02000 0.00702 0.02000 A6 D1 D2 D3 D4 A6 0.12353 D1 -0.00554 0.02139 D2 -0.00084 -0.00103 0.00255 D3 -0.00084 -0.00103 0.00025 0.00255 D4 0.00387 -0.02114 0.00152 0.00152 0.02648 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03256 0.06401 0.13236 0.16000 0.16000 Eigenvalues --- 0.20234 0.37483 0.44553 0.44553 0.44603 Eigenvalues --- 0.465181000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.25619608D-02 Quartic linear search produced a step of -0.00021. Iteration 1 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92173 0.00000 -0.00000 0.00000 0.00000 1.92174 R2 2.78693 0.00000 -0.00000 0.00002 0.00002 2.78695 R3 1.92311 0.00000 -0.00000 0.00000 0.00000 1.92312 R4 1.92173 0.00000 -0.00000 0.00000 0.00000 1.92174 R5 1.92311 0.00000 -0.00000 0.00000 0.00000 1.92312 A1 1.86341 0.00019 -0.00000 -0.00002 -0.00002 1.86340 A2 1.81290 0.00057 -0.00000 0.00001 0.00001 1.81291 A3 1.82479 0.00021 -0.00000 -0.00002 -0.00002 1.82477 A4 1.86342 0.00019 -0.00000 -0.00002 -0.00002 1.86340 A5 1.82479 0.00021 -0.00000 -0.00002 -0.00002 1.82477 A6 1.81290 0.00057 -0.00000 0.00001 0.00001 1.81291 D1 0.59341 -0.00144 -0.00000 0.00000 0.00000 0.59341 D2 2.50783 -0.00065 -0.00000 -0.00001 -0.00001 2.50782 D3 2.50783 -0.00065 -0.00000 -0.00001 -0.00001 2.50782 D4 -1.86094 0.00014 -0.00000 -0.00001 -0.00001 -1.86095 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-2.100920D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0169 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4748 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0177 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0169 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0177 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.7658 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 103.8717 -DE/DX = 0.0006 ! ! A3 A(3,2,5) 104.5525 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 106.766 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 104.5527 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 103.8717 -DE/DX = 0.0006 ! ! D1 D(1,2,3,4) 33.9999 -DE/DX = -0.0014 ! ! D2 D(1,2,3,6) 143.6882 -DE/DX = -0.0007 ! ! D3 D(5,2,3,4) 143.6879 -DE/DX = -0.0007 ! ! D4 D(5,2,3,6) -106.6238 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239487 RMS(Int)= 0.00301014 Iteration 2 RMS(Cart)= 0.00001374 RMS(Int)= 0.00301012 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00301012 Iteration 1 RMS(Cart)= 0.00106800 RMS(Int)= 0.00134421 Iteration 2 RMS(Cart)= 0.00047695 RMS(Int)= 0.00150124 Iteration 3 RMS(Cart)= 0.00021316 RMS(Int)= 0.00165596 Iteration 4 RMS(Cart)= 0.00009530 RMS(Int)= 0.00173732 Iteration 5 RMS(Cart)= 0.00004261 RMS(Int)= 0.00177574 Iteration 6 RMS(Cart)= 0.00001905 RMS(Int)= 0.00179330 Iteration 7 RMS(Cart)= 0.00000852 RMS(Int)= 0.00180123 Iteration 8 RMS(Cart)= 0.00000381 RMS(Int)= 0.00180479 Iteration 9 RMS(Cart)= 0.00000170 RMS(Int)= 0.00180638 Iteration 10 RMS(Cart)= 0.00000076 RMS(Int)= 0.00180709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033945 -0.241055 -0.066742 2 7 0 0.032790 0.036987 0.909172 3 7 0 1.460221 -0.036985 1.272454 4 1 0 1.985365 0.241054 0.447174 5 1 0 -0.395801 -0.740225 1.407068 6 1 0 1.598658 0.740225 1.914660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016941 0.000000 3 N 2.016835 1.474791 0.000000 4 H 2.138726 2.016838 1.016941 0.000000 5 H 1.597569 1.017669 1.989343 2.748501 0.000000 6 H 2.748501 1.989345 1.017669 1.597570 2.535202 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.6118723 24.3296602 22.9458965 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0479664934 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.08D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000166 0.003461 -0.000639 Rot= 1.000000 -0.000228 0.000000 0.000894 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908692520 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000239097 0.001657056 -0.000773223 2 7 -0.000555938 -0.002645111 0.000113272 3 7 0.000434060 0.002645180 0.000365501 4 1 0.000159823 -0.001657312 -0.000793144 5 1 -0.000249800 0.000160481 0.000515401 6 1 -0.000027242 -0.000160294 0.000572194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645180 RMS 0.001109236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001919358 RMS 0.000722842 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 36 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45190 R2 0.00392 0.30381 R3 0.00185 0.00855 0.44507 R4 0.00637 0.00392 0.00185 0.45190 R5 0.00185 0.00855 -0.00046 0.00185 0.44506 A1 -0.00475 0.04584 0.00179 -0.00475 0.00178 A2 0.00251 -0.03151 0.00900 0.00251 0.00900 A3 0.01141 0.05643 0.01174 0.01141 0.01175 A4 -0.00475 0.04583 0.00179 -0.00475 0.00179 A5 0.01141 0.05643 0.01174 0.01142 0.01175 A6 0.00251 -0.03151 0.00900 0.00251 0.00900 D1 -0.01021 -0.03335 -0.00296 -0.01021 -0.00296 D2 -0.00029 -0.00290 -0.00051 -0.00029 -0.00051 D3 -0.00029 -0.00290 -0.00051 -0.00029 -0.00051 D4 0.00963 0.02754 0.00194 0.00963 0.00193 A1 A2 A3 A4 A5 A1 0.17022 A2 -0.01514 0.12354 A3 -0.01063 -0.03683 0.17317 A4 0.01022 -0.01514 -0.01063 0.17022 A5 -0.01064 -0.03683 0.01317 -0.01064 0.17317 A6 -0.01513 -0.03646 -0.03683 -0.01513 -0.03684 D1 -0.00288 -0.00554 -0.02020 -0.00288 -0.02020 D2 0.00206 -0.00084 -0.00010 0.00206 -0.00010 D3 0.00207 -0.00084 -0.00010 0.00207 -0.00010 D4 0.00702 0.00387 0.02000 0.00702 0.02000 A6 D1 D2 D3 D4 A6 0.12353 D1 -0.00554 0.02139 D2 -0.00084 -0.00103 0.00255 D3 -0.00084 -0.00103 0.00025 0.00255 D4 0.00387 -0.02114 0.00152 0.00152 0.02648 ITU= 0 Eigenvalues --- 0.03264 0.06449 0.13223 0.16000 0.16000 Eigenvalues --- 0.20234 0.37470 0.44553 0.44553 0.44604 Eigenvalues --- 0.465191000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.71757723D-05 EMin= 3.26373165D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00437939 RMS(Int)= 0.00002070 Iteration 2 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92174 0.00027 0.00000 0.00010 0.00010 1.92184 R2 2.78695 0.00054 0.00000 0.00083 0.00083 2.78778 R3 1.92312 0.00023 0.00000 0.00009 0.00009 1.92321 R4 1.92174 0.00027 0.00000 0.00010 0.00010 1.92184 R5 1.92312 0.00023 0.00000 0.00009 0.00009 1.92321 A1 1.86105 0.00025 0.00000 0.00063 0.00063 1.86167 A2 1.80603 0.00094 0.00000 0.00626 0.00626 1.81228 A3 1.82224 0.00047 0.00000 0.00203 0.00203 1.82427 A4 1.86105 0.00025 0.00000 0.00063 0.00063 1.86168 A5 1.82224 0.00047 0.00000 0.00203 0.00203 1.82427 A6 1.80603 0.00094 0.00000 0.00626 0.00626 1.81229 D1 0.61086 -0.00192 0.00000 0.00000 0.00000 0.61086 D2 2.51571 -0.00059 0.00000 0.00801 0.00801 2.52372 D3 2.51570 -0.00059 0.00000 0.00801 0.00801 2.52372 D4 -1.86264 0.00075 0.00000 0.01602 0.01602 -1.84661 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.007471 0.001800 NO RMS Displacement 0.004380 0.001200 NO Predicted change in Energy=-8.572269D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033781 -0.243227 -0.068691 2 7 0 0.033007 0.035406 0.907108 3 7 0 1.461017 -0.035404 1.270538 4 1 0 1.986152 0.243226 0.445384 5 1 0 -0.397154 -0.737235 1.410833 6 1 0 1.598047 0.737235 1.918614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016996 0.000000 3 N 2.017707 1.475231 0.000000 4 H 2.140336 2.017711 1.016996 0.000000 5 H 1.601585 1.017718 1.991243 2.752008 0.000000 6 H 2.752008 1.991246 1.017718 1.601586 2.532337 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.6049903 24.3235044 22.9105522 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0347181998 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.11D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000639 -0.002017 -0.002506 Rot= 1.000000 0.000133 -0.000000 -0.000521 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908701077 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000161722 0.001286717 -0.000379138 2 7 -0.000188000 -0.001793251 0.000371874 3 7 -0.000012735 0.001793279 0.000416733 4 1 0.000039373 -0.001286923 -0.000410010 5 1 0.000001248 -0.000000353 0.000000577 6 1 -0.000001608 0.000000532 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001793279 RMS 0.000761228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001376967 RMS 0.000477736 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 36 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.56D-06 DEPred=-8.57D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 8.4853D-01 6.5256D-02 Trust test= 9.98D-01 RLast= 2.18D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 0.00388 0.30371 R3 0.00185 0.00853 0.44507 R4 0.00636 0.00388 0.00185 0.45188 R5 0.00185 0.00853 -0.00045 0.00184 0.44507 A1 -0.00475 0.04584 0.00179 -0.00475 0.00179 A2 0.00250 -0.03153 0.00901 0.00251 0.00901 A3 0.01142 0.05643 0.01176 0.01142 0.01176 A4 -0.00474 0.04584 0.00179 -0.00475 0.00179 A5 0.01142 0.05643 0.01176 0.01142 0.01176 A6 0.00250 -0.03153 0.00901 0.00251 0.00902 D1 -0.01023 -0.03336 -0.00299 -0.01023 -0.00299 D2 -0.00030 -0.00293 -0.00052 -0.00030 -0.00052 D3 -0.00030 -0.00293 -0.00052 -0.00030 -0.00052 D4 0.00962 0.02749 0.00195 0.00962 0.00194 A1 A2 A3 A4 A5 A1 0.17022 A2 -0.01513 0.12357 A3 -0.01062 -0.03680 0.17319 A4 0.01022 -0.01513 -0.01063 0.17022 A5 -0.01063 -0.03680 0.01319 -0.01063 0.17320 A6 -0.01512 -0.03644 -0.03681 -0.01512 -0.03681 D1 -0.00290 -0.00560 -0.02026 -0.00290 -0.02026 D2 0.00206 -0.00085 -0.00011 0.00206 -0.00011 D3 0.00207 -0.00085 -0.00011 0.00207 -0.00011 D4 0.00703 0.00389 0.02003 0.00703 0.02004 A6 D1 D2 D3 D4 A6 0.12356 D1 -0.00560 0.02150 D2 -0.00085 -0.00101 0.00254 D3 -0.00085 -0.00100 0.00024 0.00254 D4 0.00389 -0.02121 0.00149 0.00149 0.02650 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03260 0.06417 0.13227 0.16000 0.16000 Eigenvalues --- 0.20231 0.37475 0.44553 0.44553 0.44604 Eigenvalues --- 0.465141000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.26022717D-02 Quartic linear search produced a step of -0.00005. Iteration 1 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92184 0.00000 -0.00000 0.00000 0.00000 1.92185 R2 2.78778 0.00000 -0.00000 0.00002 0.00002 2.78780 R3 1.92321 0.00000 -0.00000 0.00000 0.00000 1.92321 R4 1.92184 0.00000 -0.00000 0.00000 0.00000 1.92185 R5 1.92321 0.00000 -0.00000 0.00000 0.00000 1.92321 A1 1.86167 0.00018 -0.00000 -0.00002 -0.00002 1.86166 A2 1.81228 0.00054 -0.00000 0.00001 0.00001 1.81229 A3 1.82427 0.00020 -0.00000 -0.00002 -0.00002 1.82425 A4 1.86168 0.00018 -0.00000 -0.00002 -0.00002 1.86166 A5 1.82427 0.00020 -0.00000 -0.00002 -0.00002 1.82426 A6 1.81229 0.00054 -0.00000 0.00001 0.00001 1.81229 D1 0.61086 -0.00138 -0.00000 0.00000 0.00000 0.61086 D2 2.52372 -0.00062 -0.00000 -0.00000 -0.00000 2.52371 D3 2.52372 -0.00062 -0.00000 -0.00000 -0.00000 2.52371 D4 -1.84661 0.00013 -0.00000 -0.00001 -0.00001 -1.84662 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-2.036432D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.017 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4752 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0177 -DE/DX = 0.0 ! ! R4 R(3,4) 1.017 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0177 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.6661 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 103.8362 -DE/DX = 0.0005 ! ! A3 A(3,2,5) 104.523 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 106.6663 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 104.5232 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 103.8363 -DE/DX = 0.0005 ! ! D1 D(1,2,3,4) 34.9999 -DE/DX = -0.0014 ! ! D2 D(1,2,3,6) 144.5985 -DE/DX = -0.0006 ! ! D3 D(5,2,3,4) 144.5982 -DE/DX = -0.0006 ! ! D4 D(5,2,3,6) -105.8032 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239463 RMS(Int)= 0.00301181 Iteration 2 RMS(Cart)= 0.00001366 RMS(Int)= 0.00301178 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00301178 Iteration 1 RMS(Cart)= 0.00106910 RMS(Int)= 0.00134642 Iteration 2 RMS(Cart)= 0.00047797 RMS(Int)= 0.00150374 Iteration 3 RMS(Cart)= 0.00021385 RMS(Int)= 0.00165893 Iteration 4 RMS(Cart)= 0.00009571 RMS(Int)= 0.00174064 Iteration 5 RMS(Cart)= 0.00004284 RMS(Int)= 0.00177927 Iteration 6 RMS(Cart)= 0.00001918 RMS(Int)= 0.00179695 Iteration 7 RMS(Cart)= 0.00000859 RMS(Int)= 0.00180493 Iteration 8 RMS(Cart)= 0.00000384 RMS(Int)= 0.00180852 Iteration 9 RMS(Cart)= 0.00000172 RMS(Int)= 0.00181013 Iteration 10 RMS(Cart)= 0.00000077 RMS(Int)= 0.00181085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033182 -0.247782 -0.067112 2 7 0 0.033271 0.038135 0.906603 3 7 0 1.461027 -0.038134 1.269968 4 1 0 1.984872 0.247781 0.446484 5 1 0 -0.397227 -0.734558 1.409960 6 1 0 1.598529 0.734558 1.917882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016999 0.000000 3 N 2.016035 1.475242 0.000000 4 H 2.140539 2.016038 1.016999 0.000000 5 H 1.597255 1.017719 1.989400 2.750940 0.000000 6 H 2.750941 1.989402 1.017719 1.597256 2.529689 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.5406414 24.3306435 22.9347382 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0431965561 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.08D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000175 0.003460 -0.000676 Rot= 1.000000 -0.000228 0.000000 0.000894 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908650076 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000237408 0.001592311 -0.000770278 2 7 -0.000547696 -0.002556326 0.000110934 3 7 0.000427957 0.002556403 0.000359499 4 1 0.000159877 -0.001592578 -0.000789785 5 1 -0.000249004 0.000165560 0.000516695 6 1 -0.000028542 -0.000165371 0.000572934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002556403 RMS 0.001074405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001857016 RMS 0.000703052 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 37 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 0.00388 0.30371 R3 0.00185 0.00853 0.44507 R4 0.00636 0.00388 0.00185 0.45188 R5 0.00185 0.00853 -0.00045 0.00184 0.44507 A1 -0.00475 0.04584 0.00179 -0.00475 0.00179 A2 0.00250 -0.03153 0.00901 0.00251 0.00901 A3 0.01142 0.05643 0.01176 0.01142 0.01176 A4 -0.00474 0.04584 0.00179 -0.00475 0.00179 A5 0.01142 0.05643 0.01176 0.01142 0.01176 A6 0.00250 -0.03153 0.00901 0.00251 0.00902 D1 -0.01023 -0.03336 -0.00299 -0.01023 -0.00299 D2 -0.00030 -0.00293 -0.00052 -0.00030 -0.00052 D3 -0.00030 -0.00293 -0.00052 -0.00030 -0.00052 D4 0.00962 0.02749 0.00195 0.00962 0.00194 A1 A2 A3 A4 A5 A1 0.17022 A2 -0.01513 0.12357 A3 -0.01062 -0.03680 0.17319 A4 0.01022 -0.01513 -0.01063 0.17022 A5 -0.01063 -0.03680 0.01319 -0.01063 0.17320 A6 -0.01512 -0.03644 -0.03681 -0.01512 -0.03681 D1 -0.00290 -0.00560 -0.02026 -0.00290 -0.02026 D2 0.00206 -0.00085 -0.00011 0.00206 -0.00011 D3 0.00207 -0.00085 -0.00011 0.00207 -0.00011 D4 0.00703 0.00389 0.02003 0.00703 0.02004 A6 D1 D2 D3 D4 A6 0.12356 D1 -0.00560 0.02150 D2 -0.00085 -0.00101 0.00254 D3 -0.00085 -0.00100 0.00024 0.00254 D4 0.00389 -0.02121 0.00149 0.00149 0.02650 ITU= 0 Eigenvalues --- 0.03268 0.06465 0.13214 0.16000 0.16000 Eigenvalues --- 0.20232 0.37462 0.44553 0.44553 0.44606 Eigenvalues --- 0.465151000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.72787295D-05 EMin= 3.26774272D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00439131 RMS(Int)= 0.00002084 Iteration 2 RMS(Cart)= 0.00001743 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92185 0.00027 0.00000 0.00011 0.00011 1.92196 R2 2.78780 0.00054 0.00000 0.00081 0.00081 2.78861 R3 1.92321 0.00024 0.00000 0.00009 0.00009 1.92330 R4 1.92185 0.00027 0.00000 0.00011 0.00011 1.92196 R5 1.92321 0.00024 0.00000 0.00009 0.00009 1.92330 A1 1.85931 0.00024 0.00000 0.00064 0.00064 1.85995 A2 1.80539 0.00092 0.00000 0.00629 0.00629 1.81168 A3 1.82173 0.00046 0.00000 0.00204 0.00204 1.82377 A4 1.85932 0.00024 0.00000 0.00064 0.00064 1.85996 A5 1.82174 0.00046 0.00000 0.00204 0.00204 1.82377 A6 1.80540 0.00092 0.00000 0.00629 0.00629 1.81168 D1 0.62832 -0.00186 0.00000 0.00000 0.00000 0.62832 D2 2.53160 -0.00056 0.00000 0.00804 0.00804 2.53964 D3 2.53160 -0.00056 0.00000 0.00804 0.00804 2.53964 D4 -1.84830 0.00074 0.00000 0.01607 0.01608 -1.83222 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.007445 0.001800 NO RMS Displacement 0.004392 0.001200 NO Predicted change in Energy=-8.624351D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033007 -0.249971 -0.069052 2 7 0 0.033489 0.036538 0.904546 3 7 0 1.461818 -0.036536 1.268056 4 1 0 1.985646 0.249970 0.444696 5 1 0 -0.398563 -0.731528 1.413718 6 1 0 1.597906 0.731527 1.921822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017056 0.000000 3 N 2.016908 1.475670 0.000000 4 H 2.142158 2.016911 1.017056 0.000000 5 H 1.601292 1.017768 1.991294 2.754414 0.000000 6 H 2.754414 1.991296 1.017768 1.601293 2.526775 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.5333479 24.3248847 22.8996142 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0301050429 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.11D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000638 -0.002039 -0.002500 Rot= 1.000000 0.000134 0.000000 -0.000527 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908658686 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000158349 0.001222620 -0.000371229 2 7 -0.000183964 -0.001701122 0.000364105 3 7 -0.000012561 0.001701146 0.000407965 4 1 0.000038546 -0.001222836 -0.000401485 5 1 0.000001191 -0.000000254 0.000000632 6 1 -0.000001560 0.000000448 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701146 RMS 0.000724048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001311768 RMS 0.000455315 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 37 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.61D-06 DEPred=-8.62D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 8.4853D-01 6.5486D-02 Trust test= 9.98D-01 RLast= 2.18D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00384 0.30362 R3 0.00185 0.00852 0.44508 R4 0.00634 0.00385 0.00184 0.45187 R5 0.00185 0.00852 -0.00045 0.00184 0.44507 A1 -0.00474 0.04584 0.00180 -0.00475 0.00179 A2 0.00250 -0.03155 0.00902 0.00250 0.00902 A3 0.01142 0.05643 0.01177 0.01143 0.01177 A4 -0.00474 0.04584 0.00180 -0.00475 0.00180 A5 0.01143 0.05643 0.01177 0.01143 0.01177 A6 0.00250 -0.03155 0.00902 0.00251 0.00903 D1 -0.01024 -0.03337 -0.00302 -0.01024 -0.00302 D2 -0.00032 -0.00296 -0.00053 -0.00032 -0.00053 D3 -0.00032 -0.00296 -0.00053 -0.00032 -0.00053 D4 0.00961 0.02744 0.00196 0.00961 0.00196 A1 A2 A3 A4 A5 A1 0.17022 A2 -0.01512 0.12359 A3 -0.01062 -0.03677 0.17322 A4 0.01022 -0.01513 -0.01062 0.17022 A5 -0.01062 -0.03678 0.01322 -0.01062 0.17322 A6 -0.01512 -0.03642 -0.03678 -0.01512 -0.03679 D1 -0.00291 -0.00566 -0.02031 -0.00291 -0.02031 D2 0.00206 -0.00087 -0.00012 0.00206 -0.00012 D3 0.00207 -0.00087 -0.00012 0.00207 -0.00012 D4 0.00704 0.00391 0.02006 0.00704 0.02007 A6 D1 D2 D3 D4 A6 0.12358 D1 -0.00566 0.02162 D2 -0.00087 -0.00098 0.00254 D3 -0.00087 -0.00098 0.00024 0.00254 D4 0.00391 -0.02128 0.00146 0.00146 0.02651 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03264 0.06432 0.13219 0.16000 0.16000 Eigenvalues --- 0.20229 0.37467 0.44553 0.44553 0.44606 Eigenvalues --- 0.465111000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.26367030D-02 Quartic linear search produced a step of 0.00012. Iteration 1 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92196 0.00000 0.00000 0.00000 0.00000 1.92196 R2 2.78861 0.00000 0.00000 0.00002 0.00002 2.78863 R3 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 R4 1.92196 0.00000 0.00000 0.00000 0.00000 1.92196 R5 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A1 1.85995 0.00017 0.00000 -0.00002 -0.00002 1.85994 A2 1.81168 0.00052 0.00000 0.00001 0.00001 1.81169 A3 1.82377 0.00019 0.00000 -0.00002 -0.00002 1.82375 A4 1.85996 0.00017 0.00000 -0.00002 -0.00002 1.85994 A5 1.82377 0.00019 0.00000 -0.00002 -0.00002 1.82376 A6 1.81168 0.00052 0.00000 0.00001 0.00001 1.81169 D1 0.62832 -0.00131 0.00000 0.00000 0.00000 0.62832 D2 2.53964 -0.00059 0.00000 -0.00000 -0.00000 2.53964 D3 2.53964 -0.00059 0.00000 -0.00000 -0.00000 2.53964 D4 -1.83222 0.00013 0.00000 -0.00001 -0.00001 -1.83223 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.970575D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4757 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0178 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0178 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.5675 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 103.8016 -DE/DX = 0.0005 ! ! A3 A(3,2,5) 104.4943 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 106.5677 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 104.4945 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 103.8017 -DE/DX = 0.0005 ! ! D1 D(1,2,3,4) 35.9999 -DE/DX = -0.0013 ! ! D2 D(1,2,3,6) 145.5108 -DE/DX = -0.0006 ! ! D3 D(5,2,3,4) 145.5105 -DE/DX = -0.0006 ! ! D4 D(5,2,3,6) -104.9786 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239450 RMS(Int)= 0.00301343 Iteration 2 RMS(Cart)= 0.00001359 RMS(Int)= 0.00301341 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00301341 Iteration 1 RMS(Cart)= 0.00107022 RMS(Int)= 0.00134858 Iteration 2 RMS(Cart)= 0.00047899 RMS(Int)= 0.00150619 Iteration 3 RMS(Cart)= 0.00021453 RMS(Int)= 0.00166184 Iteration 4 RMS(Cart)= 0.00009612 RMS(Int)= 0.00174389 Iteration 5 RMS(Cart)= 0.00004307 RMS(Int)= 0.00178273 Iteration 6 RMS(Cart)= 0.00001930 RMS(Int)= 0.00180052 Iteration 7 RMS(Cart)= 0.00000865 RMS(Int)= 0.00180857 Iteration 8 RMS(Cart)= 0.00000388 RMS(Int)= 0.00181219 Iteration 9 RMS(Cart)= 0.00000174 RMS(Int)= 0.00181381 Iteration 10 RMS(Cart)= 0.00000078 RMS(Int)= 0.00181454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.032459 -0.254522 -0.067436 2 7 0 0.033765 0.039265 0.904012 3 7 0 1.461831 -0.039263 1.267456 4 1 0 1.984392 0.254521 0.445854 5 1 0 -0.398618 -0.728850 1.412831 6 1 0 1.598378 0.728850 1.921069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017059 0.000000 3 N 2.015236 1.475680 0.000000 4 H 2.142493 2.015239 1.017059 0.000000 5 H 1.596950 1.017768 1.989456 2.753325 0.000000 6 H 2.753326 1.989459 1.017768 1.596951 2.524122 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.4702139 24.3316978 22.9239829 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0385739096 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.08D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000185 0.003459 -0.000713 Rot= 1.000000 -0.000227 0.000000 0.000894 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908609640 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000235233 0.001528643 -0.000766525 2 7 -0.000539089 -0.002469451 0.000107879 3 7 0.000421879 0.002469531 0.000352686 4 1 0.000159968 -0.001528924 -0.000785485 5 1 -0.000248189 0.000170632 0.000517884 6 1 -0.000029802 -0.000170432 0.000573561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002469531 RMS 0.001040274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001795666 RMS 0.000683652 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 38 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00384 0.30362 R3 0.00185 0.00852 0.44508 R4 0.00634 0.00385 0.00184 0.45187 R5 0.00185 0.00852 -0.00045 0.00184 0.44507 A1 -0.00474 0.04584 0.00180 -0.00475 0.00179 A2 0.00250 -0.03155 0.00902 0.00250 0.00902 A3 0.01142 0.05643 0.01177 0.01143 0.01177 A4 -0.00474 0.04584 0.00180 -0.00475 0.00180 A5 0.01143 0.05643 0.01177 0.01143 0.01177 A6 0.00250 -0.03155 0.00902 0.00251 0.00903 D1 -0.01024 -0.03337 -0.00302 -0.01024 -0.00302 D2 -0.00032 -0.00296 -0.00053 -0.00032 -0.00053 D3 -0.00032 -0.00296 -0.00053 -0.00032 -0.00053 D4 0.00961 0.02744 0.00196 0.00961 0.00196 A1 A2 A3 A4 A5 A1 0.17022 A2 -0.01512 0.12359 A3 -0.01062 -0.03677 0.17322 A4 0.01022 -0.01513 -0.01062 0.17022 A5 -0.01062 -0.03678 0.01322 -0.01062 0.17322 A6 -0.01512 -0.03642 -0.03678 -0.01512 -0.03679 D1 -0.00291 -0.00566 -0.02031 -0.00291 -0.02031 D2 0.00206 -0.00087 -0.00012 0.00206 -0.00012 D3 0.00207 -0.00087 -0.00012 0.00207 -0.00012 D4 0.00704 0.00391 0.02006 0.00704 0.02007 A6 D1 D2 D3 D4 A6 0.12358 D1 -0.00566 0.02162 D2 -0.00087 -0.00098 0.00254 D3 -0.00087 -0.00098 0.00024 0.00254 D4 0.00391 -0.02128 0.00146 0.00146 0.02651 ITU= 0 Eigenvalues --- 0.03271 0.06480 0.13206 0.16000 0.16000 Eigenvalues --- 0.20230 0.37454 0.44553 0.44553 0.44607 Eigenvalues --- 0.465121000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.73806860D-05 EMin= 3.27116563D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00440329 RMS(Int)= 0.00002098 Iteration 2 RMS(Cart)= 0.00001757 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92196 0.00028 0.00000 0.00011 0.00011 1.92207 R2 2.78863 0.00053 0.00000 0.00079 0.00079 2.78942 R3 1.92330 0.00024 0.00000 0.00009 0.00009 1.92339 R4 1.92196 0.00028 0.00000 0.00011 0.00011 1.92207 R5 1.92330 0.00024 0.00000 0.00009 0.00009 1.92339 A1 1.85760 0.00023 0.00000 0.00066 0.00066 1.85825 A2 1.80478 0.00090 0.00000 0.00632 0.00632 1.81109 A3 1.82124 0.00045 0.00000 0.00204 0.00204 1.82328 A4 1.85760 0.00023 0.00000 0.00066 0.00066 1.85826 A5 1.82125 0.00045 0.00000 0.00205 0.00204 1.82329 A6 1.80478 0.00090 0.00000 0.00632 0.00632 1.81109 D1 0.64577 -0.00180 0.00000 0.00000 0.00000 0.64577 D2 2.54754 -0.00053 0.00000 0.00806 0.00807 2.55560 D3 2.54753 -0.00053 0.00000 0.00806 0.00806 2.55560 D4 -1.83389 0.00073 0.00000 0.01612 0.01613 -1.81776 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.007417 0.001800 NO RMS Displacement 0.004404 0.001200 NO Predicted change in Energy=-8.675928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.032274 -0.256729 -0.069367 2 7 0 0.033985 0.037651 0.901960 3 7 0 1.462619 -0.037650 1.265548 4 1 0 1.985152 0.256728 0.444070 5 1 0 -0.399938 -0.725780 1.416581 6 1 0 1.597745 0.725779 1.924994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017116 0.000000 3 N 2.016110 1.476096 0.000000 4 H 2.144123 2.016112 1.017116 0.000000 5 H 1.601008 1.017817 1.991344 2.756765 0.000000 6 H 2.756766 1.991347 1.017817 1.601009 2.521159 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.4626047 24.3263290 22.8890772 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0256390134 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.11D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000636 -0.002062 -0.002495 Rot= 1.000000 0.000136 0.000000 -0.000533 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908618302 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000154620 0.001159682 -0.000362599 2 7 -0.000179523 -0.001610946 0.000355632 3 7 -0.000012406 0.001610967 0.000398381 4 1 0.000037685 -0.001159916 -0.000392163 5 1 0.000001133 -0.000000146 0.000000689 6 1 -0.000001508 0.000000360 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001610967 RMS 0.000687540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001247591 RMS 0.000433225 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 38 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.66D-06 DEPred=-8.68D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 8.4853D-01 6.5718D-02 Trust test= 9.98D-01 RLast= 2.19D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45186 R2 0.00381 0.30353 R3 0.00185 0.00851 0.44509 R4 0.00633 0.00381 0.00184 0.45186 R5 0.00184 0.00850 -0.00044 0.00184 0.44508 A1 -0.00474 0.04584 0.00180 -0.00475 0.00180 A2 0.00250 -0.03157 0.00903 0.00250 0.00903 A3 0.01143 0.05643 0.01179 0.01143 0.01179 A4 -0.00474 0.04584 0.00180 -0.00475 0.00180 A5 0.01143 0.05643 0.01179 0.01143 0.01179 A6 0.00250 -0.03157 0.00904 0.00250 0.00904 D1 -0.01026 -0.03337 -0.00306 -0.01026 -0.00305 D2 -0.00033 -0.00299 -0.00054 -0.00033 -0.00054 D3 -0.00033 -0.00299 -0.00054 -0.00033 -0.00054 D4 0.00960 0.02740 0.00197 0.00960 0.00197 A1 A2 A3 A4 A5 A1 0.17022 A2 -0.01512 0.12361 A3 -0.01061 -0.03675 0.17324 A4 0.01022 -0.01512 -0.01061 0.17022 A5 -0.01062 -0.03675 0.01324 -0.01062 0.17325 A6 -0.01511 -0.03639 -0.03675 -0.01511 -0.03676 D1 -0.00292 -0.00571 -0.02036 -0.00293 -0.02036 D2 0.00206 -0.00089 -0.00013 0.00206 -0.00013 D3 0.00207 -0.00089 -0.00014 0.00207 -0.00014 D4 0.00705 0.00393 0.02009 0.00705 0.02010 A6 D1 D2 D3 D4 A6 0.12360 D1 -0.00572 0.02173 D2 -0.00089 -0.00096 0.00254 D3 -0.00089 -0.00096 0.00024 0.00254 D4 0.00394 -0.02135 0.00144 0.00143 0.02652 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03267 0.06447 0.13212 0.16000 0.16000 Eigenvalues --- 0.20227 0.37459 0.44553 0.44553 0.44607 Eigenvalues --- 0.465081000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.26651765D-02 Quartic linear search produced a step of 0.00029. Iteration 1 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92207 0.00000 0.00000 0.00000 0.00000 1.92207 R2 2.78942 0.00000 0.00000 0.00002 0.00002 2.78943 R3 1.92339 0.00000 0.00000 0.00000 0.00000 1.92340 R4 1.92207 0.00000 0.00000 0.00000 0.00000 1.92207 R5 1.92339 0.00000 0.00000 0.00000 0.00000 1.92340 A1 1.85825 0.00017 0.00000 -0.00001 -0.00001 1.85824 A2 1.81109 0.00049 0.00000 0.00001 0.00001 1.81110 A3 1.82328 0.00018 0.00000 -0.00001 -0.00001 1.82327 A4 1.85826 0.00017 0.00000 -0.00001 -0.00001 1.85824 A5 1.82329 0.00018 0.00000 -0.00001 -0.00001 1.82327 A6 1.81109 0.00049 0.00000 0.00001 0.00001 1.81110 D1 0.64577 -0.00125 0.00000 0.00000 0.00000 0.64577 D2 2.55560 -0.00056 0.00000 -0.00000 -0.00000 2.55560 D3 2.55560 -0.00056 0.00000 -0.00000 -0.00000 2.55560 D4 -1.81776 0.00012 0.00000 -0.00001 -0.00000 -1.81776 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.903467D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4761 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0178 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0178 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.47 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 103.7678 -DE/DX = 0.0005 ! ! A3 A(3,2,5) 104.4665 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 106.4702 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 104.4667 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 103.7679 -DE/DX = 0.0005 ! ! D1 D(1,2,3,4) 36.9999 -DE/DX = -0.0012 ! ! D2 D(1,2,3,6) 146.4251 -DE/DX = -0.0006 ! ! D3 D(5,2,3,4) 146.4249 -DE/DX = -0.0006 ! ! D4 D(5,2,3,6) -104.1499 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239446 RMS(Int)= 0.00301502 Iteration 2 RMS(Cart)= 0.00001351 RMS(Int)= 0.00301500 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00301500 Iteration 1 RMS(Cart)= 0.00107136 RMS(Int)= 0.00135070 Iteration 2 RMS(Cart)= 0.00048000 RMS(Int)= 0.00150859 Iteration 3 RMS(Cart)= 0.00021521 RMS(Int)= 0.00166469 Iteration 4 RMS(Cart)= 0.00009652 RMS(Int)= 0.00174708 Iteration 5 RMS(Cart)= 0.00004330 RMS(Int)= 0.00178612 Iteration 6 RMS(Cart)= 0.00001942 RMS(Int)= 0.00180402 Iteration 7 RMS(Cart)= 0.00000871 RMS(Int)= 0.00181212 Iteration 8 RMS(Cart)= 0.00000391 RMS(Int)= 0.00181578 Iteration 9 RMS(Cart)= 0.00000175 RMS(Int)= 0.00181742 Iteration 10 RMS(Cart)= 0.00000079 RMS(Int)= 0.00181815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.031776 -0.261274 -0.067713 2 7 0 0.034272 0.040375 0.901398 3 7 0 1.462635 -0.040373 1.264918 4 1 0 1.983924 0.261273 0.445284 5 1 0 -0.399974 -0.723102 1.415679 6 1 0 1.598207 0.723101 1.924219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017119 0.000000 3 N 2.014440 1.476106 0.000000 4 H 2.144590 2.014442 1.017119 0.000000 5 H 1.596655 1.017817 1.989513 2.755654 0.000000 6 H 2.755655 1.989515 1.017817 1.596656 2.518500 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.4006566 24.3328196 22.9136275 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0340986171 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.08D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000194 0.003458 -0.000750 Rot= 1.000000 -0.000227 0.000000 0.000893 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908571183 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000232605 0.001466192 -0.000762027 2 7 -0.000530164 -0.002384665 0.000104165 3 7 0.000415838 0.002384745 0.000345136 4 1 0.000160099 -0.001466486 -0.000780316 5 1 -0.000247358 0.000175694 0.000518965 6 1 -0.000031020 -0.000175480 0.000574077 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384745 RMS 0.001006918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001735442 RMS 0.000664690 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 39 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45186 R2 0.00381 0.30353 R3 0.00185 0.00851 0.44509 R4 0.00633 0.00381 0.00184 0.45186 R5 0.00184 0.00850 -0.00044 0.00184 0.44508 A1 -0.00474 0.04584 0.00180 -0.00475 0.00180 A2 0.00250 -0.03157 0.00903 0.00250 0.00903 A3 0.01143 0.05643 0.01179 0.01143 0.01179 A4 -0.00474 0.04584 0.00180 -0.00475 0.00180 A5 0.01143 0.05643 0.01179 0.01143 0.01179 A6 0.00250 -0.03157 0.00904 0.00250 0.00904 D1 -0.01026 -0.03337 -0.00306 -0.01026 -0.00305 D2 -0.00033 -0.00299 -0.00054 -0.00033 -0.00054 D3 -0.00033 -0.00299 -0.00054 -0.00033 -0.00054 D4 0.00960 0.02740 0.00197 0.00960 0.00197 A1 A2 A3 A4 A5 A1 0.17022 A2 -0.01512 0.12361 A3 -0.01061 -0.03675 0.17324 A4 0.01022 -0.01512 -0.01061 0.17022 A5 -0.01062 -0.03675 0.01324 -0.01062 0.17325 A6 -0.01511 -0.03639 -0.03675 -0.01511 -0.03676 D1 -0.00292 -0.00571 -0.02036 -0.00293 -0.02036 D2 0.00206 -0.00089 -0.00013 0.00206 -0.00013 D3 0.00207 -0.00089 -0.00014 0.00207 -0.00014 D4 0.00705 0.00393 0.02009 0.00705 0.02010 A6 D1 D2 D3 D4 A6 0.12360 D1 -0.00572 0.02173 D2 -0.00089 -0.00096 0.00254 D3 -0.00089 -0.00096 0.00024 0.00254 D4 0.00394 -0.02135 0.00144 0.00143 0.02652 ITU= 0 Eigenvalues --- 0.03274 0.06494 0.13199 0.16000 0.16000 Eigenvalues --- 0.20227 0.37446 0.44553 0.44553 0.44609 Eigenvalues --- 0.465091000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.74817628D-05 EMin= 3.27399266D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00441536 RMS(Int)= 0.00002112 Iteration 2 RMS(Cart)= 0.00001771 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92208 0.00028 0.00000 0.00011 0.00011 1.92219 R2 2.78944 0.00052 0.00000 0.00076 0.00076 2.79020 R3 1.92340 0.00024 0.00000 0.00009 0.00009 1.92349 R4 1.92208 0.00028 0.00000 0.00011 0.00011 1.92219 R5 1.92340 0.00024 0.00000 0.00009 0.00009 1.92349 A1 1.85590 0.00023 0.00000 0.00067 0.00067 1.85657 A2 1.80417 0.00088 0.00000 0.00635 0.00634 1.81052 A3 1.82077 0.00044 0.00000 0.00205 0.00205 1.82282 A4 1.85590 0.00023 0.00000 0.00067 0.00067 1.85658 A5 1.82077 0.00044 0.00000 0.00205 0.00205 1.82282 A6 1.80417 0.00088 0.00000 0.00635 0.00634 1.81052 D1 0.66322 -0.00174 0.00000 0.00000 0.00000 0.66322 D2 2.56350 -0.00050 0.00000 0.00809 0.00809 2.57159 D3 2.56350 -0.00050 0.00000 0.00809 0.00809 2.57159 D4 -1.81941 0.00073 0.00000 0.01618 0.01618 -1.80322 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.007389 0.001800 NO RMS Displacement 0.004416 0.001200 NO Predicted change in Energy=-8.727059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.031582 -0.263499 -0.069634 2 7 0 0.034494 0.038745 0.899351 3 7 0 1.463419 -0.038743 1.263014 4 1 0 1.984672 0.263498 0.443504 5 1 0 -0.401277 -0.719991 1.419421 6 1 0 1.597563 0.719991 1.928129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017177 0.000000 3 N 2.015315 1.476510 0.000000 4 H 2.146233 2.015317 1.017178 0.000000 5 H 1.600733 1.017865 1.991394 2.759060 0.000000 6 H 2.759062 1.991397 1.017865 1.600734 2.515490 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.3928289 24.3278331 22.8789376 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0213199625 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.11D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000635 -0.002085 -0.002489 Rot= 1.000000 0.000137 0.000000 -0.000539 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908579897 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000150567 0.001098037 -0.000353311 2 7 -0.000174716 -0.001522892 0.000346520 3 7 -0.000012265 0.001522911 0.000388056 4 1 0.000036792 -0.001098291 -0.000382113 5 1 0.000001075 -0.000000032 0.000000747 6 1 -0.000001453 0.000000268 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522911 RMS 0.000651775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001184565 RMS 0.000411512 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 39 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.71D-06 DEPred=-8.73D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 8.4853D-01 6.5952D-02 Trust test= 9.99D-01 RLast= 2.20D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45185 R2 0.00378 0.30344 R3 0.00185 0.00850 0.44510 R4 0.00632 0.00378 0.00184 0.45185 R5 0.00184 0.00849 -0.00043 0.00184 0.44509 A1 -0.00474 0.04584 0.00180 -0.00475 0.00180 A2 0.00250 -0.03159 0.00904 0.00250 0.00905 A3 0.01144 0.05643 0.01180 0.01144 0.01180 A4 -0.00474 0.04584 0.00180 -0.00475 0.00180 A5 0.01144 0.05643 0.01180 0.01144 0.01180 A6 0.00250 -0.03159 0.00905 0.00250 0.00905 D1 -0.01028 -0.03338 -0.00309 -0.01028 -0.00309 D2 -0.00034 -0.00302 -0.00055 -0.00034 -0.00056 D3 -0.00035 -0.00302 -0.00055 -0.00035 -0.00055 D4 0.00959 0.02735 0.00198 0.00959 0.00198 A1 A2 A3 A4 A5 A1 0.17022 A2 -0.01511 0.12363 A3 -0.01061 -0.03673 0.17326 A4 0.01022 -0.01512 -0.01061 0.17022 A5 -0.01061 -0.03673 0.01326 -0.01061 0.17327 A6 -0.01511 -0.03637 -0.03673 -0.01511 -0.03674 D1 -0.00293 -0.00577 -0.02041 -0.00294 -0.02041 D2 0.00205 -0.00091 -0.00014 0.00205 -0.00014 D3 0.00206 -0.00091 -0.00015 0.00206 -0.00015 D4 0.00705 0.00395 0.02012 0.00705 0.02012 A6 D1 D2 D3 D4 A6 0.12363 D1 -0.00577 0.02184 D2 -0.00091 -0.00094 0.00253 D3 -0.00091 -0.00094 0.00023 0.00253 D4 0.00396 -0.02142 0.00141 0.00141 0.02653 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03269 0.06462 0.13205 0.16000 0.16000 Eigenvalues --- 0.20225 0.37451 0.44553 0.44553 0.44609 Eigenvalues --- 0.465061000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.26876395D-02 Quartic linear search produced a step of 0.00047. Iteration 1 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 R2 2.79020 0.00000 0.00000 0.00002 0.00002 2.79021 R3 1.92349 -0.00000 0.00000 0.00000 0.00000 1.92349 R4 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 R5 1.92349 -0.00000 0.00000 0.00000 0.00000 1.92349 A1 1.85657 0.00016 0.00000 -0.00001 -0.00001 1.85656 A2 1.81052 0.00047 0.00000 0.00001 0.00001 1.81052 A3 1.82282 0.00017 0.00000 -0.00001 -0.00001 1.82280 A4 1.85658 0.00016 0.00000 -0.00001 -0.00001 1.85656 A5 1.82282 0.00017 0.00000 -0.00001 -0.00001 1.82281 A6 1.81052 0.00047 0.00000 0.00001 0.00001 1.81053 D1 0.66322 -0.00118 0.00000 0.00000 0.00000 0.66322 D2 2.57159 -0.00054 0.00000 -0.00000 0.00000 2.57160 D3 2.57159 -0.00054 0.00000 -0.00000 0.00000 2.57159 D4 -1.80322 0.00011 0.00001 -0.00001 0.00000 -1.80322 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.835237D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0172 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4765 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0179 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0172 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0179 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.3738 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 103.7349 -DE/DX = 0.0005 ! ! A3 A(3,2,5) 104.4397 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 106.374 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 104.4399 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 103.735 -DE/DX = 0.0005 ! ! D1 D(1,2,3,4) 37.9999 -DE/DX = -0.0012 ! ! D2 D(1,2,3,6) 147.3415 -DE/DX = -0.0005 ! ! D3 D(5,2,3,4) 147.3413 -DE/DX = -0.0005 ! ! D4 D(5,2,3,6) -103.3171 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239451 RMS(Int)= 0.00301658 Iteration 2 RMS(Cart)= 0.00001343 RMS(Int)= 0.00301655 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00301655 Iteration 1 RMS(Cart)= 0.00107252 RMS(Int)= 0.00135277 Iteration 2 RMS(Cart)= 0.00048102 RMS(Int)= 0.00151093 Iteration 3 RMS(Cart)= 0.00021589 RMS(Int)= 0.00166748 Iteration 4 RMS(Cart)= 0.00009692 RMS(Int)= 0.00175019 Iteration 5 RMS(Cart)= 0.00004352 RMS(Int)= 0.00178943 Iteration 6 RMS(Cart)= 0.00001954 RMS(Int)= 0.00180744 Iteration 7 RMS(Cart)= 0.00000878 RMS(Int)= 0.00181561 Iteration 8 RMS(Cart)= 0.00000394 RMS(Int)= 0.00181929 Iteration 9 RMS(Cart)= 0.00000177 RMS(Int)= 0.00182094 Iteration 10 RMS(Cart)= 0.00000079 RMS(Int)= 0.00182169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.031133 -0.268039 -0.067942 2 7 0 0.034792 0.041465 0.898762 3 7 0 1.463439 -0.041463 1.262353 4 1 0 1.983469 0.268038 0.444775 5 1 0 -0.401293 -0.717314 1.418505 6 1 0 1.598016 0.717313 1.927332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017180 0.000000 3 N 2.013646 1.476519 0.000000 4 H 2.146830 2.013648 1.017180 0.000000 5 H 1.596369 1.017865 1.989569 2.757926 0.000000 6 H 2.757927 1.989572 1.017865 1.596370 2.512826 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.3320369 24.3340047 22.9036683 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0297705487 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.08D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000204 0.003456 -0.000787 Rot= 1.000000 -0.000227 0.000000 0.000893 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908534670 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000229557 0.001405083 -0.000756849 2 7 -0.000520970 -0.002302133 0.000099852 3 7 0.000409847 0.002302207 0.000336927 4 1 0.000160272 -0.001405387 -0.000774350 5 1 -0.000246514 0.000180744 0.000519935 6 1 -0.000032193 -0.000180515 0.000574485 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302207 RMS 0.000974408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001676468 RMS 0.000646208 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 40 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45185 R2 0.00378 0.30344 R3 0.00185 0.00850 0.44510 R4 0.00632 0.00378 0.00184 0.45185 R5 0.00184 0.00849 -0.00043 0.00184 0.44509 A1 -0.00474 0.04584 0.00180 -0.00475 0.00180 A2 0.00250 -0.03159 0.00904 0.00250 0.00905 A3 0.01144 0.05643 0.01180 0.01144 0.01180 A4 -0.00474 0.04584 0.00180 -0.00475 0.00180 A5 0.01144 0.05643 0.01180 0.01144 0.01180 A6 0.00250 -0.03159 0.00905 0.00250 0.00905 D1 -0.01028 -0.03338 -0.00309 -0.01028 -0.00309 D2 -0.00034 -0.00302 -0.00055 -0.00034 -0.00056 D3 -0.00035 -0.00302 -0.00055 -0.00035 -0.00055 D4 0.00959 0.02735 0.00198 0.00959 0.00198 A1 A2 A3 A4 A5 A1 0.17022 A2 -0.01511 0.12363 A3 -0.01061 -0.03673 0.17326 A4 0.01022 -0.01512 -0.01061 0.17022 A5 -0.01061 -0.03673 0.01326 -0.01061 0.17327 A6 -0.01511 -0.03637 -0.03673 -0.01511 -0.03674 D1 -0.00293 -0.00577 -0.02041 -0.00294 -0.02041 D2 0.00205 -0.00091 -0.00014 0.00205 -0.00014 D3 0.00206 -0.00091 -0.00015 0.00206 -0.00015 D4 0.00705 0.00395 0.02012 0.00705 0.02012 A6 D1 D2 D3 D4 A6 0.12363 D1 -0.00577 0.02184 D2 -0.00091 -0.00094 0.00253 D3 -0.00091 -0.00094 0.00023 0.00253 D4 0.00396 -0.02142 0.00141 0.00141 0.02653 ITU= 0 Eigenvalues --- 0.03276 0.06509 0.13192 0.16000 0.16000 Eigenvalues --- 0.20225 0.37437 0.44553 0.44553 0.44611 Eigenvalues --- 0.465071000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.75820730D-05 EMin= 3.27621865D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00442751 RMS(Int)= 0.00002126 Iteration 2 RMS(Cart)= 0.00001786 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92219 0.00028 0.00000 0.00011 0.00011 1.92230 R2 2.79022 0.00051 0.00000 0.00074 0.00074 2.79096 R3 1.92349 0.00024 0.00000 0.00009 0.00009 1.92358 R4 1.92219 0.00028 0.00000 0.00011 0.00011 1.92230 R5 1.92349 0.00024 0.00000 0.00009 0.00009 1.92358 A1 1.85423 0.00022 0.00000 0.00069 0.00069 1.85492 A2 1.80358 0.00086 0.00000 0.00638 0.00637 1.80996 A3 1.82031 0.00043 0.00000 0.00206 0.00205 1.82236 A4 1.85423 0.00022 0.00000 0.00069 0.00069 1.85492 A5 1.82031 0.00043 0.00000 0.00206 0.00205 1.82237 A6 1.80358 0.00086 0.00000 0.00638 0.00637 1.80996 D1 0.68068 -0.00168 0.00000 0.00000 0.00000 0.68068 D2 2.57950 -0.00048 0.00000 0.00812 0.00812 2.58762 D3 2.57950 -0.00048 0.00000 0.00812 0.00812 2.58762 D4 -1.80486 0.00072 0.00000 0.01623 0.01624 -1.78862 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.007359 0.001800 NO RMS Displacement 0.004428 0.001200 NO Predicted change in Energy=-8.777800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.030931 -0.270282 -0.069854 2 7 0 0.035016 0.039818 0.896720 3 7 0 1.464218 -0.039816 1.260453 4 1 0 1.984205 0.270281 0.443000 5 1 0 -0.402579 -0.714162 1.422239 6 1 0 1.597360 0.714162 1.931227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017239 0.000000 3 N 2.014523 1.476910 0.000000 4 H 2.148488 2.014525 1.017239 0.000000 5 H 1.600467 1.017913 1.991445 2.761300 0.000000 6 H 2.761301 1.991447 1.017913 1.600468 2.509768 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.3240885 24.3293925 22.8691914 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0171475494 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.11D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000633 -0.002108 -0.002483 Rot= 1.000000 0.000139 0.000000 -0.000545 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908543436 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000146223 0.001037804 -0.000343432 2 7 -0.000169583 -0.001437108 0.000336831 3 7 -0.000012131 0.001437127 0.000377065 4 1 0.000035868 -0.001038076 -0.000371410 5 1 0.000001016 0.000000086 0.000000802 6 1 -0.000001393 0.000000167 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437127 RMS 0.000616818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001122810 RMS 0.000390218 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 40 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.77D-06 DEPred=-8.78D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 8.4853D-01 6.6188D-02 Trust test= 9.99D-01 RLast= 2.21D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45184 R2 0.00375 0.30335 R3 0.00185 0.00849 0.44510 R4 0.00631 0.00375 0.00184 0.45184 R5 0.00185 0.00848 -0.00042 0.00184 0.44510 A1 -0.00474 0.04583 0.00180 -0.00475 0.00180 A2 0.00250 -0.03161 0.00906 0.00250 0.00906 A3 0.01144 0.05643 0.01181 0.01144 0.01182 A4 -0.00474 0.04583 0.00180 -0.00475 0.00180 A5 0.01144 0.05643 0.01181 0.01145 0.01182 A6 0.00250 -0.03161 0.00906 0.00251 0.00907 D1 -0.01030 -0.03339 -0.00312 -0.01030 -0.00312 D2 -0.00036 -0.00304 -0.00057 -0.00036 -0.00057 D3 -0.00036 -0.00304 -0.00056 -0.00036 -0.00056 D4 0.00958 0.02730 0.00200 0.00958 0.00199 A1 A2 A3 A4 A5 A1 0.17022 A2 -0.01511 0.12366 A3 -0.01061 -0.03670 0.17328 A4 0.01022 -0.01511 -0.01061 0.17022 A5 -0.01061 -0.03671 0.01329 -0.01061 0.17329 A6 -0.01510 -0.03635 -0.03671 -0.01511 -0.03671 D1 -0.00294 -0.00583 -0.02046 -0.00294 -0.02046 D2 0.00205 -0.00093 -0.00015 0.00205 -0.00016 D3 0.00206 -0.00093 -0.00016 0.00206 -0.00016 D4 0.00705 0.00397 0.02014 0.00705 0.02015 A6 D1 D2 D3 D4 A6 0.12365 D1 -0.00583 0.02195 D2 -0.00093 -0.00092 0.00253 D3 -0.00093 -0.00091 0.00023 0.00253 D4 0.00398 -0.02148 0.00138 0.00138 0.02654 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03270 0.06476 0.13199 0.16000 0.16000 Eigenvalues --- 0.20223 0.37442 0.44553 0.44553 0.44611 Eigenvalues --- 0.465051000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.27040708D-02 Quartic linear search produced a step of 0.00064. Iteration 1 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92230 0.00000 0.00000 0.00000 0.00000 1.92230 R2 2.79096 0.00000 0.00000 0.00001 0.00001 2.79097 R3 1.92358 -0.00000 0.00000 -0.00000 -0.00000 1.92358 R4 1.92230 0.00000 0.00000 0.00000 0.00000 1.92230 R5 1.92358 -0.00000 0.00000 -0.00000 -0.00000 1.92358 A1 1.85492 0.00015 0.00000 -0.00001 -0.00001 1.85490 A2 1.80996 0.00045 0.00000 0.00001 0.00001 1.80997 A3 1.82236 0.00016 0.00000 -0.00001 -0.00001 1.82235 A4 1.85492 0.00015 0.00000 -0.00001 -0.00001 1.85491 A5 1.82237 0.00016 0.00000 -0.00001 -0.00001 1.82236 A6 1.80996 0.00045 0.00000 0.00001 0.00001 1.80997 D1 0.68068 -0.00112 0.00000 0.00000 0.00000 0.68068 D2 2.58762 -0.00051 0.00001 -0.00000 0.00000 2.58763 D3 2.58762 -0.00051 0.00001 -0.00000 0.00000 2.58762 D4 -1.78862 0.00011 0.00001 -0.00001 0.00000 -1.78861 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.766014D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0172 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4769 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0179 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0172 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0179 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.2789 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 103.7028 -DE/DX = 0.0004 ! ! A3 A(3,2,5) 104.4138 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 106.279 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 104.414 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 103.7029 -DE/DX = 0.0004 ! ! D1 D(1,2,3,4) 38.9999 -DE/DX = -0.0011 ! ! D2 D(1,2,3,6) 148.26 -DE/DX = -0.0005 ! ! D3 D(5,2,3,4) 148.2597 -DE/DX = -0.0005 ! ! D4 D(5,2,3,6) -102.4802 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239465 RMS(Int)= 0.00301809 Iteration 2 RMS(Cart)= 0.00001335 RMS(Int)= 0.00301807 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00301807 Iteration 1 RMS(Cart)= 0.00107369 RMS(Int)= 0.00135480 Iteration 2 RMS(Cart)= 0.00048202 RMS(Int)= 0.00151322 Iteration 3 RMS(Cart)= 0.00021655 RMS(Int)= 0.00167020 Iteration 4 RMS(Cart)= 0.00009732 RMS(Int)= 0.00175324 Iteration 5 RMS(Cart)= 0.00004374 RMS(Int)= 0.00179267 Iteration 6 RMS(Cart)= 0.00001966 RMS(Int)= 0.00181079 Iteration 7 RMS(Cart)= 0.00000884 RMS(Int)= 0.00181901 Iteration 8 RMS(Cart)= 0.00000397 RMS(Int)= 0.00182272 Iteration 9 RMS(Cart)= 0.00000179 RMS(Int)= 0.00182439 Iteration 10 RMS(Cart)= 0.00000080 RMS(Int)= 0.00182514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.030531 -0.274815 -0.068124 2 7 0 0.035325 0.042534 0.896102 3 7 0 1.464242 -0.042533 1.259763 4 1 0 1.983027 0.274814 0.444328 5 1 0 -0.402577 -0.711486 1.421309 6 1 0 1.597803 0.711485 1.930408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017242 0.000000 3 N 2.012856 1.476918 0.000000 4 H 2.149213 2.012858 1.017242 0.000000 5 H 1.596092 1.017913 1.989625 2.760142 0.000000 6 H 2.760143 1.989628 1.017913 1.596093 2.507099 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.2644219 24.3352489 22.8941013 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0255893816 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.09D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000213 0.003454 -0.000823 Rot= 1.000000 -0.000227 0.000000 0.000892 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908500063 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000226123 0.001345432 -0.000751054 2 7 -0.000511553 -0.002221997 0.000095000 3 7 0.000403917 0.002222061 0.000328134 4 1 0.000160489 -0.001345739 -0.000767660 5 1 -0.000245657 0.000185780 0.000520793 6 1 -0.000033318 -0.000185538 0.000574788 ------------------------------------------------------------------- Cartesian Forces: Max 0.002222061 RMS 0.000942804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001618856 RMS 0.000628245 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 41 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45184 R2 0.00375 0.30335 R3 0.00185 0.00849 0.44510 R4 0.00631 0.00375 0.00184 0.45184 R5 0.00185 0.00848 -0.00042 0.00184 0.44510 A1 -0.00474 0.04583 0.00180 -0.00475 0.00180 A2 0.00250 -0.03161 0.00906 0.00250 0.00906 A3 0.01144 0.05643 0.01181 0.01144 0.01182 A4 -0.00474 0.04583 0.00180 -0.00475 0.00180 A5 0.01144 0.05643 0.01181 0.01145 0.01182 A6 0.00250 -0.03161 0.00906 0.00251 0.00907 D1 -0.01030 -0.03339 -0.00312 -0.01030 -0.00312 D2 -0.00036 -0.00304 -0.00057 -0.00036 -0.00057 D3 -0.00036 -0.00304 -0.00056 -0.00036 -0.00056 D4 0.00958 0.02730 0.00200 0.00958 0.00199 A1 A2 A3 A4 A5 A1 0.17022 A2 -0.01511 0.12366 A3 -0.01061 -0.03670 0.17328 A4 0.01022 -0.01511 -0.01061 0.17022 A5 -0.01061 -0.03671 0.01329 -0.01061 0.17329 A6 -0.01510 -0.03635 -0.03671 -0.01511 -0.03671 D1 -0.00294 -0.00583 -0.02046 -0.00294 -0.02046 D2 0.00205 -0.00093 -0.00015 0.00205 -0.00016 D3 0.00206 -0.00093 -0.00016 0.00206 -0.00016 D4 0.00705 0.00397 0.02014 0.00705 0.02015 A6 D1 D2 D3 D4 A6 0.12365 D1 -0.00583 0.02195 D2 -0.00093 -0.00092 0.00253 D3 -0.00093 -0.00091 0.00023 0.00253 D4 0.00398 -0.02148 0.00138 0.00138 0.02654 ITU= 0 Eigenvalues --- 0.03278 0.06523 0.13185 0.16000 0.16000 Eigenvalues --- 0.20223 0.37429 0.44553 0.44553 0.44612 Eigenvalues --- 0.465061000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.76817158D-05 EMin= 3.27784158D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00443977 RMS(Int)= 0.00002141 Iteration 2 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92231 0.00028 0.00000 0.00011 0.00011 1.92242 R2 2.79097 0.00051 0.00000 0.00072 0.00072 2.79169 R3 1.92358 0.00024 0.00000 0.00009 0.00009 1.92366 R4 1.92231 0.00028 0.00000 0.00011 0.00011 1.92242 R5 1.92358 0.00024 0.00000 0.00009 0.00009 1.92366 A1 1.85257 0.00021 0.00000 0.00071 0.00071 1.85328 A2 1.80301 0.00084 0.00000 0.00641 0.00640 1.80941 A3 1.81987 0.00042 0.00000 0.00206 0.00206 1.82193 A4 1.85258 0.00021 0.00000 0.00071 0.00071 1.85329 A5 1.81987 0.00042 0.00000 0.00206 0.00206 1.82193 A6 1.80301 0.00084 0.00000 0.00641 0.00640 1.80941 D1 0.69813 -0.00162 0.00000 0.00000 0.00000 0.69813 D2 2.59554 -0.00045 0.00000 0.00814 0.00815 2.60369 D3 2.59554 -0.00045 0.00000 0.00814 0.00815 2.60369 D4 -1.79023 0.00072 0.00000 0.01629 0.01629 -1.77394 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.007329 0.001800 NO RMS Displacement 0.004440 0.001200 NO Predicted change in Energy=-8.828200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.030323 -0.277077 -0.070026 2 7 0 0.035551 0.040870 0.894066 3 7 0 1.465017 -0.040868 1.257867 4 1 0 1.983753 0.277076 0.442558 5 1 0 -0.403846 -0.708294 1.425034 6 1 0 1.597137 0.708294 1.934286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017302 0.000000 3 N 2.013737 1.477297 0.000000 4 H 2.150890 2.013738 1.017302 0.000000 5 H 1.600209 1.017960 1.991495 2.763483 0.000000 6 H 2.763485 1.991498 1.017960 1.600211 2.503995 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.2564519 24.3310023 22.8598339 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0131212414 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.12D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000632 -0.002131 -0.002477 Rot= 1.000000 0.000140 0.000000 -0.000551 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908508880 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000141623 0.000979092 -0.000333027 2 7 -0.000164165 -0.001353726 0.000326630 3 7 -0.000012001 0.001353747 0.000365482 4 1 0.000034916 -0.000979375 -0.000360124 5 1 0.000000956 0.000000207 0.000000853 6 1 -0.000001329 0.000000056 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353747 RMS 0.000582725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001062435 RMS 0.000369384 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 41 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.82D-06 DEPred=-8.83D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 8.4853D-01 6.6427D-02 Trust test= 9.99D-01 RLast= 2.21D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45183 R2 0.00372 0.30327 R3 0.00185 0.00848 0.44512 R4 0.00630 0.00372 0.00185 0.45183 R5 0.00185 0.00848 -0.00041 0.00185 0.44511 A1 -0.00475 0.04582 0.00180 -0.00475 0.00180 A2 0.00250 -0.03163 0.00907 0.00251 0.00908 A3 0.01145 0.05642 0.01183 0.01145 0.01183 A4 -0.00474 0.04582 0.00180 -0.00475 0.00180 A5 0.01145 0.05642 0.01183 0.01145 0.01183 A6 0.00250 -0.03163 0.00908 0.00251 0.00909 D1 -0.01032 -0.03339 -0.00316 -0.01032 -0.00316 D2 -0.00037 -0.00307 -0.00058 -0.00037 -0.00058 D3 -0.00037 -0.00307 -0.00057 -0.00037 -0.00057 D4 0.00957 0.02725 0.00201 0.00957 0.00201 A1 A2 A3 A4 A5 A1 0.17022 A2 -0.01511 0.12368 A3 -0.01061 -0.03668 0.17330 A4 0.01022 -0.01512 -0.01061 0.17022 A5 -0.01061 -0.03668 0.01330 -0.01061 0.17331 A6 -0.01511 -0.03632 -0.03668 -0.01511 -0.03669 D1 -0.00294 -0.00589 -0.02051 -0.00295 -0.02051 D2 0.00205 -0.00095 -0.00017 0.00205 -0.00017 D3 0.00206 -0.00095 -0.00017 0.00206 -0.00017 D4 0.00705 0.00399 0.02017 0.00705 0.02017 A6 D1 D2 D3 D4 A6 0.12367 D1 -0.00589 0.02206 D2 -0.00095 -0.00089 0.00253 D3 -0.00095 -0.00089 0.00023 0.00253 D4 0.00399 -0.02155 0.00135 0.00135 0.02654 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03271 0.06490 0.13193 0.16000 0.16000 Eigenvalues --- 0.20220 0.37434 0.44553 0.44553 0.44612 Eigenvalues --- 0.465041000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.27144806D-02 Quartic linear search produced a step of 0.00081. Iteration 1 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92242 0.00000 0.00000 0.00000 0.00000 1.92242 R2 2.79169 0.00000 0.00000 0.00001 0.00001 2.79170 R3 1.92366 -0.00000 0.00000 -0.00000 -0.00000 1.92366 R4 1.92242 0.00000 0.00000 0.00000 0.00000 1.92242 R5 1.92366 -0.00000 0.00000 -0.00000 -0.00000 1.92366 A1 1.85328 0.00014 0.00000 -0.00001 -0.00001 1.85327 A2 1.80941 0.00042 0.00001 0.00001 0.00001 1.80942 A3 1.82193 0.00015 0.00000 -0.00001 -0.00001 1.82192 A4 1.85329 0.00014 0.00000 -0.00001 -0.00001 1.85328 A5 1.82193 0.00015 0.00000 -0.00001 -0.00001 1.82192 A6 1.80941 0.00042 0.00001 0.00001 0.00001 1.80942 D1 0.69813 -0.00106 0.00000 0.00000 0.00000 0.69813 D2 2.60369 -0.00048 0.00001 -0.00000 0.00000 2.60370 D3 2.60369 -0.00048 0.00001 -0.00000 0.00000 2.60369 D4 -1.77394 0.00010 0.00001 -0.00001 0.00001 -1.77393 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.695940D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0173 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4773 -DE/DX = 0.0 ! ! R3 R(2,5) 1.018 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0173 -DE/DX = 0.0 ! ! R5 R(3,6) 1.018 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.1853 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 103.6715 -DE/DX = 0.0004 ! ! A3 A(3,2,5) 104.3888 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 106.1854 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 104.389 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 103.6716 -DE/DX = 0.0004 ! ! D1 D(1,2,3,4) 39.9999 -DE/DX = -0.0011 ! ! D2 D(1,2,3,6) 149.1805 -DE/DX = -0.0005 ! ! D3 D(5,2,3,4) 149.1802 -DE/DX = -0.0005 ! ! D4 D(5,2,3,6) -101.6392 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239488 RMS(Int)= 0.00301957 Iteration 2 RMS(Cart)= 0.00001327 RMS(Int)= 0.00301955 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00301955 Iteration 1 RMS(Cart)= 0.00107487 RMS(Int)= 0.00135677 Iteration 2 RMS(Cart)= 0.00048303 RMS(Int)= 0.00151545 Iteration 3 RMS(Cart)= 0.00021721 RMS(Int)= 0.00167286 Iteration 4 RMS(Cart)= 0.00009771 RMS(Int)= 0.00175621 Iteration 5 RMS(Cart)= 0.00004396 RMS(Int)= 0.00179583 Iteration 6 RMS(Cart)= 0.00001978 RMS(Int)= 0.00181405 Iteration 7 RMS(Cart)= 0.00000890 RMS(Int)= 0.00182233 Iteration 8 RMS(Cart)= 0.00000400 RMS(Int)= 0.00182607 Iteration 9 RMS(Cart)= 0.00000180 RMS(Int)= 0.00182775 Iteration 10 RMS(Cart)= 0.00000081 RMS(Int)= 0.00182851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029971 -0.281603 -0.068259 2 7 0 0.035871 0.043582 0.893421 3 7 0 1.465045 -0.043581 1.257147 4 1 0 1.982599 0.281602 0.443942 5 1 0 -0.403824 -0.705618 1.424089 6 1 0 1.597569 0.705618 1.933446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017304 0.000000 3 N 2.012070 1.477305 0.000000 4 H 2.151740 2.012072 1.017304 0.000000 5 H 1.595824 1.017959 1.989681 2.762300 0.000000 6 H 2.762302 1.989684 1.017959 1.595826 2.501320 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.1978793 24.3365475 22.8849218 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0215546015 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.09D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000222 0.003452 -0.000860 Rot= 1.000000 -0.000227 0.000000 0.000892 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908467321 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000222338 0.001287339 -0.000744707 2 7 -0.000501962 -0.002144381 0.000089669 3 7 0.000398059 0.002144433 0.000318835 4 1 0.000160751 -0.001287638 -0.000760319 5 1 -0.000244792 0.000190800 0.000521534 6 1 -0.000034395 -0.000190552 0.000574988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002144433 RMS 0.000912162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001562706 RMS 0.000610835 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 42 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45183 R2 0.00372 0.30327 R3 0.00185 0.00848 0.44512 R4 0.00630 0.00372 0.00185 0.45183 R5 0.00185 0.00848 -0.00041 0.00185 0.44511 A1 -0.00475 0.04582 0.00180 -0.00475 0.00180 A2 0.00250 -0.03163 0.00907 0.00251 0.00908 A3 0.01145 0.05642 0.01183 0.01145 0.01183 A4 -0.00474 0.04582 0.00180 -0.00475 0.00180 A5 0.01145 0.05642 0.01183 0.01145 0.01183 A6 0.00250 -0.03163 0.00908 0.00251 0.00909 D1 -0.01032 -0.03339 -0.00316 -0.01032 -0.00316 D2 -0.00037 -0.00307 -0.00058 -0.00037 -0.00058 D3 -0.00037 -0.00307 -0.00057 -0.00037 -0.00057 D4 0.00957 0.02725 0.00201 0.00957 0.00201 A1 A2 A3 A4 A5 A1 0.17022 A2 -0.01511 0.12368 A3 -0.01061 -0.03668 0.17330 A4 0.01022 -0.01512 -0.01061 0.17022 A5 -0.01061 -0.03668 0.01330 -0.01061 0.17331 A6 -0.01511 -0.03632 -0.03668 -0.01511 -0.03669 D1 -0.00294 -0.00589 -0.02051 -0.00295 -0.02051 D2 0.00205 -0.00095 -0.00017 0.00205 -0.00017 D3 0.00206 -0.00095 -0.00017 0.00206 -0.00017 D4 0.00705 0.00399 0.02017 0.00705 0.02017 A6 D1 D2 D3 D4 A6 0.12367 D1 -0.00589 0.02206 D2 -0.00095 -0.00089 0.00253 D3 -0.00095 -0.00089 0.00023 0.00253 D4 0.00399 -0.02155 0.00135 0.00135 0.02654 ITU= 0 Eigenvalues --- 0.03279 0.06536 0.13179 0.16000 0.16000 Eigenvalues --- 0.20221 0.37420 0.44553 0.44553 0.44614 Eigenvalues --- 0.465051000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.77807739D-05 EMin= 3.27886257D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00445215 RMS(Int)= 0.00002156 Iteration 2 RMS(Cart)= 0.00001817 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92243 0.00028 0.00000 0.00011 0.00011 1.92254 R2 2.79170 0.00050 0.00000 0.00069 0.00069 2.79239 R3 1.92366 0.00024 0.00000 0.00009 0.00009 1.92375 R4 1.92243 0.00028 0.00000 0.00011 0.00011 1.92254 R5 1.92366 0.00024 0.00000 0.00009 0.00009 1.92375 A1 1.85095 0.00021 0.00000 0.00073 0.00073 1.85168 A2 1.80245 0.00082 0.00000 0.00644 0.00643 1.80888 A3 1.81944 0.00041 0.00000 0.00207 0.00207 1.82151 A4 1.85095 0.00021 0.00000 0.00073 0.00073 1.85168 A5 1.81944 0.00041 0.00000 0.00207 0.00207 1.82151 A6 1.80245 0.00082 0.00000 0.00644 0.00643 1.80888 D1 0.71558 -0.00156 0.00000 0.00000 0.00000 0.71558 D2 2.61162 -0.00042 0.00000 0.00817 0.00818 2.61979 D3 2.61161 -0.00042 0.00000 0.00817 0.00818 2.61979 D4 -1.77554 0.00072 0.00000 0.01635 0.01635 -1.75919 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.007298 0.001800 NO RMS Displacement 0.004453 0.001200 NO Predicted change in Energy=-8.878299D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029757 -0.283883 -0.070150 2 7 0 0.036098 0.041900 0.891390 3 7 0 1.465816 -0.041898 1.255255 4 1 0 1.983314 0.283882 0.442179 5 1 0 -0.405076 -0.702386 1.427804 6 1 0 1.596893 0.702386 1.937308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017364 0.000000 3 N 2.012956 1.477671 0.000000 4 H 2.153438 2.012957 1.017364 0.000000 5 H 1.599961 1.018006 1.991546 2.765609 0.000000 6 H 2.765610 1.991548 1.018006 1.599962 2.498171 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.1899867 24.3326575 22.8508601 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0092403126 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.12D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000630 -0.002156 -0.002471 Rot= 1.000000 0.000142 0.000000 -0.000557 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908476189 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000136800 0.000921996 -0.000322163 2 7 -0.000158501 -0.001272860 0.000315978 3 7 -0.000011870 0.001272883 0.000353385 4 1 0.000033937 -0.000922279 -0.000348326 5 1 0.000000896 0.000000327 0.000000897 6 1 -0.000001262 -0.000000068 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272883 RMS 0.000549548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001003537 RMS 0.000349042 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 42 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.87D-06 DEPred=-8.88D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 8.4853D-01 6.6670D-02 Trust test= 9.99D-01 RLast= 2.22D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45182 R2 0.00369 0.30320 R3 0.00186 0.00847 0.44513 R4 0.00630 0.00369 0.00185 0.45182 R5 0.00185 0.00847 -0.00040 0.00185 0.44512 A1 -0.00475 0.04581 0.00180 -0.00476 0.00180 A2 0.00251 -0.03165 0.00909 0.00251 0.00910 A3 0.01145 0.05642 0.01184 0.01146 0.01185 A4 -0.00475 0.04581 0.00180 -0.00475 0.00180 A5 0.01146 0.05642 0.01184 0.01146 0.01185 A6 0.00251 -0.03164 0.00910 0.00251 0.00910 D1 -0.01034 -0.03340 -0.00320 -0.01034 -0.00319 D2 -0.00039 -0.00310 -0.00059 -0.00039 -0.00059 D3 -0.00039 -0.00310 -0.00058 -0.00039 -0.00058 D4 0.00957 0.02720 0.00203 0.00956 0.00202 A1 A2 A3 A4 A5 A1 0.17022 A2 -0.01512 0.12371 A3 -0.01061 -0.03666 0.17332 A4 0.01022 -0.01512 -0.01061 0.17022 A5 -0.01061 -0.03666 0.01332 -0.01061 0.17333 A6 -0.01511 -0.03630 -0.03666 -0.01511 -0.03667 D1 -0.00294 -0.00594 -0.02055 -0.00295 -0.02055 D2 0.00204 -0.00097 -0.00018 0.00204 -0.00018 D3 0.00205 -0.00097 -0.00018 0.00205 -0.00018 D4 0.00704 0.00401 0.02019 0.00704 0.02019 A6 D1 D2 D3 D4 A6 0.12370 D1 -0.00595 0.02217 D2 -0.00097 -0.00087 0.00252 D3 -0.00097 -0.00087 0.00022 0.00252 D4 0.00401 -0.02161 0.00131 0.00131 0.02653 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03272 0.06504 0.13188 0.16000 0.16000 Eigenvalues --- 0.20218 0.37425 0.44553 0.44553 0.44614 Eigenvalues --- 0.465031000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.27189033D-02 Quartic linear search produced a step of 0.00099. Iteration 1 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92254 0.00000 0.00000 0.00000 0.00000 1.92254 R2 2.79239 0.00000 0.00000 0.00001 0.00001 2.79241 R3 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 R4 1.92254 0.00000 0.00000 0.00000 0.00000 1.92254 R5 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A1 1.85168 0.00013 0.00000 -0.00001 -0.00001 1.85167 A2 1.80888 0.00040 0.00001 0.00001 0.00001 1.80889 A3 1.82151 0.00014 0.00000 -0.00001 -0.00001 1.82150 A4 1.85168 0.00013 0.00000 -0.00001 -0.00001 1.85167 A5 1.82151 0.00014 0.00000 -0.00001 -0.00001 1.82150 A6 1.80888 0.00040 0.00001 0.00001 0.00001 1.80889 D1 0.71558 -0.00100 0.00000 0.00000 0.00000 0.71558 D2 2.61979 -0.00046 0.00001 -0.00000 0.00001 2.61980 D3 2.61979 -0.00046 0.00001 -0.00000 0.00001 2.61980 D4 -1.75919 0.00009 0.00002 -0.00000 0.00001 -1.75917 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.625162D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0174 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4777 -DE/DX = 0.0 ! ! R3 R(2,5) 1.018 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0174 -DE/DX = 0.0 ! ! R5 R(3,6) 1.018 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.0932 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 103.6411 -DE/DX = 0.0004 ! ! A3 A(3,2,5) 104.3648 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 106.0933 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 104.365 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 103.6412 -DE/DX = 0.0004 ! ! D1 D(1,2,3,4) 40.9999 -DE/DX = -0.001 ! ! D2 D(1,2,3,6) 150.1031 -DE/DX = -0.0005 ! ! D3 D(5,2,3,4) 150.1029 -DE/DX = -0.0005 ! ! D4 D(5,2,3,6) -100.794 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239519 RMS(Int)= 0.00302101 Iteration 2 RMS(Cart)= 0.00001319 RMS(Int)= 0.00302099 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00302099 Iteration 1 RMS(Cart)= 0.00107606 RMS(Int)= 0.00135870 Iteration 2 RMS(Cart)= 0.00048402 RMS(Int)= 0.00151763 Iteration 3 RMS(Cart)= 0.00021787 RMS(Int)= 0.00167545 Iteration 4 RMS(Cart)= 0.00009809 RMS(Int)= 0.00175910 Iteration 5 RMS(Cart)= 0.00004417 RMS(Int)= 0.00179891 Iteration 6 RMS(Cart)= 0.00001989 RMS(Int)= 0.00181724 Iteration 7 RMS(Cart)= 0.00000896 RMS(Int)= 0.00182557 Iteration 8 RMS(Cart)= 0.00000403 RMS(Int)= 0.00182934 Iteration 9 RMS(Cart)= 0.00000182 RMS(Int)= 0.00183104 Iteration 10 RMS(Cart)= 0.00000082 RMS(Int)= 0.00183180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029453 -0.288402 -0.068345 2 7 0 0.036430 0.044608 0.890717 3 7 0 1.465847 -0.044607 1.254505 4 1 0 1.982184 0.288401 0.443618 5 1 0 -0.405033 -0.699712 1.426845 6 1 0 1.597314 0.699711 1.936445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017367 0.000000 3 N 2.011290 1.477679 0.000000 4 H 2.154412 2.011291 1.017367 0.000000 5 H 1.595566 1.018006 1.989738 2.764401 0.000000 6 H 2.764402 1.989741 1.018006 1.595567 2.495490 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.1324760 24.3378953 22.8761247 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0176655033 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.09D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000231 0.003449 -0.000896 Rot= 1.000000 -0.000227 0.000000 0.000891 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908436399 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000218237 0.001230892 -0.000737872 2 7 -0.000492241 -0.002069393 0.000083921 3 7 0.000392284 0.002069429 0.000309107 4 1 0.000161060 -0.001231171 -0.000752399 5 1 -0.000243918 0.000195800 0.000522158 6 1 -0.000035421 -0.000195556 0.000575087 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069429 RMS 0.000882528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001508107 RMS 0.000594008 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 43 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45182 R2 0.00369 0.30320 R3 0.00186 0.00847 0.44513 R4 0.00630 0.00369 0.00185 0.45182 R5 0.00185 0.00847 -0.00040 0.00185 0.44512 A1 -0.00475 0.04581 0.00180 -0.00476 0.00180 A2 0.00251 -0.03165 0.00909 0.00251 0.00910 A3 0.01145 0.05642 0.01184 0.01146 0.01185 A4 -0.00475 0.04581 0.00180 -0.00475 0.00180 A5 0.01146 0.05642 0.01184 0.01146 0.01185 A6 0.00251 -0.03164 0.00910 0.00251 0.00910 D1 -0.01034 -0.03340 -0.00320 -0.01034 -0.00319 D2 -0.00039 -0.00310 -0.00059 -0.00039 -0.00059 D3 -0.00039 -0.00310 -0.00058 -0.00039 -0.00058 D4 0.00957 0.02720 0.00203 0.00956 0.00202 A1 A2 A3 A4 A5 A1 0.17022 A2 -0.01512 0.12371 A3 -0.01061 -0.03666 0.17332 A4 0.01022 -0.01512 -0.01061 0.17022 A5 -0.01061 -0.03666 0.01332 -0.01061 0.17333 A6 -0.01511 -0.03630 -0.03666 -0.01511 -0.03667 D1 -0.00294 -0.00594 -0.02055 -0.00295 -0.02055 D2 0.00204 -0.00097 -0.00018 0.00204 -0.00018 D3 0.00205 -0.00097 -0.00018 0.00205 -0.00018 D4 0.00704 0.00401 0.02019 0.00704 0.02019 A6 D1 D2 D3 D4 A6 0.12370 D1 -0.00595 0.02217 D2 -0.00097 -0.00087 0.00252 D3 -0.00097 -0.00087 0.00022 0.00252 D4 0.00401 -0.02161 0.00131 0.00131 0.02653 ITU= 0 Eigenvalues --- 0.03279 0.06549 0.13174 0.16000 0.16000 Eigenvalues --- 0.20219 0.37411 0.44553 0.44553 0.44616 Eigenvalues --- 0.465051000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.78793134D-05 EMin= 3.27928516D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00446466 RMS(Int)= 0.00002171 Iteration 2 RMS(Cart)= 0.00001833 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92254 0.00028 0.00000 0.00011 0.00011 1.92266 R2 2.79241 0.00049 0.00000 0.00067 0.00067 2.79308 R3 1.92375 0.00024 0.00000 0.00009 0.00009 1.92384 R4 1.92254 0.00028 0.00000 0.00011 0.00011 1.92266 R5 1.92375 0.00024 0.00000 0.00009 0.00009 1.92384 A1 1.84934 0.00020 0.00000 0.00075 0.00075 1.85010 A2 1.80190 0.00080 0.00000 0.00647 0.00646 1.80836 A3 1.81903 0.00040 0.00000 0.00208 0.00208 1.82111 A4 1.84935 0.00020 0.00000 0.00075 0.00075 1.85010 A5 1.81904 0.00040 0.00000 0.00208 0.00208 1.82111 A6 1.80191 0.00080 0.00000 0.00647 0.00646 1.80836 D1 0.73304 -0.00151 0.00000 0.00000 0.00000 0.73304 D2 2.62773 -0.00040 0.00000 0.00820 0.00820 2.63593 D3 2.62772 -0.00040 0.00000 0.00820 0.00821 2.63593 D4 -1.76077 0.00071 0.00000 0.01640 0.01641 -1.74436 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.007266 0.001800 NO RMS Displacement 0.004465 0.001200 NO Predicted change in Energy=-8.928130D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029234 -0.290701 -0.070225 2 7 0 0.036658 0.042907 0.888692 3 7 0 1.466614 -0.042906 1.252617 4 1 0 1.982891 0.290700 0.441862 5 1 0 -0.406269 -0.696439 1.430550 6 1 0 1.596628 0.696439 1.940290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017427 0.000000 3 N 2.012182 1.478032 0.000000 4 H 2.156132 2.012183 1.017427 0.000000 5 H 1.599721 1.018051 1.991597 2.767676 0.000000 6 H 2.767679 1.991600 1.018051 1.599722 2.492297 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.1247605 24.3343523 22.8422646 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0055038497 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.12D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000629 -0.002180 -0.002464 Rot= 1.000000 0.000143 0.000000 -0.000563 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908445317 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000131787 0.000866600 -0.000310905 2 7 -0.000152630 -0.001194607 0.000304939 3 7 -0.000011734 0.001194633 0.000340847 4 1 0.000032934 -0.000866868 -0.000336089 5 1 0.000000835 0.000000446 0.000000933 6 1 -0.000001193 -0.000000204 0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194633 RMS 0.000517331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000946203 RMS 0.000329226 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 43 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.92D-06 DEPred=-8.93D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 8.4853D-01 6.6915D-02 Trust test= 9.99D-01 RLast= 2.23D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45182 R2 0.00367 0.30312 R3 0.00186 0.00847 0.44514 R4 0.00629 0.00367 0.00186 0.45182 R5 0.00186 0.00847 -0.00039 0.00186 0.44513 A1 -0.00475 0.04580 0.00180 -0.00476 0.00180 A2 0.00251 -0.03166 0.00911 0.00252 0.00911 A3 0.01146 0.05641 0.01186 0.01146 0.01186 A4 -0.00475 0.04580 0.00180 -0.00476 0.00180 A5 0.01146 0.05641 0.01186 0.01146 0.01186 A6 0.00251 -0.03166 0.00912 0.00252 0.00912 D1 -0.01036 -0.03340 -0.00324 -0.01036 -0.00323 D2 -0.00040 -0.00313 -0.00060 -0.00040 -0.00060 D3 -0.00040 -0.00313 -0.00060 -0.00040 -0.00060 D4 0.00956 0.02715 0.00204 0.00956 0.00204 A1 A2 A3 A4 A5 A1 0.17022 A2 -0.01512 0.12373 A3 -0.01061 -0.03664 0.17333 A4 0.01022 -0.01512 -0.01061 0.17022 A5 -0.01061 -0.03664 0.01334 -0.01061 0.17334 A6 -0.01511 -0.03627 -0.03664 -0.01511 -0.03665 D1 -0.00294 -0.00600 -0.02059 -0.00294 -0.02060 D2 0.00204 -0.00099 -0.00019 0.00204 -0.00019 D3 0.00205 -0.00099 -0.00020 0.00205 -0.00020 D4 0.00703 0.00403 0.02020 0.00703 0.02021 A6 D1 D2 D3 D4 A6 0.12373 D1 -0.00600 0.02228 D2 -0.00099 -0.00084 0.00252 D3 -0.00099 -0.00084 0.00022 0.00252 D4 0.00403 -0.02166 0.00128 0.00128 0.02653 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03272 0.06517 0.13183 0.16000 0.16000 Eigenvalues --- 0.20216 0.37416 0.44553 0.44553 0.44616 Eigenvalues --- 0.465041000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.27173888D-02 Quartic linear search produced a step of 0.00116. Iteration 1 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 R2 2.79308 0.00000 0.00000 0.00001 0.00001 2.79309 R3 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 R4 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 R5 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A1 1.85010 0.00013 0.00000 -0.00001 -0.00001 1.85009 A2 1.80836 0.00038 0.00001 0.00001 0.00001 1.80837 A3 1.82111 0.00013 0.00000 -0.00001 -0.00001 1.82110 A4 1.85010 0.00013 0.00000 -0.00001 -0.00001 1.85009 A5 1.82111 0.00013 0.00000 -0.00001 -0.00001 1.82110 A6 1.80836 0.00038 0.00001 0.00001 0.00001 1.80837 D1 0.73304 -0.00095 0.00000 0.00000 0.00000 0.73304 D2 2.63593 -0.00043 0.00001 -0.00000 0.00001 2.63594 D3 2.63593 -0.00043 0.00001 -0.00000 0.00001 2.63594 D4 -1.74436 0.00009 0.00002 -0.00000 0.00002 -1.74435 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.553831D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0174 -DE/DX = 0.0 ! ! R2 R(2,3) 1.478 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0181 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0174 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0181 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.0027 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 103.6115 -DE/DX = 0.0004 ! ! A3 A(3,2,5) 104.3418 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 106.0028 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 104.342 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 103.6115 -DE/DX = 0.0004 ! ! D1 D(1,2,3,4) 41.9999 -DE/DX = -0.0009 ! ! D2 D(1,2,3,6) 151.0278 -DE/DX = -0.0004 ! ! D3 D(5,2,3,4) 151.0276 -DE/DX = -0.0004 ! ! D4 D(5,2,3,6) -99.9445 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239558 RMS(Int)= 0.00302241 Iteration 2 RMS(Cart)= 0.00001311 RMS(Int)= 0.00302239 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00302239 Iteration 1 RMS(Cart)= 0.00107725 RMS(Int)= 0.00136057 Iteration 2 RMS(Cart)= 0.00048501 RMS(Int)= 0.00151975 Iteration 3 RMS(Cart)= 0.00021851 RMS(Int)= 0.00167797 Iteration 4 RMS(Cart)= 0.00009847 RMS(Int)= 0.00176192 Iteration 5 RMS(Cart)= 0.00004438 RMS(Int)= 0.00180191 Iteration 6 RMS(Cart)= 0.00002001 RMS(Int)= 0.00182034 Iteration 7 RMS(Cart)= 0.00000902 RMS(Int)= 0.00182872 Iteration 8 RMS(Cart)= 0.00000407 RMS(Int)= 0.00183252 Iteration 9 RMS(Cart)= 0.00000183 RMS(Int)= 0.00183423 Iteration 10 RMS(Cart)= 0.00000083 RMS(Int)= 0.00183501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028976 -0.295212 -0.068383 2 7 0 0.037001 0.045611 0.887991 3 7 0 1.466649 -0.045610 1.251838 4 1 0 1.981784 0.295211 0.443358 5 1 0 -0.406206 -0.693767 1.429577 6 1 0 1.597038 0.693766 1.939405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017430 0.000000 3 N 2.010517 1.478040 0.000000 4 H 2.157229 2.010518 1.017430 0.000000 5 H 1.595316 1.018051 1.989795 2.766442 0.000000 6 H 2.766444 1.989798 1.018051 1.595317 2.489610 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.0682788 24.3392871 22.8677046 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0139211971 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.09D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000240 0.003446 -0.000932 Rot= 1.000000 -0.000227 -0.000000 0.000890 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908407249 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000213854 0.001176166 -0.000730615 2 7 -0.000482436 -0.001997121 0.000077815 3 7 0.000386601 0.001997140 0.000299024 4 1 0.000161416 -0.001176411 -0.000743971 5 1 -0.000243039 0.000200777 0.000522660 6 1 -0.000036396 -0.000200551 0.000575087 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997140 RMS 0.000853944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001455138 RMS 0.000577789 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 44 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45182 R2 0.00367 0.30312 R3 0.00186 0.00847 0.44514 R4 0.00629 0.00367 0.00186 0.45182 R5 0.00186 0.00847 -0.00039 0.00186 0.44513 A1 -0.00475 0.04580 0.00180 -0.00476 0.00180 A2 0.00251 -0.03166 0.00911 0.00252 0.00911 A3 0.01146 0.05641 0.01186 0.01146 0.01186 A4 -0.00475 0.04580 0.00180 -0.00476 0.00180 A5 0.01146 0.05641 0.01186 0.01146 0.01186 A6 0.00251 -0.03166 0.00912 0.00252 0.00912 D1 -0.01036 -0.03340 -0.00324 -0.01036 -0.00323 D2 -0.00040 -0.00313 -0.00060 -0.00040 -0.00060 D3 -0.00040 -0.00313 -0.00060 -0.00040 -0.00060 D4 0.00956 0.02715 0.00204 0.00956 0.00204 A1 A2 A3 A4 A5 A1 0.17022 A2 -0.01512 0.12373 A3 -0.01061 -0.03664 0.17333 A4 0.01022 -0.01512 -0.01061 0.17022 A5 -0.01061 -0.03664 0.01334 -0.01061 0.17334 A6 -0.01511 -0.03627 -0.03664 -0.01511 -0.03665 D1 -0.00294 -0.00600 -0.02059 -0.00294 -0.02060 D2 0.00204 -0.00099 -0.00019 0.00204 -0.00019 D3 0.00205 -0.00099 -0.00020 0.00205 -0.00020 D4 0.00703 0.00403 0.02020 0.00703 0.02021 A6 D1 D2 D3 D4 A6 0.12373 D1 -0.00600 0.02228 D2 -0.00099 -0.00084 0.00252 D3 -0.00099 -0.00084 0.00022 0.00252 D4 0.00403 -0.02166 0.00128 0.00128 0.02653 ITU= 0 Eigenvalues --- 0.03279 0.06562 0.13169 0.16000 0.16000 Eigenvalues --- 0.20216 0.37402 0.44553 0.44553 0.44617 Eigenvalues --- 0.465051000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.79773844D-05 EMin= 3.27911443D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00447728 RMS(Int)= 0.00002187 Iteration 2 RMS(Cart)= 0.00001850 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92266 0.00028 0.00000 0.00011 0.00011 1.92278 R2 2.79309 0.00049 0.00000 0.00064 0.00064 2.79373 R3 1.92384 0.00024 0.00000 0.00008 0.00008 1.92392 R4 1.92266 0.00028 0.00000 0.00011 0.00011 1.92278 R5 1.92384 0.00024 0.00000 0.00009 0.00009 1.92392 A1 1.84777 0.00020 0.00000 0.00078 0.00078 1.84854 A2 1.80137 0.00078 0.00000 0.00649 0.00648 1.80786 A3 1.81864 0.00039 0.00000 0.00209 0.00208 1.82072 A4 1.84777 0.00020 0.00000 0.00078 0.00077 1.84854 A5 1.81864 0.00039 0.00000 0.00209 0.00208 1.82073 A6 1.80138 0.00078 0.00000 0.00649 0.00648 1.80786 D1 0.75049 -0.00146 0.00000 0.00000 0.00000 0.75049 D2 2.64387 -0.00037 0.00000 0.00823 0.00823 2.65211 D3 2.64387 -0.00037 0.00000 0.00823 0.00823 2.65211 D4 -1.74593 0.00071 0.00000 0.01646 0.01647 -1.72946 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.007233 0.001800 NO RMS Displacement 0.004478 0.001200 NO Predicted change in Energy=-8.977717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028754 -0.297530 -0.070252 2 7 0 0.037231 0.043892 0.885971 3 7 0 1.467412 -0.043891 1.249954 4 1 0 1.982482 0.297529 0.441609 5 1 0 -0.407426 -0.690453 1.433271 6 1 0 1.596343 0.690453 1.943233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017490 0.000000 3 N 2.011415 1.478381 0.000000 4 H 2.158973 2.011415 1.017490 0.000000 5 H 1.599489 1.018096 1.991649 2.769686 0.000000 6 H 2.769688 1.991651 1.018096 1.599490 2.486373 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.0608401 24.3360810 22.8340415 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0019107612 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.12D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000627 -0.002205 -0.002458 Rot= 1.000000 0.000145 0.000000 -0.000570 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908416219 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000126617 0.000812974 -0.000299316 2 7 -0.000146589 -0.001119050 0.000293574 3 7 -0.000011590 0.001119079 0.000327942 4 1 0.000031908 -0.000813211 -0.000323482 5 1 0.000000775 0.000000561 0.000000960 6 1 -0.000001122 -0.000000352 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119079 RMS 0.000486112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890510 RMS 0.000309963 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 44 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.97D-06 DEPred=-8.98D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 8.4853D-01 6.7163D-02 Trust test= 9.99D-01 RLast= 2.24D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45182 R2 0.00364 0.30305 R3 0.00187 0.00847 0.44516 R4 0.00629 0.00365 0.00187 0.45182 R5 0.00187 0.00846 -0.00037 0.00186 0.44515 A1 -0.00476 0.04578 0.00180 -0.00477 0.00180 A2 0.00252 -0.03168 0.00913 0.00252 0.00914 A3 0.01147 0.05641 0.01187 0.01147 0.01187 A4 -0.00476 0.04578 0.00180 -0.00476 0.00180 A5 0.01147 0.05641 0.01187 0.01147 0.01188 A6 0.00252 -0.03167 0.00914 0.00253 0.00914 D1 -0.01039 -0.03341 -0.00328 -0.01039 -0.00327 D2 -0.00042 -0.00315 -0.00061 -0.00042 -0.00061 D3 -0.00042 -0.00315 -0.00061 -0.00042 -0.00061 D4 0.00956 0.02710 0.00206 0.00955 0.00205 A1 A2 A3 A4 A5 A1 0.17021 A2 -0.01513 0.12376 A3 -0.01061 -0.03662 0.17335 A4 0.01021 -0.01513 -0.01061 0.17022 A5 -0.01062 -0.03662 0.01335 -0.01062 0.17336 A6 -0.01512 -0.03624 -0.03662 -0.01512 -0.03663 D1 -0.00294 -0.00606 -0.02063 -0.00294 -0.02064 D2 0.00203 -0.00101 -0.00021 0.00203 -0.00021 D3 0.00204 -0.00101 -0.00021 0.00204 -0.00021 D4 0.00702 0.00404 0.02022 0.00702 0.02022 A6 D1 D2 D3 D4 A6 0.12375 D1 -0.00606 0.02239 D2 -0.00101 -0.00081 0.00252 D3 -0.00101 -0.00081 0.00022 0.00252 D4 0.00405 -0.02172 0.00125 0.00125 0.02652 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03271 0.06530 0.13178 0.16000 0.16000 Eigenvalues --- 0.20214 0.37407 0.44553 0.44553 0.44618 Eigenvalues --- 0.465041000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.27099803D-02 Quartic linear search produced a step of 0.00133. Iteration 1 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 R2 2.79373 0.00000 0.00000 0.00001 0.00001 2.79375 R3 1.92392 -0.00000 0.00000 -0.00000 -0.00000 1.92392 R4 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 R5 1.92392 -0.00000 0.00000 -0.00000 -0.00000 1.92392 A1 1.84854 0.00012 0.00000 -0.00001 -0.00001 1.84854 A2 1.80786 0.00036 0.00001 0.00000 0.00001 1.80787 A3 1.82072 0.00012 0.00000 -0.00001 -0.00001 1.82071 A4 1.84854 0.00012 0.00000 -0.00001 -0.00001 1.84854 A5 1.82073 0.00012 0.00000 -0.00001 -0.00001 1.82072 A6 1.80786 0.00036 0.00001 0.00000 0.00001 1.80787 D1 0.75049 -0.00089 0.00000 0.00000 0.00000 0.75049 D2 2.65211 -0.00040 0.00001 -0.00000 0.00001 2.65212 D3 2.65211 -0.00040 0.00001 -0.00000 0.00001 2.65212 D4 -1.72946 0.00008 0.00002 -0.00000 0.00002 -1.72944 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.482086D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4784 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0181 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0181 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.9138 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 103.5827 -DE/DX = 0.0004 ! ! A3 A(3,2,5) 104.3197 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 105.9138 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 104.3199 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 103.5827 -DE/DX = 0.0004 ! ! D1 D(1,2,3,4) 42.9999 -DE/DX = -0.0009 ! ! D2 D(1,2,3,6) 151.9546 -DE/DX = -0.0004 ! ! D3 D(5,2,3,4) 151.9545 -DE/DX = -0.0004 ! ! D4 D(5,2,3,6) -99.0908 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239604 RMS(Int)= 0.00302377 Iteration 2 RMS(Cart)= 0.00001303 RMS(Int)= 0.00302375 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00302375 Iteration 1 RMS(Cart)= 0.00107846 RMS(Int)= 0.00136239 Iteration 2 RMS(Cart)= 0.00048599 RMS(Int)= 0.00152181 Iteration 3 RMS(Cart)= 0.00021914 RMS(Int)= 0.00168042 Iteration 4 RMS(Cart)= 0.00009885 RMS(Int)= 0.00176467 Iteration 5 RMS(Cart)= 0.00004459 RMS(Int)= 0.00180483 Iteration 6 RMS(Cart)= 0.00002012 RMS(Int)= 0.00182336 Iteration 7 RMS(Cart)= 0.00000908 RMS(Int)= 0.00183180 Iteration 8 RMS(Cart)= 0.00000409 RMS(Int)= 0.00183562 Iteration 9 RMS(Cart)= 0.00000185 RMS(Int)= 0.00183735 Iteration 10 RMS(Cart)= 0.00000083 RMS(Int)= 0.00183813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028543 -0.302032 -0.068372 2 7 0 0.037583 0.046591 0.885242 3 7 0 1.467451 -0.046590 1.249145 4 1 0 1.981398 0.302031 0.443160 5 1 0 -0.407342 -0.687783 1.432284 6 1 0 1.596741 0.687783 1.942326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017492 0.000000 3 N 2.009751 1.478387 0.000000 4 H 2.160189 2.009751 1.017492 0.000000 5 H 1.595074 1.018095 1.989853 2.768425 0.000000 6 H 2.768427 1.989855 1.018096 1.595075 2.483681 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.0053539 24.3407172 22.8596557 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0103206198 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.10D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000250 0.003442 -0.000968 Rot= 1.000000 -0.000226 -0.000000 0.000889 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908379823 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000209222 0.001123226 -0.000722999 2 7 -0.000472591 -0.001927640 0.000071413 3 7 0.000381019 0.001927642 0.000288663 4 1 0.000161822 -0.001123423 -0.000735106 5 1 -0.000242154 0.000205730 0.000523039 6 1 -0.000037318 -0.000205535 0.000574990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927642 RMS 0.000826442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001403869 RMS 0.000562199 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 45 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45182 R2 0.00364 0.30305 R3 0.00187 0.00847 0.44516 R4 0.00629 0.00365 0.00187 0.45182 R5 0.00187 0.00846 -0.00037 0.00186 0.44515 A1 -0.00476 0.04578 0.00180 -0.00477 0.00180 A2 0.00252 -0.03168 0.00913 0.00252 0.00914 A3 0.01147 0.05641 0.01187 0.01147 0.01187 A4 -0.00476 0.04578 0.00180 -0.00476 0.00180 A5 0.01147 0.05641 0.01187 0.01147 0.01188 A6 0.00252 -0.03167 0.00914 0.00253 0.00914 D1 -0.01039 -0.03341 -0.00328 -0.01039 -0.00327 D2 -0.00042 -0.00315 -0.00061 -0.00042 -0.00061 D3 -0.00042 -0.00315 -0.00061 -0.00042 -0.00061 D4 0.00956 0.02710 0.00206 0.00955 0.00205 A1 A2 A3 A4 A5 A1 0.17021 A2 -0.01513 0.12376 A3 -0.01061 -0.03662 0.17335 A4 0.01021 -0.01513 -0.01061 0.17022 A5 -0.01062 -0.03662 0.01335 -0.01062 0.17336 A6 -0.01512 -0.03624 -0.03662 -0.01512 -0.03663 D1 -0.00294 -0.00606 -0.02063 -0.00294 -0.02064 D2 0.00203 -0.00101 -0.00021 0.00203 -0.00021 D3 0.00204 -0.00101 -0.00021 0.00204 -0.00021 D4 0.00702 0.00404 0.02022 0.00702 0.02022 A6 D1 D2 D3 D4 A6 0.12375 D1 -0.00606 0.02239 D2 -0.00101 -0.00081 0.00252 D3 -0.00101 -0.00081 0.00022 0.00252 D4 0.00405 -0.02172 0.00125 0.00125 0.02652 ITU= 0 Eigenvalues --- 0.03278 0.06575 0.13164 0.16000 0.16000 Eigenvalues --- 0.20214 0.37393 0.44553 0.44553 0.44619 Eigenvalues --- 0.465051000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.80750320D-05 EMin= 3.27835478D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00449004 RMS(Int)= 0.00002202 Iteration 2 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92278 0.00028 0.00000 0.00011 0.00011 1.92290 R2 2.79375 0.00048 0.00000 0.00062 0.00062 2.79437 R3 1.92392 0.00024 0.00000 0.00008 0.00008 1.92400 R4 1.92278 0.00028 0.00000 0.00011 0.00011 1.92290 R5 1.92392 0.00024 0.00000 0.00008 0.00008 1.92401 A1 1.84622 0.00019 0.00000 0.00080 0.00080 1.84702 A2 1.80086 0.00076 0.00000 0.00652 0.00651 1.80737 A3 1.81826 0.00038 0.00000 0.00209 0.00209 1.82036 A4 1.84622 0.00019 0.00000 0.00080 0.00080 1.84702 A5 1.81827 0.00038 0.00000 0.00209 0.00209 1.82036 A6 1.80086 0.00076 0.00000 0.00652 0.00651 1.80737 D1 0.76794 -0.00140 0.00000 0.00000 0.00000 0.76794 D2 2.66006 -0.00035 0.00000 0.00826 0.00826 2.66832 D3 2.66006 -0.00035 0.00000 0.00826 0.00826 2.66832 D4 -1.73101 0.00070 0.00000 0.01652 0.01653 -1.71449 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.007199 0.001800 NO RMS Displacement 0.004491 0.001200 NO Predicted change in Energy=-9.027082D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028317 -0.304369 -0.070231 2 7 0 0.037815 0.044853 0.883229 3 7 0 1.468210 -0.044852 1.247266 4 1 0 1.982088 0.304368 0.441419 5 1 0 -0.408545 -0.684429 1.435967 6 1 0 1.596037 0.684429 1.946136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017553 0.000000 3 N 2.010657 1.478716 0.000000 4 H 2.161961 2.010657 1.017553 0.000000 5 H 1.599265 1.018140 1.991702 2.771636 0.000000 6 H 2.771639 1.991704 1.018140 1.599266 2.480402 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.9982915 24.3378373 22.8261847 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9984597944 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000626 -0.002230 -0.002452 Rot= 1.000000 0.000147 0.000000 -0.000576 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908388842 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000121323 0.000761178 -0.000287462 2 7 -0.000140416 -0.001046257 0.000281942 3 7 -0.000011434 0.001046287 0.000314741 4 1 0.000030862 -0.000761366 -0.000310575 5 1 0.000000715 0.000000671 0.000000979 6 1 -0.000001050 -0.000000513 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046287 RMS 0.000455924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836526 RMS 0.000291277 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 45 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.02D-06 DEPred=-9.03D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 8.4853D-01 6.7414D-02 Trust test= 9.99D-01 RLast= 2.25D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45182 R2 0.00362 0.30298 R3 0.00188 0.00847 0.44517 R4 0.00629 0.00362 0.00187 0.45182 R5 0.00188 0.00846 -0.00036 0.00187 0.44516 A1 -0.00477 0.04577 0.00179 -0.00477 0.00179 A2 0.00253 -0.03169 0.00915 0.00253 0.00916 A3 0.01147 0.05640 0.01189 0.01148 0.01189 A4 -0.00477 0.04577 0.00180 -0.00477 0.00179 A5 0.01148 0.05640 0.01189 0.01148 0.01189 A6 0.00253 -0.03169 0.00916 0.00253 0.00916 D1 -0.01041 -0.03341 -0.00332 -0.01041 -0.00331 D2 -0.00043 -0.00318 -0.00062 -0.00043 -0.00062 D3 -0.00043 -0.00318 -0.00062 -0.00043 -0.00062 D4 0.00955 0.02705 0.00208 0.00955 0.00207 A1 A2 A3 A4 A5 A1 0.17021 A2 -0.01513 0.12379 A3 -0.01062 -0.03660 0.17336 A4 0.01021 -0.01514 -0.01062 0.17021 A5 -0.01062 -0.03660 0.01337 -0.01062 0.17337 A6 -0.01513 -0.03622 -0.03660 -0.01513 -0.03661 D1 -0.00293 -0.00612 -0.02067 -0.00293 -0.02068 D2 0.00203 -0.00103 -0.00022 0.00203 -0.00022 D3 0.00204 -0.00103 -0.00022 0.00204 -0.00022 D4 0.00700 0.00406 0.02023 0.00700 0.02024 A6 D1 D2 D3 D4 A6 0.12378 D1 -0.00612 0.02250 D2 -0.00103 -0.00079 0.00251 D3 -0.00103 -0.00079 0.00021 0.00252 D4 0.00406 -0.02177 0.00122 0.00122 0.02650 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03270 0.06542 0.13174 0.16000 0.16000 Eigenvalues --- 0.20212 0.37398 0.44553 0.44553 0.44619 Eigenvalues --- 0.465061000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.26967044D-02 Quartic linear search produced a step of 0.00150. Iteration 1 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92290 0.00000 0.00000 -0.00000 0.00000 1.92290 R2 2.79437 0.00000 0.00000 0.00001 0.00001 2.79438 R3 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 R4 1.92290 0.00000 0.00000 -0.00000 0.00000 1.92290 R5 1.92401 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A1 1.84702 0.00011 0.00000 -0.00001 -0.00001 1.84702 A2 1.80737 0.00034 0.00001 0.00000 0.00001 1.80738 A3 1.82036 0.00012 0.00000 -0.00001 -0.00001 1.82035 A4 1.84702 0.00011 0.00000 -0.00001 -0.00001 1.84702 A5 1.82036 0.00012 0.00000 -0.00001 -0.00001 1.82035 A6 1.80737 0.00034 0.00001 0.00000 0.00001 1.80739 D1 0.76794 -0.00084 0.00000 0.00000 0.00000 0.76794 D2 2.66832 -0.00038 0.00001 -0.00000 0.00001 2.66833 D3 2.66832 -0.00038 0.00001 -0.00000 0.00001 2.66833 D4 -1.71449 0.00008 0.00002 -0.00000 0.00002 -1.71446 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.410057D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4787 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0181 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0181 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.8266 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 103.5547 -DE/DX = 0.0003 ! ! A3 A(3,2,5) 104.2987 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 105.8265 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 104.2989 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 103.5548 -DE/DX = 0.0003 ! ! D1 D(1,2,3,4) 43.9999 -DE/DX = -0.0008 ! ! D2 D(1,2,3,6) 152.8836 -DE/DX = -0.0004 ! ! D3 D(5,2,3,4) 152.8834 -DE/DX = -0.0004 ! ! D4 D(5,2,3,6) -98.2329 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239658 RMS(Int)= 0.00302509 Iteration 2 RMS(Cart)= 0.00001295 RMS(Int)= 0.00302507 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00302507 Iteration 1 RMS(Cart)= 0.00107966 RMS(Int)= 0.00136416 Iteration 2 RMS(Cart)= 0.00048695 RMS(Int)= 0.00152381 Iteration 3 RMS(Cart)= 0.00021977 RMS(Int)= 0.00168280 Iteration 4 RMS(Cart)= 0.00009922 RMS(Int)= 0.00176733 Iteration 5 RMS(Cart)= 0.00004480 RMS(Int)= 0.00180767 Iteration 6 RMS(Cart)= 0.00002023 RMS(Int)= 0.00182629 Iteration 7 RMS(Cart)= 0.00000913 RMS(Int)= 0.00183478 Iteration 8 RMS(Cart)= 0.00000412 RMS(Int)= 0.00183863 Iteration 9 RMS(Cart)= 0.00000186 RMS(Int)= 0.00184037 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00184116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028152 -0.308862 -0.068312 2 7 0 0.038178 0.047547 0.882472 3 7 0 1.468253 -0.047546 1.246428 4 1 0 1.981026 0.308861 0.443025 5 1 0 -0.408439 -0.681761 1.434966 6 1 0 1.596423 0.681761 1.945206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017555 0.000000 3 N 2.008994 1.478722 0.000000 4 H 2.163295 2.008994 1.017555 0.000000 5 H 1.594841 1.018139 1.989912 2.770347 0.000000 6 H 2.770350 1.989914 1.018139 1.594842 2.477703 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.9437669 24.3421795 22.8519716 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0068625495 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.10D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000259 0.003438 -0.001003 Rot= 1.000000 -0.000226 -0.000000 0.000888 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908354066 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000204376 0.001072124 -0.000715088 2 7 -0.000462746 -0.001861007 0.000064775 3 7 0.000375547 0.001860994 0.000278095 4 1 0.000162276 -0.001072259 -0.000725872 5 1 -0.000241267 0.000210655 0.000523294 6 1 -0.000038187 -0.000210506 0.000574797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861007 RMS 0.000800051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001354357 RMS 0.000547255 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 46 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45182 R2 0.00362 0.30298 R3 0.00188 0.00847 0.44517 R4 0.00629 0.00362 0.00187 0.45182 R5 0.00188 0.00846 -0.00036 0.00187 0.44516 A1 -0.00477 0.04577 0.00179 -0.00477 0.00179 A2 0.00253 -0.03169 0.00915 0.00253 0.00916 A3 0.01147 0.05640 0.01189 0.01148 0.01189 A4 -0.00477 0.04577 0.00180 -0.00477 0.00179 A5 0.01148 0.05640 0.01189 0.01148 0.01189 A6 0.00253 -0.03169 0.00916 0.00253 0.00916 D1 -0.01041 -0.03341 -0.00332 -0.01041 -0.00331 D2 -0.00043 -0.00318 -0.00062 -0.00043 -0.00062 D3 -0.00043 -0.00318 -0.00062 -0.00043 -0.00062 D4 0.00955 0.02705 0.00208 0.00955 0.00207 A1 A2 A3 A4 A5 A1 0.17021 A2 -0.01513 0.12379 A3 -0.01062 -0.03660 0.17336 A4 0.01021 -0.01514 -0.01062 0.17021 A5 -0.01062 -0.03660 0.01337 -0.01062 0.17337 A6 -0.01513 -0.03622 -0.03660 -0.01513 -0.03661 D1 -0.00293 -0.00612 -0.02067 -0.00293 -0.02068 D2 0.00203 -0.00103 -0.00022 0.00203 -0.00022 D3 0.00204 -0.00103 -0.00022 0.00204 -0.00022 D4 0.00700 0.00406 0.02023 0.00700 0.02024 A6 D1 D2 D3 D4 A6 0.12378 D1 -0.00612 0.02250 D2 -0.00103 -0.00079 0.00251 D3 -0.00103 -0.00079 0.00021 0.00252 D4 0.00406 -0.02177 0.00122 0.00122 0.02650 ITU= 0 Eigenvalues --- 0.03277 0.06587 0.13160 0.16000 0.16000 Eigenvalues --- 0.20212 0.37384 0.44553 0.44553 0.44621 Eigenvalues --- 0.465071000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.81722985D-05 EMin= 3.27700898D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00450293 RMS(Int)= 0.00002219 Iteration 2 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92290 0.00028 0.00000 0.00011 0.00011 1.92301 R2 2.79438 0.00048 0.00000 0.00060 0.00060 2.79498 R3 1.92400 0.00024 0.00000 0.00008 0.00008 1.92409 R4 1.92290 0.00028 0.00000 0.00011 0.00011 1.92301 R5 1.92400 0.00024 0.00000 0.00008 0.00008 1.92409 A1 1.84470 0.00019 0.00000 0.00083 0.00083 1.84553 A2 1.80036 0.00074 0.00000 0.00655 0.00654 1.80690 A3 1.81791 0.00038 0.00000 0.00210 0.00210 1.82001 A4 1.84470 0.00019 0.00000 0.00083 0.00083 1.84553 A5 1.81791 0.00038 0.00000 0.00210 0.00210 1.82001 A6 1.80036 0.00074 0.00000 0.00655 0.00654 1.80690 D1 0.78540 -0.00135 0.00000 0.00000 0.00000 0.78540 D2 2.67628 -0.00033 0.00000 0.00829 0.00829 2.68457 D3 2.67628 -0.00033 0.00000 0.00829 0.00829 2.68457 D4 -1.71603 0.00070 0.00000 0.01658 0.01659 -1.69944 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.007165 0.001800 NO RMS Displacement 0.004504 0.001200 NO Predicted change in Energy=-9.076246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027924 -0.311218 -0.070160 2 7 0 0.038411 0.045789 0.880465 3 7 0 1.469008 -0.045789 1.244553 4 1 0 1.981709 0.311217 0.441294 5 1 0 -0.409627 -0.678366 1.438636 6 1 0 1.595712 0.678366 1.948998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017616 0.000000 3 N 2.009908 1.479038 0.000000 4 H 2.165095 2.009907 1.017615 0.000000 5 H 1.599050 1.018182 1.991756 2.773527 0.000000 6 H 2.773530 1.991758 1.018183 1.599051 2.474383 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.9371803 24.3396148 22.8186877 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9951495531 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000624 -0.002256 -0.002445 Rot= 1.000000 0.000148 0.000000 -0.000583 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908363136 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000115937 0.000711260 -0.000275403 2 7 -0.000134147 -0.000976279 0.000270103 3 7 -0.000011266 0.000976309 0.000301314 4 1 0.000029799 -0.000711383 -0.000297434 5 1 0.000000656 0.000000776 0.000000990 6 1 -0.000000980 -0.000000683 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976309 RMS 0.000426795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000784307 RMS 0.000273190 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 46 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.07D-06 DEPred=-9.08D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 8.4853D-01 6.7669D-02 Trust test= 9.99D-01 RLast= 2.26D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45182 R2 0.00360 0.30292 R3 0.00189 0.00847 0.44519 R4 0.00629 0.00360 0.00189 0.45182 R5 0.00189 0.00846 -0.00034 0.00188 0.44518 A1 -0.00478 0.04575 0.00179 -0.00478 0.00179 A2 0.00254 -0.03170 0.00918 0.00254 0.00918 A3 0.01148 0.05639 0.01190 0.01148 0.01190 A4 -0.00477 0.04575 0.00179 -0.00478 0.00179 A5 0.01148 0.05639 0.01190 0.01148 0.01190 A6 0.00254 -0.03170 0.00918 0.00254 0.00919 D1 -0.01044 -0.03342 -0.00336 -0.01044 -0.00336 D2 -0.00045 -0.00321 -0.00063 -0.00045 -0.00063 D3 -0.00045 -0.00321 -0.00063 -0.00045 -0.00063 D4 0.00955 0.02700 0.00210 0.00955 0.00209 A1 A2 A3 A4 A5 A1 0.17021 A2 -0.01514 0.12382 A3 -0.01062 -0.03658 0.17337 A4 0.01021 -0.01514 -0.01062 0.17021 A5 -0.01063 -0.03658 0.01338 -0.01063 0.17338 A6 -0.01513 -0.03619 -0.03658 -0.01514 -0.03659 D1 -0.00292 -0.00618 -0.02071 -0.00293 -0.02071 D2 0.00202 -0.00105 -0.00023 0.00202 -0.00023 D3 0.00203 -0.00105 -0.00024 0.00203 -0.00024 D4 0.00698 0.00408 0.02024 0.00698 0.02025 A6 D1 D2 D3 D4 A6 0.12381 D1 -0.00618 0.02260 D2 -0.00105 -0.00076 0.00251 D3 -0.00105 -0.00076 0.00021 0.00251 D4 0.00408 -0.02182 0.00118 0.00118 0.02649 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03268 0.06554 0.13170 0.16000 0.16000 Eigenvalues --- 0.20210 0.37389 0.44553 0.44553 0.44621 Eigenvalues --- 0.465081000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.26775570D-02 Quartic linear search produced a step of 0.00168. Iteration 1 RMS(Cart)= 0.00000853 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 R2 2.79498 0.00000 0.00000 0.00001 0.00001 2.79499 R3 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92408 R4 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 R5 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A1 1.84553 0.00010 0.00000 -0.00001 -0.00000 1.84553 A2 1.80690 0.00032 0.00001 0.00000 0.00001 1.80691 A3 1.82001 0.00011 0.00000 -0.00001 -0.00001 1.82000 A4 1.84553 0.00010 0.00000 -0.00001 -0.00000 1.84553 A5 1.82001 0.00011 0.00000 -0.00001 -0.00001 1.82000 A6 1.80690 0.00032 0.00001 0.00000 0.00001 1.80691 D1 0.78540 -0.00078 0.00000 0.00000 0.00000 0.78540 D2 2.68457 -0.00036 0.00001 -0.00000 0.00001 2.68459 D3 2.68457 -0.00036 0.00001 -0.00000 0.00001 2.68458 D4 -1.69944 0.00007 0.00003 -0.00000 0.00003 -1.69941 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.337849D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.479 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0182 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0182 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.7411 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 103.5276 -DE/DX = 0.0003 ! ! A3 A(3,2,5) 104.2787 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 105.741 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 104.2789 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 103.5276 -DE/DX = 0.0003 ! ! D1 D(1,2,3,4) 44.9999 -DE/DX = -0.0008 ! ! D2 D(1,2,3,6) 153.8147 -DE/DX = -0.0004 ! ! D3 D(5,2,3,4) 153.8146 -DE/DX = -0.0004 ! ! D4 D(5,2,3,6) -97.3706 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239719 RMS(Int)= 0.00302637 Iteration 2 RMS(Cart)= 0.00001287 RMS(Int)= 0.00302635 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00302635 Iteration 1 RMS(Cart)= 0.00108087 RMS(Int)= 0.00136588 Iteration 2 RMS(Cart)= 0.00048791 RMS(Int)= 0.00152575 Iteration 3 RMS(Cart)= 0.00022039 RMS(Int)= 0.00168511 Iteration 4 RMS(Cart)= 0.00009958 RMS(Int)= 0.00176992 Iteration 5 RMS(Cart)= 0.00004500 RMS(Int)= 0.00181042 Iteration 6 RMS(Cart)= 0.00002033 RMS(Int)= 0.00182914 Iteration 7 RMS(Cart)= 0.00000919 RMS(Int)= 0.00183768 Iteration 8 RMS(Cart)= 0.00000415 RMS(Int)= 0.00184155 Iteration 9 RMS(Cart)= 0.00000188 RMS(Int)= 0.00184330 Iteration 10 RMS(Cart)= 0.00000085 RMS(Int)= 0.00184410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027804 -0.315701 -0.068204 2 7 0 0.038785 0.048478 0.879681 3 7 0 1.469055 -0.048477 1.243686 4 1 0 1.980668 0.315700 0.442955 5 1 0 -0.409500 -0.675702 1.437622 6 1 0 1.596085 0.675702 1.948046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017618 0.000000 3 N 2.008246 1.479044 0.000000 4 H 2.166544 2.008245 1.017618 0.000000 5 H 1.594617 1.018182 1.989972 2.772209 0.000000 6 H 2.772212 1.989974 1.018182 1.594618 2.471678 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.8835826 24.3436678 22.8446460 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0035456214 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.10D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000268 0.003433 -0.001039 Rot= 1.000000 -0.000226 -0.000000 0.000887 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908329927 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000199347 0.001022903 -0.000706943 2 7 -0.000452943 -0.001797268 0.000057960 3 7 0.000370194 0.001797242 0.000267392 4 1 0.000162781 -0.001022965 -0.000716339 5 1 -0.000240377 0.000215550 0.000523424 6 1 -0.000039002 -0.000215462 0.000574506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001797268 RMS 0.000774793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001306655 RMS 0.000532972 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 47 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45182 R2 0.00360 0.30292 R3 0.00189 0.00847 0.44519 R4 0.00629 0.00360 0.00189 0.45182 R5 0.00189 0.00846 -0.00034 0.00188 0.44518 A1 -0.00478 0.04575 0.00179 -0.00478 0.00179 A2 0.00254 -0.03170 0.00918 0.00254 0.00918 A3 0.01148 0.05639 0.01190 0.01148 0.01190 A4 -0.00477 0.04575 0.00179 -0.00478 0.00179 A5 0.01148 0.05639 0.01190 0.01148 0.01190 A6 0.00254 -0.03170 0.00918 0.00254 0.00919 D1 -0.01044 -0.03342 -0.00336 -0.01044 -0.00336 D2 -0.00045 -0.00321 -0.00063 -0.00045 -0.00063 D3 -0.00045 -0.00321 -0.00063 -0.00045 -0.00063 D4 0.00955 0.02700 0.00210 0.00955 0.00209 A1 A2 A3 A4 A5 A1 0.17021 A2 -0.01514 0.12382 A3 -0.01062 -0.03658 0.17337 A4 0.01021 -0.01514 -0.01062 0.17021 A5 -0.01063 -0.03658 0.01338 -0.01063 0.17338 A6 -0.01513 -0.03619 -0.03658 -0.01514 -0.03659 D1 -0.00292 -0.00618 -0.02071 -0.00293 -0.02071 D2 0.00202 -0.00105 -0.00023 0.00202 -0.00023 D3 0.00203 -0.00105 -0.00024 0.00203 -0.00024 D4 0.00698 0.00408 0.02024 0.00698 0.02025 A6 D1 D2 D3 D4 A6 0.12381 D1 -0.00618 0.02260 D2 -0.00105 -0.00076 0.00251 D3 -0.00105 -0.00076 0.00021 0.00251 D4 0.00408 -0.02182 0.00118 0.00118 0.02649 ITU= 0 Eigenvalues --- 0.03275 0.06599 0.13156 0.16000 0.16000 Eigenvalues --- 0.20210 0.37374 0.44553 0.44553 0.44623 Eigenvalues --- 0.465091000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.82692331D-05 EMin= 3.27507665D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00451596 RMS(Int)= 0.00002235 Iteration 2 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92302 0.00028 0.00000 0.00011 0.00011 1.92313 R2 2.79499 0.00047 0.00000 0.00057 0.00057 2.79556 R3 1.92408 0.00024 0.00000 0.00008 0.00008 1.92416 R4 1.92302 0.00028 0.00000 0.00011 0.00011 1.92313 R5 1.92409 0.00024 0.00000 0.00008 0.00008 1.92417 A1 1.84322 0.00018 0.00000 0.00086 0.00085 1.84407 A2 1.79987 0.00073 0.00000 0.00657 0.00656 1.80644 A3 1.81757 0.00037 0.00000 0.00211 0.00211 1.81968 A4 1.84322 0.00018 0.00000 0.00086 0.00085 1.84407 A5 1.81757 0.00037 0.00000 0.00211 0.00211 1.81968 A6 1.79988 0.00073 0.00000 0.00657 0.00656 1.80644 D1 0.80285 -0.00131 0.00000 0.00000 0.00000 0.80285 D2 2.69254 -0.00031 0.00000 0.00832 0.00832 2.70086 D3 2.69254 -0.00031 0.00000 0.00832 0.00832 2.70086 D4 -1.70096 0.00070 0.00000 0.01664 0.01665 -1.68431 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.007129 0.001800 NO RMS Displacement 0.004517 0.001200 NO Predicted change in Energy=-9.125232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027575 -0.318077 -0.070039 2 7 0 0.039019 0.046701 0.877679 3 7 0 1.469806 -0.046701 1.241816 4 1 0 1.981345 0.318076 0.441233 5 1 0 -0.410672 -0.672266 1.441279 6 1 0 1.595366 0.672266 1.951818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017678 0.000000 3 N 2.009169 1.479348 0.000000 4 H 2.168375 2.009168 1.017677 0.000000 5 H 1.598842 1.018224 1.991812 2.775358 0.000000 6 H 2.775360 1.991813 1.018225 1.598843 2.468319 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.8775709 24.3414070 22.8115437 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9919785145 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000622 -0.002283 -0.002439 Rot= 1.000000 0.000150 -0.000000 -0.000590 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908339047 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000110489 0.000663258 -0.000263198 2 7 -0.000127815 -0.000909158 0.000258112 3 7 -0.000011082 0.000909184 0.000287731 4 1 0.000028721 -0.000663301 -0.000284127 5 1 0.000000598 0.000000876 0.000000994 6 1 -0.000000911 -0.000000859 0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909184 RMS 0.000398746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000733903 RMS 0.000255719 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 47 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.12D-06 DEPred=-9.13D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 8.4853D-01 6.7927D-02 Trust test= 9.99D-01 RLast= 2.26D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45182 R2 0.00359 0.30285 R3 0.00190 0.00847 0.44521 R4 0.00629 0.00359 0.00190 0.45182 R5 0.00190 0.00846 -0.00032 0.00189 0.44520 A1 -0.00478 0.04573 0.00179 -0.00479 0.00178 A2 0.00255 -0.03172 0.00920 0.00255 0.00921 A3 0.01148 0.05638 0.01192 0.01149 0.01192 A4 -0.00478 0.04573 0.00179 -0.00479 0.00179 A5 0.01149 0.05638 0.01192 0.01149 0.01192 A6 0.00255 -0.03172 0.00921 0.00255 0.00921 D1 -0.01047 -0.03342 -0.00341 -0.01046 -0.00340 D2 -0.00046 -0.00324 -0.00065 -0.00046 -0.00065 D3 -0.00046 -0.00323 -0.00064 -0.00046 -0.00064 D4 0.00954 0.02695 0.00212 0.00954 0.00211 A1 A2 A3 A4 A5 A1 0.17020 A2 -0.01515 0.12385 A3 -0.01063 -0.03656 0.17338 A4 0.01020 -0.01516 -0.01063 0.17020 A5 -0.01063 -0.03656 0.01339 -0.01063 0.17339 A6 -0.01514 -0.03615 -0.03657 -0.01515 -0.03657 D1 -0.00291 -0.00624 -0.02074 -0.00292 -0.02075 D2 0.00202 -0.00107 -0.00025 0.00202 -0.00025 D3 0.00203 -0.00107 -0.00025 0.00203 -0.00025 D4 0.00696 0.00409 0.02025 0.00696 0.02025 A6 D1 D2 D3 D4 A6 0.12384 D1 -0.00624 0.02271 D2 -0.00107 -0.00073 0.00251 D3 -0.00107 -0.00073 0.00021 0.00251 D4 0.00409 -0.02187 0.00115 0.00115 0.02647 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03265 0.06566 0.13167 0.16000 0.16000 Eigenvalues --- 0.20207 0.37380 0.44553 0.44553 0.44623 Eigenvalues --- 0.465101000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.26525001D-02 Quartic linear search produced a step of 0.00186. Iteration 1 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92313 0.00000 0.00000 -0.00000 -0.00000 1.92313 R2 2.79556 0.00000 0.00000 0.00001 0.00001 2.79557 R3 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 R4 1.92313 0.00000 0.00000 -0.00000 -0.00000 1.92313 R5 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A1 1.84407 0.00010 0.00000 -0.00000 -0.00000 1.84407 A2 1.80644 0.00030 0.00001 0.00000 0.00002 1.80645 A3 1.81968 0.00010 0.00000 -0.00001 -0.00000 1.81967 A4 1.84407 0.00010 0.00000 -0.00000 -0.00000 1.84407 A5 1.81968 0.00010 0.00000 -0.00001 -0.00001 1.81967 A6 1.80644 0.00030 0.00001 0.00000 0.00002 1.80645 D1 0.80285 -0.00073 0.00000 0.00000 0.00000 0.80285 D2 2.70086 -0.00033 0.00002 -0.00000 0.00002 2.70088 D3 2.70086 -0.00033 0.00002 -0.00000 0.00002 2.70088 D4 -1.68431 0.00007 0.00003 -0.00000 0.00003 -1.68428 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.265550D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0177 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4793 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0182 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0177 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0182 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.6574 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 103.5013 -DE/DX = 0.0003 ! ! A3 A(3,2,5) 104.2598 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 105.6573 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 104.2599 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 103.5013 -DE/DX = 0.0003 ! ! D1 D(1,2,3,4) 45.9999 -DE/DX = -0.0007 ! ! D2 D(1,2,3,6) 154.748 -DE/DX = -0.0003 ! ! D3 D(5,2,3,4) 154.7479 -DE/DX = -0.0003 ! ! D4 D(5,2,3,6) -96.504 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239787 RMS(Int)= 0.00302761 Iteration 2 RMS(Cart)= 0.00001278 RMS(Int)= 0.00302759 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00302759 Iteration 1 RMS(Cart)= 0.00108208 RMS(Int)= 0.00136754 Iteration 2 RMS(Cart)= 0.00048886 RMS(Int)= 0.00152763 Iteration 3 RMS(Cart)= 0.00022099 RMS(Int)= 0.00168735 Iteration 4 RMS(Cart)= 0.00009993 RMS(Int)= 0.00177242 Iteration 5 RMS(Cart)= 0.00004519 RMS(Int)= 0.00181309 Iteration 6 RMS(Cart)= 0.00002044 RMS(Int)= 0.00183189 Iteration 7 RMS(Cart)= 0.00000924 RMS(Int)= 0.00184048 Iteration 8 RMS(Cart)= 0.00000418 RMS(Int)= 0.00184438 Iteration 9 RMS(Cart)= 0.00000189 RMS(Int)= 0.00184615 Iteration 10 RMS(Cart)= 0.00000086 RMS(Int)= 0.00184695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027500 -0.322550 -0.068046 2 7 0 0.039403 0.049384 0.876868 3 7 0 1.469857 -0.049384 1.240920 4 1 0 1.980325 0.322549 0.442948 5 1 0 -0.410522 -0.669605 1.440251 6 1 0 1.595726 0.669605 1.950844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017680 0.000000 3 N 2.007508 1.479353 0.000000 4 H 2.169937 2.007507 1.017680 0.000000 5 H 1.594401 1.018223 1.990033 2.774011 0.000000 6 H 2.774013 1.990035 1.018224 1.594402 2.465608 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.8248650 24.3451757 22.8376720 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0003683465 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.11D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000277 0.003428 -0.001074 Rot= 1.000000 -0.000225 -0.000000 0.000886 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908307348 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000194167 0.000975595 -0.000698627 2 7 -0.000443218 -0.001736455 0.000051029 3 7 0.000364963 0.001736418 0.000256624 4 1 0.000163337 -0.000975576 -0.000706573 5 1 -0.000239487 0.000220415 0.000523429 6 1 -0.000039762 -0.000220397 0.000574118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001736455 RMS 0.000750683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001260806 RMS 0.000519358 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 48 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45182 R2 0.00359 0.30285 R3 0.00190 0.00847 0.44521 R4 0.00629 0.00359 0.00190 0.45182 R5 0.00190 0.00846 -0.00032 0.00189 0.44520 A1 -0.00478 0.04573 0.00179 -0.00479 0.00178 A2 0.00255 -0.03172 0.00920 0.00255 0.00921 A3 0.01148 0.05638 0.01192 0.01149 0.01192 A4 -0.00478 0.04573 0.00179 -0.00479 0.00179 A5 0.01149 0.05638 0.01192 0.01149 0.01192 A6 0.00255 -0.03172 0.00921 0.00255 0.00921 D1 -0.01047 -0.03342 -0.00341 -0.01046 -0.00340 D2 -0.00046 -0.00324 -0.00065 -0.00046 -0.00065 D3 -0.00046 -0.00323 -0.00064 -0.00046 -0.00064 D4 0.00954 0.02695 0.00212 0.00954 0.00211 A1 A2 A3 A4 A5 A1 0.17020 A2 -0.01515 0.12385 A3 -0.01063 -0.03656 0.17338 A4 0.01020 -0.01516 -0.01063 0.17020 A5 -0.01063 -0.03656 0.01339 -0.01063 0.17339 A6 -0.01514 -0.03615 -0.03657 -0.01515 -0.03657 D1 -0.00291 -0.00624 -0.02074 -0.00292 -0.02075 D2 0.00202 -0.00107 -0.00025 0.00202 -0.00025 D3 0.00203 -0.00107 -0.00025 0.00203 -0.00025 D4 0.00696 0.00409 0.02025 0.00696 0.02025 A6 D1 D2 D3 D4 A6 0.12384 D1 -0.00624 0.02271 D2 -0.00107 -0.00073 0.00251 D3 -0.00107 -0.00073 0.00021 0.00251 D4 0.00409 -0.02187 0.00115 0.00115 0.02647 ITU= 0 Eigenvalues --- 0.03273 0.06610 0.13152 0.16000 0.16000 Eigenvalues --- 0.20208 0.37365 0.44553 0.44553 0.44625 Eigenvalues --- 0.465111000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.83658936D-05 EMin= 3.27255408D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00452914 RMS(Int)= 0.00002252 Iteration 2 RMS(Cart)= 0.00001922 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92314 0.00028 0.00000 0.00011 0.00011 1.92325 R2 2.79557 0.00047 0.00000 0.00055 0.00055 2.79612 R3 1.92416 0.00024 0.00000 0.00008 0.00008 1.92424 R4 1.92314 0.00028 0.00000 0.00011 0.00011 1.92325 R5 1.92416 0.00024 0.00000 0.00008 0.00008 1.92424 A1 1.84176 0.00018 0.00000 0.00089 0.00088 1.84264 A2 1.79940 0.00071 0.00000 0.00660 0.00659 1.80599 A3 1.81725 0.00036 0.00000 0.00212 0.00212 1.81936 A4 1.84176 0.00018 0.00000 0.00088 0.00088 1.84264 A5 1.81725 0.00036 0.00000 0.00212 0.00212 1.81937 A6 1.79941 0.00071 0.00000 0.00660 0.00659 1.80600 D1 0.82030 -0.00126 0.00000 0.00000 0.00000 0.82030 D2 2.70883 -0.00028 0.00000 0.00835 0.00836 2.71719 D3 2.70883 -0.00028 0.00000 0.00835 0.00836 2.71719 D4 -1.68582 0.00069 0.00000 0.01671 0.01671 -1.66911 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.007093 0.001800 NO RMS Displacement 0.004530 0.001200 NO Predicted change in Energy=-9.174069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027270 -0.324946 -0.069869 2 7 0 0.039639 0.047587 0.874872 3 7 0 1.470604 -0.047586 1.239054 4 1 0 1.980995 0.324945 0.441236 5 1 0 -0.411679 -0.666128 1.443895 6 1 0 1.595000 0.666128 1.954598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017739 0.000000 3 N 2.008441 1.479645 0.000000 4 H 2.171800 2.008440 1.017739 0.000000 5 H 1.598643 1.018265 1.991869 2.777128 0.000000 6 H 2.777130 1.991871 1.018266 1.598644 2.462211 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.8195270 24.3432071 22.8047458 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9889450497 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000621 -0.002309 -0.002432 Rot= 1.000000 0.000152 -0.000000 -0.000597 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908316518 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000105009 0.000617199 -0.000250907 2 7 -0.000121454 -0.000844921 0.000246027 3 7 -0.000010881 0.000844940 0.000274056 4 1 0.000027630 -0.000617153 -0.000270718 5 1 0.000000541 0.000000972 0.000000994 6 1 -0.000000845 -0.000001039 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844940 RMS 0.000371795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685356 RMS 0.000238882 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 48 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.17D-06 DEPred=-9.17D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 8.4853D-01 6.8188D-02 Trust test= 9.99D-01 RLast= 2.27D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45182 R2 0.00357 0.30279 R3 0.00191 0.00847 0.44523 R4 0.00630 0.00357 0.00191 0.45182 R5 0.00191 0.00847 -0.00030 0.00191 0.44522 A1 -0.00479 0.04570 0.00178 -0.00480 0.00178 A2 0.00256 -0.03173 0.00923 0.00257 0.00923 A3 0.01149 0.05637 0.01193 0.01149 0.01193 A4 -0.00479 0.04570 0.00178 -0.00480 0.00178 A5 0.01149 0.05637 0.01193 0.01150 0.01193 A6 0.00256 -0.03173 0.00924 0.00257 0.00924 D1 -0.01049 -0.03343 -0.00345 -0.01049 -0.00345 D2 -0.00048 -0.00326 -0.00066 -0.00048 -0.00066 D3 -0.00048 -0.00326 -0.00065 -0.00048 -0.00065 D4 0.00954 0.02690 0.00214 0.00954 0.00213 A1 A2 A3 A4 A5 A1 0.17019 A2 -0.01516 0.12388 A3 -0.01064 -0.03654 0.17339 A4 0.01019 -0.01517 -0.01064 0.17019 A5 -0.01064 -0.03655 0.01340 -0.01064 0.17340 A6 -0.01516 -0.03612 -0.03655 -0.01516 -0.03655 D1 -0.00290 -0.00630 -0.02078 -0.00290 -0.02078 D2 0.00201 -0.00110 -0.00026 0.00201 -0.00026 D3 0.00202 -0.00110 -0.00026 0.00202 -0.00026 D4 0.00694 0.00411 0.02025 0.00694 0.02026 A6 D1 D2 D3 D4 A6 0.12387 D1 -0.00630 0.02281 D2 -0.00110 -0.00070 0.00251 D3 -0.00110 -0.00070 0.00021 0.00251 D4 0.00411 -0.02192 0.00111 0.00111 0.02644 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03262 0.06577 0.13163 0.16000 0.16000 Eigenvalues --- 0.20205 0.37370 0.44553 0.44553 0.44625 Eigenvalues --- 0.465131000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.26214707D-02 Quartic linear search produced a step of 0.00203. Iteration 1 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92325 0.00000 0.00000 -0.00000 -0.00000 1.92325 R2 2.79612 0.00000 0.00000 0.00001 0.00001 2.79613 R3 1.92424 -0.00000 0.00000 -0.00000 -0.00000 1.92424 R4 1.92325 0.00000 0.00000 -0.00000 -0.00000 1.92325 R5 1.92424 -0.00000 0.00000 -0.00000 -0.00000 1.92424 A1 1.84264 0.00009 0.00000 -0.00000 -0.00000 1.84264 A2 1.80599 0.00028 0.00001 0.00000 0.00002 1.80601 A3 1.81936 0.00009 0.00000 -0.00001 -0.00000 1.81936 A4 1.84264 0.00009 0.00000 -0.00000 -0.00000 1.84264 A5 1.81937 0.00009 0.00000 -0.00001 -0.00000 1.81936 A6 1.80600 0.00028 0.00001 0.00000 0.00002 1.80601 D1 0.82030 -0.00069 0.00000 0.00000 0.00000 0.82030 D2 2.71719 -0.00031 0.00002 -0.00000 0.00002 2.71721 D3 2.71719 -0.00031 0.00002 -0.00000 0.00002 2.71721 D4 -1.66911 0.00006 0.00003 -0.00000 0.00003 -1.66908 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.193238D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0177 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4796 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0183 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0177 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0183 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.5756 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 103.4758 -DE/DX = 0.0003 ! ! A3 A(3,2,5) 104.2419 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 105.5755 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 104.242 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 103.4759 -DE/DX = 0.0003 ! ! D1 D(1,2,3,4) 46.9999 -DE/DX = -0.0007 ! ! D2 D(1,2,3,6) 155.6835 -DE/DX = -0.0003 ! ! D3 D(5,2,3,4) 155.6834 -DE/DX = -0.0003 ! ! D4 D(5,2,3,6) -95.633 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239862 RMS(Int)= 0.00302881 Iteration 2 RMS(Cart)= 0.00001270 RMS(Int)= 0.00302879 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00302879 Iteration 1 RMS(Cart)= 0.00108330 RMS(Int)= 0.00136915 Iteration 2 RMS(Cart)= 0.00048979 RMS(Int)= 0.00152944 Iteration 3 RMS(Cart)= 0.00022159 RMS(Int)= 0.00168951 Iteration 4 RMS(Cart)= 0.00010028 RMS(Int)= 0.00177484 Iteration 5 RMS(Cart)= 0.00004539 RMS(Int)= 0.00181567 Iteration 6 RMS(Cart)= 0.00002054 RMS(Int)= 0.00183456 Iteration 7 RMS(Cart)= 0.00000930 RMS(Int)= 0.00184320 Iteration 8 RMS(Cart)= 0.00000421 RMS(Int)= 0.00184712 Iteration 9 RMS(Cart)= 0.00000191 RMS(Int)= 0.00184890 Iteration 10 RMS(Cart)= 0.00000086 RMS(Int)= 0.00184971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027238 -0.329407 -0.067838 2 7 0 0.040033 0.050264 0.874034 3 7 0 1.470659 -0.050264 1.238130 4 1 0 1.979996 0.329406 0.443005 5 1 0 -0.411507 -0.663471 1.442854 6 1 0 1.595347 0.663471 1.953601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017741 0.000000 3 N 2.006780 1.479650 0.000000 4 H 2.173473 2.006780 1.017741 0.000000 5 H 1.594192 1.018264 1.990096 2.775750 0.000000 6 H 2.775753 1.990098 1.018265 1.594194 2.459492 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.7676772 24.3466968 22.8310425 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9973291291 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.11D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000286 0.003423 -0.001109 Rot= 1.000000 -0.000225 -0.000000 0.000884 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908286274 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000188868 0.000930225 -0.000690199 2 7 -0.000433609 -0.001678589 0.000044041 3 7 0.000359862 0.001678543 0.000245861 4 1 0.000163944 -0.000930120 -0.000696641 5 1 -0.000238598 0.000225247 0.000523308 6 1 -0.000040468 -0.000225307 0.000573630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001678589 RMS 0.000727733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001216844 RMS 0.000506419 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 49 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45182 R2 0.00357 0.30279 R3 0.00191 0.00847 0.44523 R4 0.00630 0.00357 0.00191 0.45182 R5 0.00191 0.00847 -0.00030 0.00191 0.44522 A1 -0.00479 0.04570 0.00178 -0.00480 0.00178 A2 0.00256 -0.03173 0.00923 0.00257 0.00923 A3 0.01149 0.05637 0.01193 0.01149 0.01193 A4 -0.00479 0.04570 0.00178 -0.00480 0.00178 A5 0.01149 0.05637 0.01193 0.01150 0.01193 A6 0.00256 -0.03173 0.00924 0.00257 0.00924 D1 -0.01049 -0.03343 -0.00345 -0.01049 -0.00345 D2 -0.00048 -0.00326 -0.00066 -0.00048 -0.00066 D3 -0.00048 -0.00326 -0.00065 -0.00048 -0.00065 D4 0.00954 0.02690 0.00214 0.00954 0.00213 A1 A2 A3 A4 A5 A1 0.17019 A2 -0.01516 0.12388 A3 -0.01064 -0.03654 0.17339 A4 0.01019 -0.01517 -0.01064 0.17019 A5 -0.01064 -0.03655 0.01340 -0.01064 0.17340 A6 -0.01516 -0.03612 -0.03655 -0.01516 -0.03655 D1 -0.00290 -0.00630 -0.02078 -0.00290 -0.02078 D2 0.00201 -0.00110 -0.00026 0.00201 -0.00026 D3 0.00202 -0.00110 -0.00026 0.00202 -0.00026 D4 0.00694 0.00411 0.02025 0.00694 0.02026 A6 D1 D2 D3 D4 A6 0.12387 D1 -0.00630 0.02281 D2 -0.00110 -0.00070 0.00251 D3 -0.00110 -0.00070 0.00021 0.00251 D4 0.00411 -0.02192 0.00111 0.00111 0.02644 ITU= 0 Eigenvalues --- 0.03269 0.06621 0.13149 0.16000 0.16000 Eigenvalues --- 0.20205 0.37355 0.44553 0.44553 0.44627 Eigenvalues --- 0.465141000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.84623462D-05 EMin= 3.26943504D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00454250 RMS(Int)= 0.00002270 Iteration 2 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92325 0.00028 0.00000 0.00011 0.00011 1.92336 R2 2.79613 0.00046 0.00000 0.00053 0.00053 2.79666 R3 1.92424 0.00024 0.00000 0.00008 0.00008 1.92432 R4 1.92325 0.00028 0.00000 0.00011 0.00011 1.92336 R5 1.92424 0.00024 0.00000 0.00008 0.00008 1.92432 A1 1.84034 0.00018 0.00000 0.00091 0.00091 1.84125 A2 1.79895 0.00069 0.00000 0.00663 0.00662 1.80556 A3 1.81694 0.00035 0.00000 0.00213 0.00213 1.81907 A4 1.84034 0.00018 0.00000 0.00091 0.00091 1.84125 A5 1.81694 0.00035 0.00000 0.00213 0.00213 1.81907 A6 1.79895 0.00069 0.00000 0.00663 0.00662 1.80557 D1 0.83776 -0.00122 0.00000 0.00000 0.00000 0.83776 D2 2.72517 -0.00026 0.00000 0.00838 0.00839 2.73356 D3 2.72517 -0.00026 0.00000 0.00838 0.00839 2.73355 D4 -1.67061 0.00069 0.00000 0.01677 0.01677 -1.65383 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.007056 0.001800 NO RMS Displacement 0.004543 0.001200 NO Predicted change in Energy=-9.222790D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027008 -0.331823 -0.069649 2 7 0 0.040269 0.048446 0.872044 3 7 0 1.471402 -0.048446 1.236269 4 1 0 1.980660 0.331823 0.441304 5 1 0 -0.412649 -0.659953 1.446483 6 1 0 1.594615 0.659953 1.957335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017800 0.000000 3 N 2.007725 1.479929 0.000000 4 H 2.175369 2.007724 1.017800 0.000000 5 H 1.598451 1.018305 1.991929 2.778836 0.000000 6 H 2.778839 1.991930 1.018305 1.598452 2.456059 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.7631112 24.3450083 22.7982867 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9860474416 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000619 -0.002337 -0.002425 Rot= 1.000000 0.000154 -0.000000 -0.000604 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908295493 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000099526 0.000573104 -0.000238584 2 7 -0.000115095 -0.000783583 0.000233904 3 7 -0.000010663 0.000783593 0.000260353 4 1 0.000026531 -0.000572962 -0.000257272 5 1 0.000000485 0.000001066 0.000000990 6 1 -0.000000783 -0.000001217 0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783593 RMS 0.000345955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638698 RMS 0.000222690 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 49 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.22D-06 DEPred=-9.22D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 8.4853D-01 6.8454D-02 Trust test= 1.00D+00 RLast= 2.28D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45183 R2 0.00355 0.30273 R3 0.00193 0.00848 0.44525 R4 0.00630 0.00356 0.00192 0.45183 R5 0.00193 0.00847 -0.00028 0.00192 0.44524 A1 -0.00480 0.04568 0.00178 -0.00481 0.00178 A2 0.00258 -0.03174 0.00926 0.00258 0.00926 A3 0.01150 0.05636 0.01195 0.01150 0.01195 A4 -0.00480 0.04568 0.00178 -0.00481 0.00178 A5 0.01150 0.05636 0.01195 0.01150 0.01195 A6 0.00258 -0.03174 0.00927 0.00258 0.00927 D1 -0.01052 -0.03343 -0.00350 -0.01052 -0.00349 D2 -0.00049 -0.00329 -0.00067 -0.00049 -0.00067 D3 -0.00049 -0.00329 -0.00067 -0.00049 -0.00067 D4 0.00954 0.02685 0.00216 0.00954 0.00216 A1 A2 A3 A4 A5 A1 0.17019 A2 -0.01518 0.12392 A3 -0.01065 -0.03653 0.17340 A4 0.01019 -0.01518 -0.01065 0.17019 A5 -0.01065 -0.03653 0.01340 -0.01065 0.17341 A6 -0.01517 -0.03609 -0.03654 -0.01517 -0.03654 D1 -0.00289 -0.00636 -0.02081 -0.00289 -0.02081 D2 0.00201 -0.00112 -0.00028 0.00201 -0.00028 D3 0.00202 -0.00112 -0.00028 0.00202 -0.00028 D4 0.00691 0.00412 0.02025 0.00691 0.02026 A6 D1 D2 D3 D4 A6 0.12391 D1 -0.00636 0.02292 D2 -0.00112 -0.00067 0.00250 D3 -0.00112 -0.00067 0.00020 0.00250 D4 0.00412 -0.02196 0.00108 0.00108 0.02641 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03258 0.06588 0.13161 0.16000 0.16000 Eigenvalues --- 0.20203 0.37360 0.44553 0.44553 0.44627 Eigenvalues --- 0.465161000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.25843790D-02 Quartic linear search produced a step of 0.00222. Iteration 1 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92336 0.00000 0.00000 -0.00000 -0.00000 1.92336 R2 2.79666 0.00000 0.00000 0.00001 0.00001 2.79667 R3 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92432 R4 1.92336 0.00000 0.00000 -0.00000 -0.00000 1.92336 R5 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92432 A1 1.84125 0.00008 0.00000 -0.00000 -0.00000 1.84125 A2 1.80556 0.00026 0.00001 0.00000 0.00002 1.80558 A3 1.81907 0.00009 0.00000 -0.00001 -0.00000 1.81907 A4 1.84125 0.00008 0.00000 -0.00000 -0.00000 1.84125 A5 1.81907 0.00009 0.00000 -0.00001 -0.00000 1.81907 A6 1.80557 0.00026 0.00001 0.00000 0.00002 1.80558 D1 0.83776 -0.00064 0.00000 0.00000 0.00000 0.83776 D2 2.73356 -0.00029 0.00002 0.00000 0.00002 2.73358 D3 2.73355 -0.00029 0.00002 -0.00000 0.00002 2.73357 D4 -1.65383 0.00006 0.00004 -0.00000 0.00004 -1.65379 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.120976D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0178 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4799 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0183 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0178 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0183 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.4957 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 103.4512 -DE/DX = 0.0003 ! ! A3 A(3,2,5) 104.2251 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 105.4957 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 104.2252 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 103.4513 -DE/DX = 0.0003 ! ! D1 D(1,2,3,4) 47.9999 -DE/DX = -0.0006 ! ! D2 D(1,2,3,6) 156.6212 -DE/DX = -0.0003 ! ! D3 D(5,2,3,4) 156.6211 -DE/DX = -0.0003 ! ! D4 D(5,2,3,6) -94.7575 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239943 RMS(Int)= 0.00302996 Iteration 2 RMS(Cart)= 0.00001262 RMS(Int)= 0.00302994 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00302994 Iteration 1 RMS(Cart)= 0.00108451 RMS(Int)= 0.00137070 Iteration 2 RMS(Cart)= 0.00049071 RMS(Int)= 0.00153120 Iteration 3 RMS(Cart)= 0.00022217 RMS(Int)= 0.00169160 Iteration 4 RMS(Cart)= 0.00010062 RMS(Int)= 0.00177718 Iteration 5 RMS(Cart)= 0.00004557 RMS(Int)= 0.00181816 Iteration 6 RMS(Cart)= 0.00002064 RMS(Int)= 0.00183714 Iteration 7 RMS(Cart)= 0.00000935 RMS(Int)= 0.00184582 Iteration 8 RMS(Cart)= 0.00000424 RMS(Int)= 0.00184977 Iteration 9 RMS(Cart)= 0.00000192 RMS(Int)= 0.00185156 Iteration 10 RMS(Cart)= 0.00000087 RMS(Int)= 0.00185237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027019 -0.336273 -0.067580 2 7 0 0.040673 0.051117 0.871179 3 7 0 1.471461 -0.051117 1.235316 4 1 0 1.979681 0.336272 0.443127 5 1 0 -0.412454 -0.657300 1.445428 6 1 0 1.594948 0.657301 1.956315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017802 0.000000 3 N 2.006065 1.479934 0.000000 4 H 2.177151 2.006064 1.017802 0.000000 5 H 1.593993 1.018304 1.990162 2.777428 0.000000 6 H 2.777430 1.990163 1.018304 1.593994 2.453333 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.7120813 24.3482245 22.8247504 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9944262860 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.11D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000294 0.003417 -0.001144 Rot= 1.000000 -0.000225 -0.000000 0.000883 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908266645 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000183478 0.000886807 -0.000681720 2 7 -0.000424148 -0.001623676 0.000037053 3 7 0.000354893 0.001623626 0.000235171 4 1 0.000164607 -0.000886616 -0.000686610 5 1 -0.000237712 0.000230047 0.000523064 6 1 -0.000041117 -0.000230187 0.000573041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623676 RMS 0.000705949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001174799 RMS 0.000494160 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 50 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45183 R2 0.00355 0.30273 R3 0.00193 0.00848 0.44525 R4 0.00630 0.00356 0.00192 0.45183 R5 0.00193 0.00847 -0.00028 0.00192 0.44524 A1 -0.00480 0.04568 0.00178 -0.00481 0.00178 A2 0.00258 -0.03174 0.00926 0.00258 0.00926 A3 0.01150 0.05636 0.01195 0.01150 0.01195 A4 -0.00480 0.04568 0.00178 -0.00481 0.00178 A5 0.01150 0.05636 0.01195 0.01150 0.01195 A6 0.00258 -0.03174 0.00927 0.00258 0.00927 D1 -0.01052 -0.03343 -0.00350 -0.01052 -0.00349 D2 -0.00049 -0.00329 -0.00067 -0.00049 -0.00067 D3 -0.00049 -0.00329 -0.00067 -0.00049 -0.00067 D4 0.00954 0.02685 0.00216 0.00954 0.00216 A1 A2 A3 A4 A5 A1 0.17019 A2 -0.01518 0.12392 A3 -0.01065 -0.03653 0.17340 A4 0.01019 -0.01518 -0.01065 0.17019 A5 -0.01065 -0.03653 0.01340 -0.01065 0.17341 A6 -0.01517 -0.03609 -0.03654 -0.01517 -0.03654 D1 -0.00289 -0.00636 -0.02081 -0.00289 -0.02081 D2 0.00201 -0.00112 -0.00028 0.00201 -0.00028 D3 0.00202 -0.00112 -0.00028 0.00202 -0.00028 D4 0.00691 0.00412 0.02025 0.00691 0.02026 A6 D1 D2 D3 D4 A6 0.12391 D1 -0.00636 0.02292 D2 -0.00112 -0.00067 0.00250 D3 -0.00112 -0.00067 0.00020 0.00250 D4 0.00412 -0.02196 0.00108 0.00108 0.02641 ITU= 0 Eigenvalues --- 0.03266 0.06632 0.13146 0.16000 0.16000 Eigenvalues --- 0.20203 0.37345 0.44553 0.44553 0.44629 Eigenvalues --- 0.465171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.85586683D-05 EMin= 3.26571058D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00455605 RMS(Int)= 0.00002287 Iteration 2 RMS(Cart)= 0.00001961 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92337 0.00028 0.00000 0.00011 0.00011 1.92348 R2 2.79667 0.00046 0.00000 0.00050 0.00050 2.79717 R3 1.92432 0.00024 0.00000 0.00007 0.00007 1.92439 R4 1.92337 0.00028 0.00000 0.00011 0.00011 1.92348 R5 1.92432 0.00024 0.00000 0.00007 0.00007 1.92439 A1 1.83895 0.00017 0.00000 0.00095 0.00094 1.83989 A2 1.79851 0.00068 0.00000 0.00665 0.00664 1.80515 A3 1.81666 0.00034 0.00000 0.00214 0.00214 1.81880 A4 1.83895 0.00017 0.00000 0.00095 0.00094 1.83989 A5 1.81666 0.00034 0.00000 0.00214 0.00214 1.81880 A6 1.79851 0.00068 0.00000 0.00665 0.00664 1.80515 D1 0.85521 -0.00117 0.00000 0.00000 0.00000 0.85521 D2 2.74154 -0.00024 0.00000 0.00842 0.00842 2.74996 D3 2.74154 -0.00024 0.00000 0.00842 0.00842 2.74996 D4 -1.65531 0.00069 0.00000 0.01683 0.01684 -1.63847 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.007018 0.001800 NO RMS Displacement 0.004557 0.001200 NO Predicted change in Energy=-9.271433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026790 -0.338710 -0.069379 2 7 0 0.040911 0.049279 0.869195 3 7 0 1.472201 -0.049278 1.233460 4 1 0 1.980339 0.338709 0.441437 5 1 0 -0.413582 -0.653740 1.449043 6 1 0 1.594210 0.653741 1.960029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017860 0.000000 3 N 2.007021 1.480201 0.000000 4 H 2.179082 2.007020 1.017860 0.000000 5 H 1.598267 1.018343 1.991991 2.780483 0.000000 6 H 2.780485 1.991992 1.018344 1.598268 2.449866 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.7083850 24.3468039 22.7921590 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9832839077 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000617 -0.002365 -0.002418 Rot= 1.000000 0.000155 -0.000000 -0.000611 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908275914 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000094065 0.000530982 -0.000226284 2 7 -0.000108770 -0.000725148 0.000221794 3 7 -0.000010425 0.000725147 0.000246682 4 1 0.000025425 -0.000530747 -0.000243848 5 1 0.000000430 0.000001158 0.000000984 6 1 -0.000000725 -0.000001392 0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725148 RMS 0.000321236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593955 RMS 0.000207153 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 50 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.27D-06 DEPred=-9.27D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 8.4853D-01 6.8723D-02 Trust test= 1.00D+00 RLast= 2.29D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45183 R2 0.00354 0.30267 R3 0.00194 0.00848 0.44527 R4 0.00631 0.00354 0.00194 0.45183 R5 0.00194 0.00848 -0.00026 0.00194 0.44527 A1 -0.00481 0.04566 0.00177 -0.00482 0.00177 A2 0.00259 -0.03175 0.00929 0.00260 0.00929 A3 0.01150 0.05634 0.01196 0.01150 0.01196 A4 -0.00481 0.04566 0.00177 -0.00482 0.00177 A5 0.01150 0.05635 0.01196 0.01151 0.01196 A6 0.00259 -0.03175 0.00930 0.00260 0.00930 D1 -0.01055 -0.03343 -0.00355 -0.01055 -0.00354 D2 -0.00051 -0.00332 -0.00068 -0.00051 -0.00068 D3 -0.00051 -0.00332 -0.00068 -0.00051 -0.00068 D4 0.00954 0.02680 0.00219 0.00954 0.00218 A1 A2 A3 A4 A5 A1 0.17018 A2 -0.01519 0.12395 A3 -0.01066 -0.03652 0.17340 A4 0.01018 -0.01519 -0.01066 0.17018 A5 -0.01066 -0.03652 0.01340 -0.01066 0.17341 A6 -0.01518 -0.03605 -0.03652 -0.01518 -0.03653 D1 -0.00287 -0.00642 -0.02083 -0.00288 -0.02084 D2 0.00200 -0.00114 -0.00029 0.00200 -0.00029 D3 0.00201 -0.00114 -0.00029 0.00201 -0.00029 D4 0.00688 0.00414 0.02025 0.00688 0.02026 A6 D1 D2 D3 D4 A6 0.12394 D1 -0.00642 0.02302 D2 -0.00114 -0.00064 0.00250 D3 -0.00114 -0.00064 0.00020 0.00250 D4 0.00414 -0.02200 0.00104 0.00104 0.02638 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03254 0.06599 0.13158 0.16000 0.16000 Eigenvalues --- 0.20201 0.37350 0.44553 0.44553 0.44629 Eigenvalues --- 0.465201000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.25411168D-02 Quartic linear search produced a step of 0.00241. Iteration 1 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92348 0.00000 0.00000 -0.00000 -0.00000 1.92348 R2 2.79717 0.00000 0.00000 0.00001 0.00001 2.79718 R3 1.92439 -0.00000 0.00000 -0.00000 -0.00000 1.92439 R4 1.92348 0.00000 0.00000 -0.00000 -0.00000 1.92348 R5 1.92439 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A1 1.83989 0.00008 0.00000 -0.00000 0.00000 1.83989 A2 1.80515 0.00024 0.00002 0.00000 0.00002 1.80517 A3 1.81880 0.00008 0.00001 -0.00001 -0.00000 1.81880 A4 1.83989 0.00008 0.00000 -0.00000 0.00000 1.83989 A5 1.81880 0.00008 0.00001 -0.00001 -0.00000 1.81880 A6 1.80515 0.00024 0.00002 0.00000 0.00002 1.80517 D1 0.85521 -0.00059 0.00000 0.00000 0.00000 0.85521 D2 2.74996 -0.00027 0.00002 0.00000 0.00002 2.74998 D3 2.74996 -0.00027 0.00002 0.00000 0.00002 2.74998 D4 -1.63847 0.00005 0.00004 0.00000 0.00004 -1.63843 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.048817D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0179 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4802 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0183 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0179 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0183 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.4179 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 103.4275 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 104.2095 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 105.4178 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 104.2095 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 103.4276 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) 48.9999 -DE/DX = -0.0006 ! ! D2 D(1,2,3,6) 157.5612 -DE/DX = -0.0003 ! ! D3 D(5,2,3,4) 157.5611 -DE/DX = -0.0003 ! ! D4 D(5,2,3,6) -93.8776 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00240030 RMS(Int)= 0.00303108 Iteration 2 RMS(Cart)= 0.00001254 RMS(Int)= 0.00303106 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303106 Iteration 1 RMS(Cart)= 0.00108571 RMS(Int)= 0.00137220 Iteration 2 RMS(Cart)= 0.00049162 RMS(Int)= 0.00153289 Iteration 3 RMS(Cart)= 0.00022274 RMS(Int)= 0.00169361 Iteration 4 RMS(Cart)= 0.00010095 RMS(Int)= 0.00177944 Iteration 5 RMS(Cart)= 0.00004576 RMS(Int)= 0.00182056 Iteration 6 RMS(Cart)= 0.00002074 RMS(Int)= 0.00183963 Iteration 7 RMS(Cart)= 0.00000940 RMS(Int)= 0.00184835 Iteration 8 RMS(Cart)= 0.00000426 RMS(Int)= 0.00185232 Iteration 9 RMS(Cart)= 0.00000193 RMS(Int)= 0.00185413 Iteration 10 RMS(Cart)= 0.00000088 RMS(Int)= 0.00185494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026844 -0.343147 -0.067272 2 7 0 0.041324 0.051943 0.868303 3 7 0 1.472264 -0.051943 1.232479 4 1 0 1.979379 0.343146 0.443314 5 1 0 -0.413364 -0.651093 1.447975 6 1 0 1.594529 0.651093 1.958987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017862 0.000000 3 N 2.005362 1.480205 0.000000 4 H 2.180969 2.005361 1.017862 0.000000 5 H 1.593801 1.018342 1.990230 2.779042 0.000000 6 H 2.779045 1.990231 1.018343 1.593802 2.447133 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.6581384 24.3497522 22.8187882 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9916580701 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.12D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000303 0.003411 -0.001179 Rot= 1.000000 -0.000224 0.000000 0.000881 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908248403 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000178026 0.000845349 -0.000673244 2 7 -0.000414868 -0.001571716 0.000030122 3 7 0.000350058 0.001571663 0.000224618 4 1 0.000165325 -0.000845076 -0.000676542 5 1 -0.000236832 0.000234814 0.000522697 6 1 -0.000041708 -0.000235034 0.000572349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571716 RMS 0.000685330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001134690 RMS 0.000482579 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 51 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45183 R2 0.00354 0.30267 R3 0.00194 0.00848 0.44527 R4 0.00631 0.00354 0.00194 0.45183 R5 0.00194 0.00848 -0.00026 0.00194 0.44527 A1 -0.00481 0.04566 0.00177 -0.00482 0.00177 A2 0.00259 -0.03175 0.00929 0.00260 0.00929 A3 0.01150 0.05634 0.01196 0.01150 0.01196 A4 -0.00481 0.04566 0.00177 -0.00482 0.00177 A5 0.01150 0.05635 0.01196 0.01151 0.01196 A6 0.00259 -0.03175 0.00930 0.00260 0.00930 D1 -0.01055 -0.03343 -0.00355 -0.01055 -0.00354 D2 -0.00051 -0.00332 -0.00068 -0.00051 -0.00068 D3 -0.00051 -0.00332 -0.00068 -0.00051 -0.00068 D4 0.00954 0.02680 0.00219 0.00954 0.00218 A1 A2 A3 A4 A5 A1 0.17018 A2 -0.01519 0.12395 A3 -0.01066 -0.03652 0.17340 A4 0.01018 -0.01519 -0.01066 0.17018 A5 -0.01066 -0.03652 0.01340 -0.01066 0.17341 A6 -0.01518 -0.03605 -0.03652 -0.01518 -0.03653 D1 -0.00287 -0.00642 -0.02083 -0.00288 -0.02084 D2 0.00200 -0.00114 -0.00029 0.00200 -0.00029 D3 0.00201 -0.00114 -0.00029 0.00201 -0.00029 D4 0.00688 0.00414 0.02025 0.00688 0.02026 A6 D1 D2 D3 D4 A6 0.12394 D1 -0.00642 0.02302 D2 -0.00114 -0.00064 0.00250 D3 -0.00114 -0.00064 0.00020 0.00250 D4 0.00414 -0.02200 0.00104 0.00104 0.02638 ITU= 0 Eigenvalues --- 0.03261 0.06642 0.13144 0.16000 0.16000 Eigenvalues --- 0.20201 0.37335 0.44553 0.44553 0.44631 Eigenvalues --- 0.465211000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.86549472D-05 EMin= 3.26136995D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00456981 RMS(Int)= 0.00002305 Iteration 2 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000366 Iteration 1 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92348 0.00028 0.00000 0.00011 0.00011 1.92359 R2 2.79718 0.00045 0.00000 0.00048 0.00048 2.79766 R3 1.92439 0.00024 0.00000 0.00007 0.00007 1.92446 R4 1.92348 0.00028 0.00000 0.00011 0.00011 1.92359 R5 1.92439 0.00024 0.00000 0.00007 0.00007 1.92446 A1 1.83759 0.00017 0.00000 0.00098 0.00097 1.83857 A2 1.79808 0.00066 0.00000 0.00668 0.00667 1.80475 A3 1.81639 0.00034 0.00000 0.00215 0.00215 1.81854 A4 1.83759 0.00017 0.00000 0.00098 0.00097 1.83856 A5 1.81640 0.00034 0.00000 0.00215 0.00215 1.81855 A6 1.79809 0.00066 0.00000 0.00668 0.00667 1.80475 D1 0.87266 -0.00113 0.00000 0.00000 0.00000 0.87266 D2 2.75795 -0.00023 0.00000 0.00845 0.00845 2.76641 D3 2.75795 -0.00023 0.00000 0.00845 0.00845 2.76640 D4 -1.63994 0.00068 0.00000 0.01690 0.01690 -1.62304 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.006980 0.001800 NO RMS Displacement 0.004571 0.001200 NO Predicted change in Energy=-9.320040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026616 -0.345605 -0.069058 2 7 0 0.041563 0.050083 0.866326 3 7 0 1.473000 -0.050082 1.230628 4 1 0 1.980033 0.345604 0.441636 5 1 0 -0.414478 -0.647492 1.451574 6 1 0 1.593787 0.647492 1.962681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017919 0.000000 3 N 2.006331 1.480460 0.000000 4 H 2.182937 2.006330 1.017919 0.000000 5 H 1.598091 1.018381 1.992057 2.782067 0.000000 6 H 2.782069 1.992057 1.018381 1.598092 2.443633 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.6554088 24.3485873 22.7863553 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9806526314 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.15D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000615 -0.002394 -0.002411 Rot= 1.000000 0.000157 -0.000000 -0.000618 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908257722 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000088654 0.000490836 -0.000214057 2 7 -0.000102506 -0.000669608 0.000209751 3 7 -0.000010169 0.000669595 0.000233102 4 1 0.000024316 -0.000490513 -0.000230507 5 1 0.000000376 0.000001250 0.000000978 6 1 -0.000000671 -0.000001559 0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669608 RMS 0.000297640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551144 RMS 0.000192278 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 51 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.32D-06 DEPred=-9.32D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 8.4853D-01 6.8998D-02 Trust test= 1.00D+00 RLast= 2.30D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45184 R2 0.00353 0.30262 R3 0.00196 0.00849 0.44530 R4 0.00631 0.00353 0.00196 0.45184 R5 0.00196 0.00849 -0.00023 0.00196 0.44529 A1 -0.00482 0.04563 0.00177 -0.00483 0.00176 A2 0.00261 -0.03176 0.00932 0.00261 0.00933 A3 0.01150 0.05633 0.01197 0.01151 0.01198 A4 -0.00482 0.04563 0.00177 -0.00483 0.00177 A5 0.01151 0.05633 0.01198 0.01151 0.01198 A6 0.00261 -0.03176 0.00933 0.00261 0.00933 D1 -0.01059 -0.03344 -0.00360 -0.01059 -0.00360 D2 -0.00052 -0.00335 -0.00070 -0.00052 -0.00070 D3 -0.00052 -0.00335 -0.00069 -0.00052 -0.00069 D4 0.00954 0.02674 0.00221 0.00954 0.00221 A1 A2 A3 A4 A5 A1 0.17017 A2 -0.01521 0.12399 A3 -0.01067 -0.03650 0.17340 A4 0.01017 -0.01521 -0.01067 0.17017 A5 -0.01067 -0.03651 0.01341 -0.01067 0.17341 A6 -0.01520 -0.03602 -0.03651 -0.01520 -0.03651 D1 -0.00286 -0.00649 -0.02086 -0.00286 -0.02086 D2 0.00199 -0.00117 -0.00031 0.00199 -0.00031 D3 0.00200 -0.00117 -0.00031 0.00200 -0.00031 D4 0.00685 0.00415 0.02024 0.00685 0.02025 A6 D1 D2 D3 D4 A6 0.12398 D1 -0.00649 0.02312 D2 -0.00117 -0.00061 0.00250 D3 -0.00117 -0.00061 0.00020 0.00250 D4 0.00415 -0.02204 0.00100 0.00100 0.02634 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03249 0.06609 0.13156 0.16000 0.16000 Eigenvalues --- 0.20198 0.37340 0.44553 0.44553 0.44631 Eigenvalues --- 0.465241000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.24915589D-02 Quartic linear search produced a step of 0.00260. Iteration 1 RMS(Cart)= 0.00001228 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92359 0.00000 0.00000 -0.00000 -0.00000 1.92359 R2 2.79766 0.00000 0.00000 0.00000 0.00001 2.79767 R3 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 R4 1.92359 0.00000 0.00000 -0.00000 -0.00000 1.92359 R5 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A1 1.83857 0.00007 0.00000 -0.00000 0.00000 1.83857 A2 1.80475 0.00022 0.00002 0.00000 0.00002 1.80477 A3 1.81854 0.00008 0.00001 -0.00001 -0.00000 1.81854 A4 1.83856 0.00007 0.00000 -0.00000 0.00000 1.83857 A5 1.81855 0.00008 0.00001 -0.00001 -0.00000 1.81854 A6 1.80475 0.00022 0.00002 0.00000 0.00002 1.80477 D1 0.87266 -0.00055 0.00000 0.00000 0.00000 0.87266 D2 2.76641 -0.00025 0.00002 0.00000 0.00002 2.76643 D3 2.76640 -0.00025 0.00002 0.00000 0.00002 2.76643 D4 -1.62304 0.00005 0.00004 0.00000 0.00004 -1.62299 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-9.768032D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0179 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4805 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0184 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0179 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0184 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.3421 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 103.4046 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 104.1949 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 105.342 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 104.195 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 103.4047 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) 49.9999 -DE/DX = -0.0006 ! ! D2 D(1,2,3,6) 158.5035 -DE/DX = -0.0003 ! ! D3 D(5,2,3,4) 158.5033 -DE/DX = -0.0003 ! ! D4 D(5,2,3,6) -92.9931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00240122 RMS(Int)= 0.00303215 Iteration 2 RMS(Cart)= 0.00001246 RMS(Int)= 0.00303213 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303213 Iteration 1 RMS(Cart)= 0.00108692 RMS(Int)= 0.00137364 Iteration 2 RMS(Cart)= 0.00049251 RMS(Int)= 0.00153452 Iteration 3 RMS(Cart)= 0.00022330 RMS(Int)= 0.00169555 Iteration 4 RMS(Cart)= 0.00010127 RMS(Int)= 0.00178161 Iteration 5 RMS(Cart)= 0.00004593 RMS(Int)= 0.00182288 Iteration 6 RMS(Cart)= 0.00002084 RMS(Int)= 0.00184202 Iteration 7 RMS(Cart)= 0.00000945 RMS(Int)= 0.00185079 Iteration 8 RMS(Cart)= 0.00000429 RMS(Int)= 0.00185478 Iteration 9 RMS(Cart)= 0.00000194 RMS(Int)= 0.00185659 Iteration 10 RMS(Cart)= 0.00000088 RMS(Int)= 0.00185742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026711 -0.350029 -0.066913 2 7 0 0.041986 0.052741 0.865407 3 7 0 1.473068 -0.052741 1.229619 4 1 0 1.979091 0.350029 0.443565 5 1 0 -0.414237 -0.644849 1.450493 6 1 0 1.594092 0.644850 1.961616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017921 0.000000 3 N 2.004673 1.480464 0.000000 4 H 2.184928 2.004671 1.017921 0.000000 5 H 1.593617 1.018379 1.990300 2.780594 0.000000 6 H 2.780596 1.990301 1.018380 1.593619 2.440891 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.6059083 24.3512734 22.8131483 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9890227002 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.12D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000312 0.003405 -0.001214 Rot= 1.000000 -0.000224 0.000000 0.000880 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908231489 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000172537 0.000805850 -0.000664825 2 7 -0.000405798 -0.001522693 0.000023300 3 7 0.000345357 0.001522638 0.000214264 4 1 0.000166102 -0.000805501 -0.000666500 5 1 -0.000235958 0.000239547 0.000522208 6 1 -0.000042240 -0.000239842 0.000571553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522693 RMS 0.000665873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001096530 RMS 0.000471672 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 52 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45184 R2 0.00353 0.30262 R3 0.00196 0.00849 0.44530 R4 0.00631 0.00353 0.00196 0.45184 R5 0.00196 0.00849 -0.00023 0.00196 0.44529 A1 -0.00482 0.04563 0.00177 -0.00483 0.00176 A2 0.00261 -0.03176 0.00932 0.00261 0.00933 A3 0.01150 0.05633 0.01197 0.01151 0.01198 A4 -0.00482 0.04563 0.00177 -0.00483 0.00177 A5 0.01151 0.05633 0.01198 0.01151 0.01198 A6 0.00261 -0.03176 0.00933 0.00261 0.00933 D1 -0.01059 -0.03344 -0.00360 -0.01059 -0.00360 D2 -0.00052 -0.00335 -0.00070 -0.00052 -0.00070 D3 -0.00052 -0.00335 -0.00069 -0.00052 -0.00069 D4 0.00954 0.02674 0.00221 0.00954 0.00221 A1 A2 A3 A4 A5 A1 0.17017 A2 -0.01521 0.12399 A3 -0.01067 -0.03650 0.17340 A4 0.01017 -0.01521 -0.01067 0.17017 A5 -0.01067 -0.03651 0.01341 -0.01067 0.17341 A6 -0.01520 -0.03602 -0.03651 -0.01520 -0.03651 D1 -0.00286 -0.00649 -0.02086 -0.00286 -0.02086 D2 0.00199 -0.00117 -0.00031 0.00199 -0.00031 D3 0.00200 -0.00117 -0.00031 0.00200 -0.00031 D4 0.00685 0.00415 0.02024 0.00685 0.02025 A6 D1 D2 D3 D4 A6 0.12398 D1 -0.00649 0.02312 D2 -0.00117 -0.00061 0.00250 D3 -0.00117 -0.00061 0.00020 0.00250 D4 0.00415 -0.02204 0.00100 0.00100 0.02634 ITU= 0 Eigenvalues --- 0.03256 0.06652 0.13141 0.16000 0.16000 Eigenvalues --- 0.20199 0.37325 0.44553 0.44553 0.44633 Eigenvalues --- 0.465251000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.87412799D-05 EMin= 3.25640067D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00458382 RMS(Int)= 0.00002324 Iteration 2 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000372 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92359 0.00028 0.00000 0.00011 0.00011 1.92370 R2 2.79767 0.00045 0.00000 0.00046 0.00046 2.79813 R3 1.92446 0.00024 0.00000 0.00007 0.00007 1.92453 R4 1.92359 0.00028 0.00000 0.00011 0.00011 1.92370 R5 1.92446 0.00024 0.00000 0.00007 0.00007 1.92453 A1 1.83627 0.00017 0.00000 0.00101 0.00101 1.83728 A2 1.79768 0.00065 0.00000 0.00670 0.00669 1.80437 A3 1.81615 0.00033 0.00000 0.00217 0.00216 1.81831 A4 1.83627 0.00017 0.00000 0.00101 0.00101 1.83728 A5 1.81615 0.00033 0.00000 0.00217 0.00216 1.81831 A6 1.79768 0.00065 0.00000 0.00670 0.00669 1.80437 D1 0.89012 -0.00110 0.00000 0.00000 0.00000 0.89012 D2 2.77441 -0.00021 0.00000 0.00848 0.00849 2.78289 D3 2.77440 -0.00021 0.00000 0.00848 0.00849 2.78289 D4 -1.62449 0.00068 0.00000 0.01697 0.01697 -1.60752 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.006941 0.001800 NO RMS Displacement 0.004585 0.001200 NO Predicted change in Energy=-9.368663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026484 -0.352509 -0.068686 2 7 0 0.042225 0.050859 0.863436 3 7 0 1.473800 -0.050858 1.227773 4 1 0 1.979740 0.352508 0.441899 5 1 0 -0.415337 -0.641206 1.454075 6 1 0 1.593346 0.641207 1.965288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017977 0.000000 3 N 2.005655 1.480707 0.000000 4 H 2.186934 2.005654 1.017977 0.000000 5 H 1.597922 1.018417 1.992125 2.783588 0.000000 6 H 2.783590 1.992126 1.018417 1.597924 2.437361 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.6042424 24.3503517 22.7808680 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9781517933 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.15D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000613 -0.002423 -0.002404 Rot= 1.000000 0.000159 -0.000000 -0.000626 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908240857 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000083314 0.000452661 -0.000201952 2 7 -0.000096329 -0.000616944 0.000197823 3 7 -0.000009894 0.000616918 0.000219667 4 1 0.000023206 -0.000452261 -0.000217303 5 1 0.000000322 0.000001343 0.000000972 6 1 -0.000000620 -0.000001718 0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616944 RMS 0.000275167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510274 RMS 0.000178070 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 52 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.37D-06 DEPred=-9.37D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 8.4853D-01 6.9277D-02 Trust test= 1.00D+00 RLast= 2.31D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45185 R2 0.00352 0.30256 R3 0.00198 0.00850 0.44532 R4 0.00632 0.00352 0.00197 0.45185 R5 0.00198 0.00850 -0.00021 0.00197 0.44532 A1 -0.00484 0.04560 0.00176 -0.00484 0.00176 A2 0.00263 -0.03176 0.00936 0.00263 0.00936 A3 0.01151 0.05631 0.01199 0.01151 0.01199 A4 -0.00483 0.04560 0.00176 -0.00484 0.00176 A5 0.01151 0.05631 0.01199 0.01151 0.01199 A6 0.00263 -0.03176 0.00936 0.00263 0.00937 D1 -0.01062 -0.03344 -0.00365 -0.01062 -0.00365 D2 -0.00054 -0.00338 -0.00071 -0.00054 -0.00071 D3 -0.00054 -0.00338 -0.00071 -0.00054 -0.00071 D4 0.00954 0.02669 0.00224 0.00954 0.00223 A1 A2 A3 A4 A5 A1 0.17016 A2 -0.01522 0.12403 A3 -0.01068 -0.03649 0.17340 A4 0.01016 -0.01522 -0.01068 0.17016 A5 -0.01068 -0.03649 0.01341 -0.01068 0.17341 A6 -0.01521 -0.03598 -0.03650 -0.01521 -0.03650 D1 -0.00284 -0.00655 -0.02088 -0.00284 -0.02089 D2 0.00199 -0.00119 -0.00032 0.00199 -0.00032 D3 0.00199 -0.00119 -0.00032 0.00199 -0.00033 D4 0.00682 0.00416 0.02024 0.00682 0.02024 A6 D1 D2 D3 D4 A6 0.12402 D1 -0.00655 0.02322 D2 -0.00119 -0.00058 0.00249 D3 -0.00119 -0.00058 0.00019 0.00249 D4 0.00417 -0.02208 0.00096 0.00096 0.02630 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03244 0.06619 0.13155 0.16000 0.16000 Eigenvalues --- 0.20196 0.37330 0.44553 0.44553 0.44633 Eigenvalues --- 0.465291000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.24355785D-02 Quartic linear search produced a step of 0.00280. Iteration 1 RMS(Cart)= 0.00001321 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92370 0.00000 0.00000 -0.00000 -0.00000 1.92370 R2 2.79813 0.00000 0.00000 0.00000 0.00000 2.79814 R3 1.92453 -0.00000 0.00000 -0.00000 -0.00000 1.92453 R4 1.92370 0.00000 0.00000 -0.00000 -0.00000 1.92370 R5 1.92453 -0.00000 0.00000 -0.00000 -0.00000 1.92453 A1 1.83728 0.00007 0.00000 0.00000 0.00000 1.83728 A2 1.80437 0.00021 0.00002 0.00000 0.00002 1.80439 A3 1.81831 0.00007 0.00001 -0.00001 0.00000 1.81831 A4 1.83728 0.00007 0.00000 0.00000 0.00000 1.83728 A5 1.81831 0.00007 0.00001 -0.00001 0.00000 1.81831 A6 1.80437 0.00021 0.00002 0.00000 0.00002 1.80439 D1 0.89012 -0.00051 0.00000 0.00000 0.00000 0.89012 D2 2.78289 -0.00023 0.00002 0.00000 0.00002 2.78292 D3 2.78289 -0.00023 0.00002 0.00000 0.00003 2.78292 D4 -1.60752 0.00005 0.00005 0.00000 0.00005 -1.60747 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-9.049926D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4807 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0184 -DE/DX = 0.0 ! ! R4 R(3,4) 1.018 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0184 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.2684 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 103.3826 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 104.1816 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 105.2683 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 104.1816 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 103.3828 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) 50.9999 -DE/DX = -0.0005 ! ! D2 D(1,2,3,6) 159.448 -DE/DX = -0.0002 ! ! D3 D(5,2,3,4) 159.4479 -DE/DX = -0.0002 ! ! D4 D(5,2,3,6) -92.1041 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00240221 RMS(Int)= 0.00303318 Iteration 2 RMS(Cart)= 0.00001238 RMS(Int)= 0.00303316 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303316 Iteration 1 RMS(Cart)= 0.00108811 RMS(Int)= 0.00137502 Iteration 2 RMS(Cart)= 0.00049338 RMS(Int)= 0.00153608 Iteration 3 RMS(Cart)= 0.00022385 RMS(Int)= 0.00169741 Iteration 4 RMS(Cart)= 0.00010159 RMS(Int)= 0.00178369 Iteration 5 RMS(Cart)= 0.00004611 RMS(Int)= 0.00182510 Iteration 6 RMS(Cart)= 0.00002093 RMS(Int)= 0.00184432 Iteration 7 RMS(Cart)= 0.00000950 RMS(Int)= 0.00185312 Iteration 8 RMS(Cart)= 0.00000431 RMS(Int)= 0.00185714 Iteration 9 RMS(Cart)= 0.00000196 RMS(Int)= 0.00185897 Iteration 10 RMS(Cart)= 0.00000089 RMS(Int)= 0.00185980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026620 -0.356919 -0.066504 2 7 0 0.042658 0.053510 0.862490 3 7 0 1.473872 -0.053510 1.226736 4 1 0 1.978816 0.356918 0.443881 5 1 0 -0.415072 -0.638569 1.452982 6 1 0 1.593635 0.638570 1.964201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017979 0.000000 3 N 2.003997 1.480710 0.000000 4 H 2.189025 2.003996 1.017979 0.000000 5 H 1.593442 1.018415 1.990375 2.782081 0.000000 6 H 2.782083 1.990375 1.018416 1.593444 2.434611 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.5554504 24.3527817 22.8078233 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9865183907 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000321 0.003398 -0.001248 Rot= 1.000000 -0.000223 0.000000 0.000878 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908215841 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000167037 0.000768301 -0.000656509 2 7 -0.000396965 -0.001476577 0.000016635 3 7 0.000340791 0.001476522 0.000204165 4 1 0.000166940 -0.000767885 -0.000656540 5 1 -0.000235095 0.000244248 0.000521598 6 1 -0.000042709 -0.000244608 0.000570651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476577 RMS 0.000647565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001060321 RMS 0.000461431 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 53 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45185 R2 0.00352 0.30256 R3 0.00198 0.00850 0.44532 R4 0.00632 0.00352 0.00197 0.45185 R5 0.00198 0.00850 -0.00021 0.00197 0.44532 A1 -0.00484 0.04560 0.00176 -0.00484 0.00176 A2 0.00263 -0.03176 0.00936 0.00263 0.00936 A3 0.01151 0.05631 0.01199 0.01151 0.01199 A4 -0.00483 0.04560 0.00176 -0.00484 0.00176 A5 0.01151 0.05631 0.01199 0.01151 0.01199 A6 0.00263 -0.03176 0.00936 0.00263 0.00937 D1 -0.01062 -0.03344 -0.00365 -0.01062 -0.00365 D2 -0.00054 -0.00338 -0.00071 -0.00054 -0.00071 D3 -0.00054 -0.00338 -0.00071 -0.00054 -0.00071 D4 0.00954 0.02669 0.00224 0.00954 0.00223 A1 A2 A3 A4 A5 A1 0.17016 A2 -0.01522 0.12403 A3 -0.01068 -0.03649 0.17340 A4 0.01016 -0.01522 -0.01068 0.17016 A5 -0.01068 -0.03649 0.01341 -0.01068 0.17341 A6 -0.01521 -0.03598 -0.03650 -0.01521 -0.03650 D1 -0.00284 -0.00655 -0.02088 -0.00284 -0.02089 D2 0.00199 -0.00119 -0.00032 0.00199 -0.00032 D3 0.00199 -0.00119 -0.00032 0.00199 -0.00033 D4 0.00682 0.00416 0.02024 0.00682 0.02024 A6 D1 D2 D3 D4 A6 0.12402 D1 -0.00655 0.02322 D2 -0.00119 -0.00058 0.00249 D3 -0.00119 -0.00058 0.00019 0.00249 D4 0.00417 -0.02208 0.00096 0.00096 0.02630 ITU= 0 Eigenvalues --- 0.03251 0.06662 0.13140 0.16000 0.16000 Eigenvalues --- 0.20196 0.37315 0.44553 0.44553 0.44635 Eigenvalues --- 0.465301000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.88376498D-05 EMin= 3.25079012D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00459810 RMS(Int)= 0.00002343 Iteration 2 RMS(Cart)= 0.00002024 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000378 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92370 0.00028 0.00000 0.00010 0.00010 1.92381 R2 2.79814 0.00044 0.00000 0.00044 0.00044 2.79857 R3 1.92453 0.00024 0.00000 0.00007 0.00007 1.92459 R4 1.92370 0.00028 0.00000 0.00010 0.00010 1.92380 R5 1.92453 0.00024 0.00000 0.00007 0.00007 1.92460 A1 1.83499 0.00017 0.00000 0.00105 0.00104 1.83603 A2 1.79728 0.00063 0.00000 0.00673 0.00672 1.80400 A3 1.81593 0.00033 0.00000 0.00218 0.00217 1.81810 A4 1.83499 0.00017 0.00000 0.00105 0.00104 1.83603 A5 1.81593 0.00033 0.00000 0.00218 0.00217 1.81810 A6 1.79729 0.00063 0.00000 0.00673 0.00672 1.80400 D1 0.90757 -0.00106 0.00000 0.00000 0.00000 0.90757 D2 2.79090 -0.00019 0.00000 0.00852 0.00852 2.79942 D3 2.79090 -0.00019 0.00000 0.00852 0.00852 2.79942 D4 -1.60896 0.00068 0.00000 0.01703 0.01704 -1.59192 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.006963 0.001800 NO RMS Displacement 0.004599 0.001200 NO Predicted change in Energy=-9.417355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026396 -0.359420 -0.068264 2 7 0 0.042898 0.051605 0.860526 3 7 0 1.474600 -0.051605 1.224896 4 1 0 1.979460 0.359419 0.442228 5 1 0 -0.416160 -0.634884 1.456547 6 1 0 1.592887 0.634885 1.967852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018034 0.000000 3 N 2.004994 1.480942 0.000000 4 H 2.191070 2.004992 1.018034 0.000000 5 H 1.597762 1.018451 1.992198 2.785045 0.000000 6 H 2.785047 1.992198 1.018452 1.597764 2.431052 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.5549446 24.3520908 22.7756894 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9757796012 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.15D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000612 -0.002453 -0.002396 Rot= 1.000000 0.000161 -0.000000 -0.000634 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908225260 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000078067 0.000416443 -0.000190012 2 7 -0.000090263 -0.000567121 0.000186056 3 7 -0.000009601 0.000567083 0.000206426 4 1 0.000022099 -0.000415978 -0.000204287 5 1 0.000000270 0.000001439 0.000000967 6 1 -0.000000572 -0.000001867 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567121 RMS 0.000253812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471343 RMS 0.000164529 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 53 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.42D-06 DEPred=-9.42D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 8.4853D-01 6.9561D-02 Trust test= 1.00D+00 RLast= 2.32D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45186 R2 0.00351 0.30251 R3 0.00200 0.00851 0.44535 R4 0.00633 0.00351 0.00199 0.45186 R5 0.00200 0.00851 -0.00018 0.00199 0.44535 A1 -0.00485 0.04558 0.00175 -0.00485 0.00175 A2 0.00265 -0.03177 0.00939 0.00265 0.00940 A3 0.01151 0.05629 0.01200 0.01151 0.01200 A4 -0.00484 0.04558 0.00176 -0.00485 0.00176 A5 0.01151 0.05630 0.01200 0.01152 0.01201 A6 0.00265 -0.03177 0.00940 0.00265 0.00940 D1 -0.01065 -0.03344 -0.00370 -0.01065 -0.00370 D2 -0.00056 -0.00340 -0.00072 -0.00056 -0.00072 D3 -0.00056 -0.00340 -0.00072 -0.00056 -0.00072 D4 0.00954 0.02664 0.00226 0.00954 0.00226 A1 A2 A3 A4 A5 A1 0.17015 A2 -0.01524 0.12407 A3 -0.01069 -0.03648 0.17340 A4 0.01015 -0.01524 -0.01069 0.17015 A5 -0.01070 -0.03648 0.01340 -0.01070 0.17341 A6 -0.01523 -0.03594 -0.03649 -0.01523 -0.03649 D1 -0.00282 -0.00662 -0.02090 -0.00282 -0.02091 D2 0.00198 -0.00122 -0.00034 0.00198 -0.00034 D3 0.00199 -0.00122 -0.00034 0.00199 -0.00034 D4 0.00679 0.00418 0.02022 0.00679 0.02023 A6 D1 D2 D3 D4 A6 0.12406 D1 -0.00662 0.02333 D2 -0.00122 -0.00054 0.00249 D3 -0.00122 -0.00054 0.00019 0.00249 D4 0.00418 -0.02211 0.00092 0.00092 0.02625 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03237 0.06628 0.13153 0.16000 0.16000 Eigenvalues --- 0.20194 0.37320 0.44553 0.44553 0.44636 Eigenvalues --- 0.465351000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.23730537D-02 Quartic linear search produced a step of 0.00300. Iteration 1 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92381 0.00000 0.00000 -0.00000 -0.00000 1.92380 R2 2.79857 0.00000 0.00000 0.00000 0.00000 2.79858 R3 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 R4 1.92380 0.00000 0.00000 -0.00000 -0.00000 1.92380 R5 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A1 1.83603 0.00006 0.00000 0.00000 0.00000 1.83604 A2 1.80400 0.00019 0.00002 0.00000 0.00002 1.80402 A3 1.81810 0.00006 0.00001 -0.00000 0.00000 1.81810 A4 1.83603 0.00006 0.00000 0.00000 0.00000 1.83603 A5 1.81810 0.00006 0.00001 -0.00000 0.00000 1.81810 A6 1.80400 0.00019 0.00002 0.00000 0.00002 1.80402 D1 0.90757 -0.00047 0.00000 0.00000 0.00000 0.90757 D2 2.79942 -0.00021 0.00003 0.00000 0.00003 2.79945 D3 2.79942 -0.00021 0.00003 0.00000 0.00003 2.79944 D4 -1.59192 0.00004 0.00005 0.00000 0.00005 -1.59187 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-8.333919D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4809 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0185 -DE/DX = 0.0 ! ! R4 R(3,4) 1.018 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0185 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.1968 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 103.3615 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 104.1695 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 105.1967 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 104.1694 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 103.3617 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) 51.9999 -DE/DX = -0.0005 ! ! D2 D(1,2,3,6) 160.3948 -DE/DX = -0.0002 ! ! D3 D(5,2,3,4) 160.3947 -DE/DX = -0.0002 ! ! D4 D(5,2,3,6) -91.2103 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00240325 RMS(Int)= 0.00303416 Iteration 2 RMS(Cart)= 0.00001230 RMS(Int)= 0.00303414 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303414 Iteration 1 RMS(Cart)= 0.00108931 RMS(Int)= 0.00137634 Iteration 2 RMS(Cart)= 0.00049424 RMS(Int)= 0.00153757 Iteration 3 RMS(Cart)= 0.00022438 RMS(Int)= 0.00169919 Iteration 4 RMS(Cart)= 0.00010189 RMS(Int)= 0.00178569 Iteration 5 RMS(Cart)= 0.00004628 RMS(Int)= 0.00182722 Iteration 6 RMS(Cart)= 0.00002102 RMS(Int)= 0.00184652 Iteration 7 RMS(Cart)= 0.00000955 RMS(Int)= 0.00185537 Iteration 8 RMS(Cart)= 0.00000434 RMS(Int)= 0.00185940 Iteration 9 RMS(Cart)= 0.00000197 RMS(Int)= 0.00186124 Iteration 10 RMS(Cart)= 0.00000089 RMS(Int)= 0.00186207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026572 -0.363817 -0.066043 2 7 0 0.043340 0.054249 0.859554 3 7 0 1.474677 -0.054249 1.223831 4 1 0 1.978553 0.363816 0.444262 5 1 0 -0.415870 -0.632253 1.455440 6 1 0 1.593161 0.632254 1.966742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018036 0.000000 3 N 2.003336 1.480945 0.000000 4 H 2.193260 2.003335 1.018035 0.000000 5 H 1.593275 1.018450 1.990453 2.783505 0.000000 6 H 2.783506 1.990452 1.018451 1.593276 2.428294 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.5068230 24.3542710 22.8028054 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9841433859 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000330 0.003391 -0.001283 Rot= 1.000000 -0.000223 0.000000 0.000876 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908201401 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000161548 0.000732681 -0.000648341 2 7 -0.000388391 -0.001433327 0.000010171 3 7 0.000336359 0.001433271 0.000194374 4 1 0.000167841 -0.000732208 -0.000646714 5 1 -0.000234242 0.000248914 0.000520868 6 1 -0.000043115 -0.000249330 0.000569642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433327 RMS 0.000630388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001026054 RMS 0.000451845 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 54 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45186 R2 0.00351 0.30251 R3 0.00200 0.00851 0.44535 R4 0.00633 0.00351 0.00199 0.45186 R5 0.00200 0.00851 -0.00018 0.00199 0.44535 A1 -0.00485 0.04558 0.00175 -0.00485 0.00175 A2 0.00265 -0.03177 0.00939 0.00265 0.00940 A3 0.01151 0.05629 0.01200 0.01151 0.01200 A4 -0.00484 0.04558 0.00176 -0.00485 0.00176 A5 0.01151 0.05630 0.01200 0.01152 0.01201 A6 0.00265 -0.03177 0.00940 0.00265 0.00940 D1 -0.01065 -0.03344 -0.00370 -0.01065 -0.00370 D2 -0.00056 -0.00340 -0.00072 -0.00056 -0.00072 D3 -0.00056 -0.00340 -0.00072 -0.00056 -0.00072 D4 0.00954 0.02664 0.00226 0.00954 0.00226 A1 A2 A3 A4 A5 A1 0.17015 A2 -0.01524 0.12407 A3 -0.01069 -0.03648 0.17340 A4 0.01015 -0.01524 -0.01069 0.17015 A5 -0.01070 -0.03648 0.01340 -0.01070 0.17341 A6 -0.01523 -0.03594 -0.03649 -0.01523 -0.03649 D1 -0.00282 -0.00662 -0.02090 -0.00282 -0.02091 D2 0.00198 -0.00122 -0.00034 0.00198 -0.00034 D3 0.00199 -0.00122 -0.00034 0.00199 -0.00034 D4 0.00679 0.00418 0.02022 0.00679 0.02023 A6 D1 D2 D3 D4 A6 0.12406 D1 -0.00662 0.02333 D2 -0.00122 -0.00054 0.00249 D3 -0.00122 -0.00054 0.00019 0.00249 D4 0.00418 -0.02211 0.00092 0.00092 0.02625 ITU= 0 Eigenvalues --- 0.03245 0.06671 0.13138 0.16000 0.16000 Eigenvalues --- 0.20194 0.37305 0.44553 0.44553 0.44637 Eigenvalues --- 0.465361000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.89342940D-05 EMin= 3.24452615D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00461268 RMS(Int)= 0.00002363 Iteration 2 RMS(Cart)= 0.00002047 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92381 0.00028 0.00000 0.00010 0.00010 1.92391 R2 2.79858 0.00044 0.00000 0.00042 0.00042 2.79900 R3 1.92459 0.00024 0.00000 0.00007 0.00007 1.92466 R4 1.92381 0.00028 0.00000 0.00010 0.00010 1.92391 R5 1.92459 0.00024 0.00000 0.00007 0.00007 1.92466 A1 1.83374 0.00017 0.00000 0.00108 0.00108 1.83482 A2 1.79691 0.00062 0.00000 0.00675 0.00674 1.80365 A3 1.81572 0.00032 0.00000 0.00219 0.00219 1.81791 A4 1.83374 0.00017 0.00000 0.00108 0.00108 1.83482 A5 1.81572 0.00032 0.00000 0.00219 0.00219 1.81791 A6 1.79691 0.00062 0.00000 0.00675 0.00674 1.80365 D1 0.92502 -0.00103 0.00000 0.00000 0.00000 0.92502 D2 2.80743 -0.00018 0.00000 0.00855 0.00856 2.81599 D3 2.80743 -0.00018 0.00000 0.00855 0.00856 2.81598 D4 -1.59335 0.00068 0.00000 0.01710 0.01711 -1.57624 Item Value Threshold Converged? Maximum Force 0.000589 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.007043 0.001800 NO RMS Displacement 0.004614 0.001200 NO Predicted change in Energy=-9.466171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026350 -0.366340 -0.067789 2 7 0 0.043581 0.052321 0.857596 3 7 0 1.475402 -0.052321 1.221996 4 1 0 1.979193 0.366339 0.442623 5 1 0 -0.416947 -0.628526 1.458988 6 1 0 1.592410 0.628527 1.970372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018090 0.000000 3 N 2.004348 1.481165 0.000000 4 H 2.195345 2.004347 1.018089 0.000000 5 H 1.597610 1.018485 1.992275 2.786439 0.000000 6 H 2.786440 1.992274 1.018485 1.597611 2.424709 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.5075743 24.3537985 22.7708120 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9735343295 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000610 -0.002483 -0.002388 Rot= 1.000000 0.000163 -0.000000 -0.000641 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908210870 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000072930 0.000382156 -0.000178278 2 7 -0.000084328 -0.000520091 0.000174489 3 7 -0.000009289 0.000520044 0.000193424 4 1 0.000020996 -0.000381642 -0.000191503 5 1 0.000000217 0.000001539 0.000000964 6 1 -0.000000525 -0.000002006 0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520091 RMS 0.000233561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434339 RMS 0.000151652 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 54 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.47D-06 DEPred=-9.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 8.4853D-01 6.9852D-02 Trust test= 1.00D+00 RLast= 2.33D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00350 0.30246 R3 0.00202 0.00852 0.44538 R4 0.00634 0.00350 0.00202 0.45187 R5 0.00202 0.00852 -0.00015 0.00202 0.44537 A1 -0.00486 0.04555 0.00175 -0.00486 0.00175 A2 0.00267 -0.03177 0.00943 0.00268 0.00944 A3 0.01151 0.05627 0.01201 0.01152 0.01202 A4 -0.00486 0.04555 0.00175 -0.00486 0.00175 A5 0.01152 0.05628 0.01202 0.01152 0.01202 A6 0.00267 -0.03177 0.00944 0.00268 0.00944 D1 -0.01069 -0.03345 -0.00376 -0.01069 -0.00376 D2 -0.00057 -0.00343 -0.00074 -0.00057 -0.00074 D3 -0.00057 -0.00343 -0.00073 -0.00057 -0.00073 D4 0.00954 0.02658 0.00229 0.00954 0.00229 A1 A2 A3 A4 A5 A1 0.17014 A2 -0.01525 0.12411 A3 -0.01071 -0.03647 0.17339 A4 0.01014 -0.01526 -0.01071 0.17014 A5 -0.01071 -0.03648 0.01340 -0.01071 0.17340 A6 -0.01525 -0.03589 -0.03648 -0.01525 -0.03648 D1 -0.00280 -0.00668 -0.02092 -0.00280 -0.02092 D2 0.00197 -0.00125 -0.00035 0.00197 -0.00035 D3 0.00198 -0.00125 -0.00036 0.00198 -0.00036 D4 0.00675 0.00419 0.02021 0.00675 0.02021 A6 D1 D2 D3 D4 A6 0.12410 D1 -0.00668 0.02343 D2 -0.00125 -0.00051 0.00249 D3 -0.00125 -0.00051 0.00019 0.00249 D4 0.00419 -0.02214 0.00088 0.00088 0.02620 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03230 0.06637 0.13152 0.16000 0.16000 Eigenvalues --- 0.20192 0.37310 0.44553 0.44553 0.44638 Eigenvalues --- 0.465401000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.23038680D-02 Quartic linear search produced a step of 0.00321. Iteration 1 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 R2 2.79900 0.00000 0.00000 0.00000 0.00000 2.79900 R3 1.92466 -0.00000 0.00000 -0.00000 -0.00000 1.92465 R4 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 R5 1.92466 -0.00000 0.00000 -0.00000 -0.00000 1.92466 A1 1.83482 0.00006 0.00000 0.00000 0.00001 1.83483 A2 1.80365 0.00018 0.00002 0.00000 0.00002 1.80367 A3 1.81791 0.00006 0.00001 -0.00000 0.00000 1.81791 A4 1.83482 0.00006 0.00000 0.00000 0.00001 1.83482 A5 1.81791 0.00006 0.00001 -0.00000 0.00000 1.81791 A6 1.80365 0.00018 0.00002 0.00000 0.00002 1.80367 D1 0.92502 -0.00043 0.00000 0.00000 0.00000 0.92502 D2 2.81599 -0.00020 0.00003 0.00000 0.00003 2.81601 D3 2.81598 -0.00020 0.00003 0.00000 0.00003 2.81601 D4 -1.57624 0.00004 0.00005 0.00000 0.00006 -1.57618 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.620291D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0181 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4812 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0185 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0181 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0185 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.1275 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 103.3414 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 104.1586 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 105.1274 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 104.1585 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 103.3416 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) 52.9999 -DE/DX = -0.0004 ! ! D2 D(1,2,3,6) 161.3441 -DE/DX = -0.0002 ! ! D3 D(5,2,3,4) 161.344 -DE/DX = -0.0002 ! ! D4 D(5,2,3,6) -90.3119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00240435 RMS(Int)= 0.00303510 Iteration 2 RMS(Cart)= 0.00001222 RMS(Int)= 0.00303508 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303508 Iteration 1 RMS(Cart)= 0.00109049 RMS(Int)= 0.00137761 Iteration 2 RMS(Cart)= 0.00049508 RMS(Int)= 0.00153900 Iteration 3 RMS(Cart)= 0.00022490 RMS(Int)= 0.00170089 Iteration 4 RMS(Cart)= 0.00010219 RMS(Int)= 0.00178760 Iteration 5 RMS(Cart)= 0.00004644 RMS(Int)= 0.00182926 Iteration 6 RMS(Cart)= 0.00002111 RMS(Int)= 0.00184862 Iteration 7 RMS(Cart)= 0.00000959 RMS(Int)= 0.00185751 Iteration 8 RMS(Cart)= 0.00000436 RMS(Int)= 0.00186156 Iteration 9 RMS(Cart)= 0.00000198 RMS(Int)= 0.00186341 Iteration 10 RMS(Cart)= 0.00000090 RMS(Int)= 0.00186425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026565 -0.370721 -0.065532 2 7 0 0.044031 0.054959 0.856598 3 7 0 1.475483 -0.054958 1.220904 4 1 0 1.978302 0.370721 0.444709 5 1 0 -0.416632 -0.625902 1.457869 6 1 0 1.592669 0.625902 1.969239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018091 0.000000 3 N 2.002691 1.481167 0.000000 4 H 2.197629 2.002689 1.018090 0.000000 5 H 1.593116 1.018483 1.990535 2.784863 0.000000 6 H 2.784864 1.990534 1.018484 1.593117 2.421942 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.4600845 24.3557352 22.7980871 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9818959916 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000338 0.003383 -0.001317 Rot= 1.000000 -0.000222 0.000000 0.000874 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908188109 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000156090 0.000698957 -0.000640357 2 7 -0.000380098 -0.001392884 0.000003947 3 7 0.000332058 0.001392827 0.000184934 4 1 0.000168806 -0.000698440 -0.000637068 5 1 -0.000233404 0.000253547 0.000520019 6 1 -0.000043453 -0.000254006 0.000568525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392884 RMS 0.000614319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993708 RMS 0.000442897 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 55 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00350 0.30246 R3 0.00202 0.00852 0.44538 R4 0.00634 0.00350 0.00202 0.45187 R5 0.00202 0.00852 -0.00015 0.00202 0.44537 A1 -0.00486 0.04555 0.00175 -0.00486 0.00175 A2 0.00267 -0.03177 0.00943 0.00268 0.00944 A3 0.01151 0.05627 0.01201 0.01152 0.01202 A4 -0.00486 0.04555 0.00175 -0.00486 0.00175 A5 0.01152 0.05628 0.01202 0.01152 0.01202 A6 0.00267 -0.03177 0.00944 0.00268 0.00944 D1 -0.01069 -0.03345 -0.00376 -0.01069 -0.00376 D2 -0.00057 -0.00343 -0.00074 -0.00057 -0.00074 D3 -0.00057 -0.00343 -0.00073 -0.00057 -0.00073 D4 0.00954 0.02658 0.00229 0.00954 0.00229 A1 A2 A3 A4 A5 A1 0.17014 A2 -0.01525 0.12411 A3 -0.01071 -0.03647 0.17339 A4 0.01014 -0.01526 -0.01071 0.17014 A5 -0.01071 -0.03648 0.01340 -0.01071 0.17340 A6 -0.01525 -0.03589 -0.03648 -0.01525 -0.03648 D1 -0.00280 -0.00668 -0.02092 -0.00280 -0.02092 D2 0.00197 -0.00125 -0.00035 0.00197 -0.00035 D3 0.00198 -0.00125 -0.00036 0.00198 -0.00036 D4 0.00675 0.00419 0.02021 0.00675 0.02021 A6 D1 D2 D3 D4 A6 0.12410 D1 -0.00668 0.02343 D2 -0.00125 -0.00051 0.00249 D3 -0.00125 -0.00051 0.00019 0.00249 D4 0.00419 -0.02214 0.00088 0.00088 0.02620 ITU= 0 Eigenvalues --- 0.03238 0.06679 0.13137 0.16000 0.16000 Eigenvalues --- 0.20192 0.37294 0.44553 0.44553 0.44639 Eigenvalues --- 0.465411000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.90313217D-05 EMin= 3.23759717D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00462759 RMS(Int)= 0.00002383 Iteration 2 RMS(Cart)= 0.00002070 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92391 0.00028 0.00000 0.00010 0.00010 1.92401 R2 2.79900 0.00044 0.00000 0.00039 0.00039 2.79939 R3 1.92465 0.00024 0.00000 0.00006 0.00006 1.92472 R4 1.92391 0.00028 0.00000 0.00010 0.00010 1.92401 R5 1.92466 0.00024 0.00000 0.00006 0.00006 1.92472 A1 1.83254 0.00017 0.00000 0.00112 0.00111 1.83365 A2 1.79655 0.00061 0.00000 0.00678 0.00677 1.80331 A3 1.81554 0.00031 0.00000 0.00221 0.00220 1.81774 A4 1.83253 0.00017 0.00000 0.00112 0.00111 1.83365 A5 1.81554 0.00031 0.00000 0.00221 0.00220 1.81774 A6 1.79655 0.00061 0.00000 0.00678 0.00677 1.80332 D1 0.94247 -0.00099 0.00000 0.00000 0.00000 0.94248 D2 2.82400 -0.00016 0.00000 0.00859 0.00859 2.83259 D3 2.82400 -0.00016 0.00000 0.00859 0.00859 2.83259 D4 -1.57766 0.00067 0.00000 0.01718 0.01718 -1.56047 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.007123 0.001800 NO RMS Displacement 0.004629 0.001200 NO Predicted change in Energy=-9.515165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026346 -0.373267 -0.067264 2 7 0 0.044273 0.053007 0.854647 3 7 0 1.476204 -0.053007 1.219075 4 1 0 1.978938 0.373266 0.443082 5 1 0 -0.417697 -0.622132 1.461398 6 1 0 1.591918 0.622133 1.972847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018143 0.000000 3 N 2.003719 1.481375 0.000000 4 H 2.199756 2.003717 1.018143 0.000000 5 H 1.597465 1.018516 1.992357 2.787767 0.000000 6 H 2.787768 1.992356 1.018517 1.597467 2.418332 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.4621897 24.3554688 22.7662284 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9714143402 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000608 -0.002514 -0.002380 Rot= 1.000000 0.000165 -0.000000 -0.000650 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908197628 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000067920 0.000349766 -0.000166782 2 7 -0.000078541 -0.000475793 0.000163157 3 7 -0.000008961 0.000475739 0.000180699 4 1 0.000019899 -0.000349219 -0.000178991 5 1 0.000000163 0.000001642 0.000000962 6 1 -0.000000480 -0.000002135 0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475793 RMS 0.000214397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399236 RMS 0.000139430 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 55 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.52D-06 DEPred=-9.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 8.4853D-01 7.0148D-02 Trust test= 1.00D+00 RLast= 2.34D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 0.00350 0.30241 R3 0.00204 0.00853 0.44541 R4 0.00635 0.00350 0.00204 0.45188 R5 0.00204 0.00853 -0.00012 0.00204 0.44541 A1 -0.00487 0.04552 0.00174 -0.00488 0.00174 A2 0.00270 -0.03178 0.00947 0.00270 0.00948 A3 0.01152 0.05625 0.01203 0.01152 0.01203 A4 -0.00487 0.04552 0.00175 -0.00487 0.00175 A5 0.01152 0.05626 0.01203 0.01152 0.01203 A6 0.00270 -0.03177 0.00948 0.00270 0.00948 D1 -0.01073 -0.03345 -0.00382 -0.01072 -0.00382 D2 -0.00059 -0.00346 -0.00075 -0.00059 -0.00075 D3 -0.00059 -0.00346 -0.00075 -0.00059 -0.00075 D4 0.00955 0.02653 0.00232 0.00954 0.00232 A1 A2 A3 A4 A5 A1 0.17013 A2 -0.01527 0.12416 A3 -0.01072 -0.03647 0.17339 A4 0.01013 -0.01527 -0.01072 0.17013 A5 -0.01072 -0.03647 0.01339 -0.01072 0.17340 A6 -0.01526 -0.03585 -0.03647 -0.01526 -0.03648 D1 -0.00278 -0.00675 -0.02093 -0.00278 -0.02094 D2 0.00196 -0.00127 -0.00037 0.00196 -0.00037 D3 0.00197 -0.00127 -0.00037 0.00197 -0.00038 D4 0.00671 0.00420 0.02019 0.00671 0.02019 A6 D1 D2 D3 D4 A6 0.12415 D1 -0.00675 0.02353 D2 -0.00127 -0.00047 0.00248 D3 -0.00127 -0.00047 0.00018 0.00249 D4 0.00421 -0.02217 0.00084 0.00084 0.02615 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03223 0.06645 0.13151 0.16000 0.16000 Eigenvalues --- 0.20189 0.37299 0.44553 0.44553 0.44640 Eigenvalues --- 0.465461000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.22279115D-02 Quartic linear search produced a step of 0.00342. Iteration 1 RMS(Cart)= 0.00001626 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92401 0.00000 0.00000 -0.00000 -0.00000 1.92401 R2 2.79939 0.00000 0.00000 0.00000 0.00000 2.79940 R3 1.92472 -0.00000 0.00000 -0.00000 -0.00000 1.92471 R4 1.92401 0.00000 0.00000 -0.00000 -0.00000 1.92401 R5 1.92472 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A1 1.83365 0.00005 0.00000 0.00000 0.00001 1.83366 A2 1.80331 0.00016 0.00002 0.00000 0.00002 1.80334 A3 1.81774 0.00005 0.00001 -0.00000 0.00000 1.81775 A4 1.83365 0.00005 0.00000 0.00000 0.00001 1.83365 A5 1.81774 0.00005 0.00001 -0.00000 0.00000 1.81775 A6 1.80332 0.00016 0.00002 0.00000 0.00002 1.80334 D1 0.94248 -0.00040 0.00000 0.00000 0.00000 0.94248 D2 2.83259 -0.00018 0.00003 0.00000 0.00003 2.83263 D3 2.83259 -0.00018 0.00003 0.00000 0.00003 2.83262 D4 -1.56047 0.00004 0.00006 0.00000 0.00006 -1.56041 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-6.908952D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0181 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4814 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0185 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0181 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0185 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.0604 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 103.3222 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 104.149 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 105.0603 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 104.1489 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 103.3224 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) 53.9999 -DE/DX = -0.0004 ! ! D2 D(1,2,3,6) 162.2957 -DE/DX = -0.0002 ! ! D3 D(5,2,3,4) 162.2956 -DE/DX = -0.0002 ! ! D4 D(5,2,3,6) -89.4086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00240550 RMS(Int)= 0.00303600 Iteration 2 RMS(Cart)= 0.00001215 RMS(Int)= 0.00303598 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303598 Iteration 1 RMS(Cart)= 0.00109167 RMS(Int)= 0.00137881 Iteration 2 RMS(Cart)= 0.00049591 RMS(Int)= 0.00154036 Iteration 3 RMS(Cart)= 0.00022541 RMS(Int)= 0.00170252 Iteration 4 RMS(Cart)= 0.00010248 RMS(Int)= 0.00178941 Iteration 5 RMS(Cart)= 0.00004660 RMS(Int)= 0.00183120 Iteration 6 RMS(Cart)= 0.00002119 RMS(Int)= 0.00185063 Iteration 7 RMS(Cart)= 0.00000964 RMS(Int)= 0.00185955 Iteration 8 RMS(Cart)= 0.00000438 RMS(Int)= 0.00186362 Iteration 9 RMS(Cart)= 0.00000199 RMS(Int)= 0.00186548 Iteration 10 RMS(Cart)= 0.00000091 RMS(Int)= 0.00186632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026599 -0.377633 -0.064968 2 7 0 0.044732 0.055636 0.853622 3 7 0 1.476290 -0.055636 1.217955 4 1 0 1.978063 0.377632 0.445220 5 1 0 -0.417358 -0.619514 1.460266 6 1 0 1.592160 0.619514 1.971691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018145 0.000000 3 N 2.002062 1.481377 0.000000 4 H 2.202133 2.002060 1.018144 0.000000 5 H 1.592966 1.018515 1.990622 2.786155 0.000000 6 H 2.786156 1.990621 1.018515 1.592967 2.415556 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.4152927 24.3571686 22.7936610 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9797746014 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000347 0.003375 -0.001350 Rot= 1.000000 -0.000222 0.000000 0.000872 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908175906 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000150680 0.000667088 -0.000632589 2 7 -0.000372101 -0.001355174 -0.000002005 3 7 0.000327886 0.001355116 0.000175882 4 1 0.000169837 -0.000666540 -0.000627639 5 1 -0.000232582 0.000258145 0.000519049 6 1 -0.000043720 -0.000258634 0.000567302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355174 RMS 0.000599326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000963250 RMS 0.000434566 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 56 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 0.00350 0.30241 R3 0.00204 0.00853 0.44541 R4 0.00635 0.00350 0.00204 0.45188 R5 0.00204 0.00853 -0.00012 0.00204 0.44541 A1 -0.00487 0.04552 0.00174 -0.00488 0.00174 A2 0.00270 -0.03178 0.00947 0.00270 0.00948 A3 0.01152 0.05625 0.01203 0.01152 0.01203 A4 -0.00487 0.04552 0.00175 -0.00487 0.00175 A5 0.01152 0.05626 0.01203 0.01152 0.01203 A6 0.00270 -0.03177 0.00948 0.00270 0.00948 D1 -0.01073 -0.03345 -0.00382 -0.01072 -0.00382 D2 -0.00059 -0.00346 -0.00075 -0.00059 -0.00075 D3 -0.00059 -0.00346 -0.00075 -0.00059 -0.00075 D4 0.00955 0.02653 0.00232 0.00954 0.00232 A1 A2 A3 A4 A5 A1 0.17013 A2 -0.01527 0.12416 A3 -0.01072 -0.03647 0.17339 A4 0.01013 -0.01527 -0.01072 0.17013 A5 -0.01072 -0.03647 0.01339 -0.01072 0.17340 A6 -0.01526 -0.03585 -0.03647 -0.01526 -0.03648 D1 -0.00278 -0.00675 -0.02093 -0.00278 -0.02094 D2 0.00196 -0.00127 -0.00037 0.00196 -0.00037 D3 0.00197 -0.00127 -0.00037 0.00197 -0.00038 D4 0.00671 0.00420 0.02019 0.00671 0.02019 A6 D1 D2 D3 D4 A6 0.12415 D1 -0.00675 0.02353 D2 -0.00127 -0.00047 0.00248 D3 -0.00127 -0.00047 0.00018 0.00249 D4 0.00421 -0.02217 0.00084 0.00084 0.02615 ITU= 0 Eigenvalues --- 0.03230 0.06688 0.13136 0.16000 0.16000 Eigenvalues --- 0.20189 0.37283 0.44553 0.44553 0.44642 Eigenvalues --- 0.465471000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.91288380D-05 EMin= 3.22999224D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00464287 RMS(Int)= 0.00002404 Iteration 2 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92401 0.00028 0.00000 0.00010 0.00010 1.92411 R2 2.79940 0.00043 0.00000 0.00037 0.00037 2.79977 R3 1.92471 0.00024 0.00000 0.00006 0.00006 1.92477 R4 1.92401 0.00028 0.00000 0.00010 0.00010 1.92411 R5 1.92471 0.00024 0.00000 0.00006 0.00006 1.92477 A1 1.83137 0.00017 0.00000 0.00115 0.00115 1.83252 A2 1.79621 0.00059 0.00000 0.00680 0.00679 1.80300 A3 1.81538 0.00031 0.00000 0.00222 0.00222 1.81760 A4 1.83137 0.00017 0.00000 0.00115 0.00115 1.83252 A5 1.81538 0.00031 0.00000 0.00222 0.00222 1.81760 A6 1.79621 0.00059 0.00000 0.00680 0.00679 1.80300 D1 0.95993 -0.00096 0.00000 0.00000 0.00000 0.95993 D2 2.84062 -0.00015 0.00000 0.00862 0.00863 2.84925 D3 2.84062 -0.00015 0.00000 0.00862 0.00863 2.84925 D4 -1.56188 0.00067 0.00000 0.01725 0.01726 -1.54462 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.007203 0.001800 NO RMS Displacement 0.004644 0.001200 NO Predicted change in Energy=-9.564390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026383 -0.380202 -0.066686 2 7 0 0.044974 0.053661 0.851679 3 7 0 1.477007 -0.053661 1.216132 4 1 0 1.978694 0.380201 0.443608 5 1 0 -0.418413 -0.615702 1.463776 6 1 0 1.591409 0.615703 1.975278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018195 0.000000 3 N 2.003106 1.481574 0.000000 4 H 2.204301 2.003103 1.018195 0.000000 5 H 1.597329 1.018546 1.992444 2.789030 0.000000 6 H 2.789031 1.992442 1.018547 1.597330 2.411924 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.4188491 24.3570961 22.7619311 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9694181072 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000606 -0.002546 -0.002372 Rot= 1.000000 0.000167 -0.000000 -0.000658 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908185476 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000063048 0.000319227 -0.000155554 2 7 -0.000072917 -0.000434147 0.000152090 3 7 -0.000008617 0.000434090 0.000168284 4 1 0.000018812 -0.000318663 -0.000166782 5 1 0.000000108 0.000001749 0.000000961 6 1 -0.000000435 -0.000002255 0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434147 RMS 0.000196294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365998 RMS 0.000127853 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 56 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.57D-06 DEPred=-9.56D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 8.4853D-01 7.0451D-02 Trust test= 1.00D+00 RLast= 2.35D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45189 R2 0.00349 0.30236 R3 0.00207 0.00855 0.44544 R4 0.00637 0.00349 0.00206 0.45189 R5 0.00207 0.00855 -0.00009 0.00206 0.44544 A1 -0.00488 0.04549 0.00174 -0.00489 0.00174 A2 0.00272 -0.03178 0.00951 0.00272 0.00952 A3 0.01152 0.05623 0.01204 0.01152 0.01204 A4 -0.00488 0.04549 0.00174 -0.00489 0.00174 A5 0.01152 0.05623 0.01204 0.01152 0.01204 A6 0.00272 -0.03178 0.00952 0.00273 0.00953 D1 -0.01076 -0.03345 -0.00388 -0.01076 -0.00388 D2 -0.00061 -0.00349 -0.00076 -0.00061 -0.00077 D3 -0.00061 -0.00349 -0.00076 -0.00061 -0.00076 D4 0.00955 0.02647 0.00235 0.00954 0.00235 A1 A2 A3 A4 A5 A1 0.17012 A2 -0.01529 0.12420 A3 -0.01074 -0.03646 0.17337 A4 0.01012 -0.01529 -0.01074 0.17012 A5 -0.01074 -0.03647 0.01338 -0.01074 0.17339 A6 -0.01528 -0.03580 -0.03647 -0.01528 -0.03647 D1 -0.00276 -0.00682 -0.02094 -0.00276 -0.02095 D2 0.00195 -0.00130 -0.00039 0.00195 -0.00039 D3 0.00196 -0.00130 -0.00039 0.00196 -0.00039 D4 0.00667 0.00422 0.02016 0.00668 0.02017 A6 D1 D2 D3 D4 A6 0.12420 D1 -0.00682 0.02363 D2 -0.00130 -0.00043 0.00248 D3 -0.00130 -0.00043 0.00018 0.00248 D4 0.00422 -0.02220 0.00080 0.00080 0.02609 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03215 0.06653 0.13151 0.16000 0.16000 Eigenvalues --- 0.20187 0.37288 0.44553 0.44553 0.44642 Eigenvalues --- 0.465531000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.21450775D-02 Quartic linear search produced a step of 0.00364. Iteration 1 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92411 0.00000 0.00000 -0.00000 -0.00000 1.92411 R2 2.79977 0.00000 0.00000 0.00000 0.00000 2.79977 R3 1.92477 -0.00000 0.00000 -0.00000 -0.00000 1.92477 R4 1.92411 0.00000 0.00000 -0.00000 -0.00000 1.92411 R5 1.92477 -0.00000 0.00000 -0.00000 -0.00000 1.92477 A1 1.83252 0.00005 0.00000 0.00000 0.00001 1.83253 A2 1.80300 0.00015 0.00002 0.00000 0.00003 1.80302 A3 1.81760 0.00005 0.00001 -0.00000 0.00001 1.81760 A4 1.83252 0.00005 0.00000 0.00000 0.00001 1.83252 A5 1.81760 0.00005 0.00001 -0.00000 0.00001 1.81760 A6 1.80300 0.00015 0.00002 0.00000 0.00003 1.80302 D1 0.95993 -0.00037 0.00000 0.00000 0.00000 0.95993 D2 2.84925 -0.00017 0.00003 0.00000 0.00003 2.84928 D3 2.84925 -0.00017 0.00003 0.00000 0.00003 2.84928 D4 -1.54462 0.00003 0.00006 0.00000 0.00007 -1.54456 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-6.199450D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0182 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4816 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0185 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0182 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0185 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.9956 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.304 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 104.1407 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.9954 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.1406 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.3042 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 54.9999 -DE/DX = -0.0004 ! ! D2 D(1,2,3,6) 163.2497 -DE/DX = -0.0002 ! ! D3 D(5,2,3,4) 163.2497 -DE/DX = -0.0002 ! ! D4 D(5,2,3,6) -88.5004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00240670 RMS(Int)= 0.00303685 Iteration 2 RMS(Cart)= 0.00001207 RMS(Int)= 0.00303683 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303683 Iteration 1 RMS(Cart)= 0.00109284 RMS(Int)= 0.00137996 Iteration 2 RMS(Cart)= 0.00049672 RMS(Int)= 0.00154166 Iteration 3 RMS(Cart)= 0.00022590 RMS(Int)= 0.00170406 Iteration 4 RMS(Cart)= 0.00010276 RMS(Int)= 0.00179114 Iteration 5 RMS(Cart)= 0.00004675 RMS(Int)= 0.00183304 Iteration 6 RMS(Cart)= 0.00002127 RMS(Int)= 0.00185253 Iteration 7 RMS(Cart)= 0.00000968 RMS(Int)= 0.00186149 Iteration 8 RMS(Cart)= 0.00000440 RMS(Int)= 0.00186558 Iteration 9 RMS(Cart)= 0.00000200 RMS(Int)= 0.00186745 Iteration 10 RMS(Cart)= 0.00000091 RMS(Int)= 0.00186830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026674 -0.384552 -0.064353 2 7 0 0.045442 0.056283 0.850627 3 7 0 1.477098 -0.056283 1.214985 4 1 0 1.977834 0.384551 0.445796 5 1 0 -0.418048 -0.613091 1.462632 6 1 0 1.591635 0.613091 1.974099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018197 0.000000 3 N 2.001449 1.481576 0.000000 4 H 2.206768 2.001446 1.018196 0.000000 5 H 1.592824 1.018545 1.990714 2.787382 0.000000 6 H 2.787383 1.990713 1.018545 1.592824 2.409138 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.3725054 24.3585658 22.7895195 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9777777189 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000355 0.003367 -0.001384 Rot= 1.000000 -0.000221 0.000000 0.000870 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908164735 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000145332 0.000637018 -0.000625061 2 7 -0.000364414 -0.001320107 -0.000007658 3 7 0.000323842 0.001320050 0.000167248 4 1 0.000170934 -0.000636456 -0.000618459 5 1 -0.000231779 0.000262707 0.000517959 6 1 -0.000043915 -0.000263213 0.000565971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320107 RMS 0.000585371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934634 RMS 0.000426830 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 57 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45189 R2 0.00349 0.30236 R3 0.00207 0.00855 0.44544 R4 0.00637 0.00349 0.00206 0.45189 R5 0.00207 0.00855 -0.00009 0.00206 0.44544 A1 -0.00488 0.04549 0.00174 -0.00489 0.00174 A2 0.00272 -0.03178 0.00951 0.00272 0.00952 A3 0.01152 0.05623 0.01204 0.01152 0.01204 A4 -0.00488 0.04549 0.00174 -0.00489 0.00174 A5 0.01152 0.05623 0.01204 0.01152 0.01204 A6 0.00272 -0.03178 0.00952 0.00273 0.00953 D1 -0.01076 -0.03345 -0.00388 -0.01076 -0.00388 D2 -0.00061 -0.00349 -0.00076 -0.00061 -0.00077 D3 -0.00061 -0.00349 -0.00076 -0.00061 -0.00076 D4 0.00955 0.02647 0.00235 0.00954 0.00235 A1 A2 A3 A4 A5 A1 0.17012 A2 -0.01529 0.12420 A3 -0.01074 -0.03646 0.17337 A4 0.01012 -0.01529 -0.01074 0.17012 A5 -0.01074 -0.03647 0.01338 -0.01074 0.17339 A6 -0.01528 -0.03580 -0.03647 -0.01528 -0.03647 D1 -0.00276 -0.00682 -0.02094 -0.00276 -0.02095 D2 0.00195 -0.00130 -0.00039 0.00195 -0.00039 D3 0.00196 -0.00130 -0.00039 0.00196 -0.00039 D4 0.00667 0.00422 0.02016 0.00668 0.02017 A6 D1 D2 D3 D4 A6 0.12420 D1 -0.00682 0.02363 D2 -0.00130 -0.00043 0.00248 D3 -0.00130 -0.00043 0.00018 0.00248 D4 0.00422 -0.02220 0.00080 0.00080 0.02609 ITU= 0 Eigenvalues --- 0.03222 0.06696 0.13136 0.16000 0.16000 Eigenvalues --- 0.20187 0.37273 0.44553 0.44553 0.44644 Eigenvalues --- 0.465541000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.92269417D-05 EMin= 3.22170074D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00465855 RMS(Int)= 0.00002426 Iteration 2 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92411 0.00028 0.00000 0.00009 0.00009 1.92421 R2 2.79977 0.00043 0.00000 0.00035 0.00035 2.80012 R3 1.92477 0.00024 0.00000 0.00006 0.00006 1.92483 R4 1.92411 0.00028 0.00000 0.00009 0.00009 1.92420 R5 1.92477 0.00024 0.00000 0.00006 0.00006 1.92483 A1 1.83024 0.00017 0.00000 0.00119 0.00119 1.83143 A2 1.79588 0.00058 0.00000 0.00683 0.00681 1.80270 A3 1.81524 0.00031 0.00000 0.00224 0.00223 1.81748 A4 1.83024 0.00017 0.00000 0.00119 0.00119 1.83142 A5 1.81524 0.00031 0.00000 0.00224 0.00223 1.81747 A6 1.79588 0.00058 0.00000 0.00683 0.00681 1.80270 D1 0.97738 -0.00093 0.00000 0.00000 0.00000 0.97738 D2 2.85728 -0.00013 0.00000 0.00866 0.00867 2.86594 D3 2.85728 -0.00013 0.00000 0.00866 0.00867 2.86594 D4 -1.54602 0.00067 0.00000 0.01732 0.01733 -1.52869 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.007284 0.001800 NO RMS Displacement 0.004660 0.001200 NO Predicted change in Energy=-9.613896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026460 -0.387144 -0.066056 2 7 0 0.045685 0.054282 0.848691 3 7 0 1.477811 -0.054283 1.213169 4 1 0 1.978461 0.387144 0.444198 5 1 0 -0.419094 -0.609236 1.466121 6 1 0 1.590886 0.609237 1.977663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018246 0.000000 3 N 2.002510 1.481761 0.000000 4 H 2.208979 2.002507 1.018245 0.000000 5 H 1.597202 1.018575 1.992538 2.790227 0.000000 6 H 2.790227 1.992535 1.018575 1.597202 2.405487 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.3776107 24.3586749 22.7579131 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9675442351 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000604 -0.002578 -0.002363 Rot= 1.000000 0.000170 -0.000000 -0.000666 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908174356 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000058325 0.000290481 -0.000144615 2 7 -0.000067465 -0.000395064 0.000141309 3 7 -0.000008257 0.000395008 0.000156203 4 1 0.000017735 -0.000289919 -0.000154901 5 1 0.000000051 0.000001861 0.000000963 6 1 -0.000000389 -0.000002366 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395064 RMS 0.000179221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334575 RMS 0.000116903 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 57 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.62D-06 DEPred=-9.61D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 8.4853D-01 7.0762D-02 Trust test= 1.00D+00 RLast= 2.36D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45191 R2 0.00349 0.30231 R3 0.00209 0.00857 0.44547 R4 0.00638 0.00349 0.00209 0.45191 R5 0.00209 0.00857 -0.00005 0.00209 0.44547 A1 -0.00489 0.04546 0.00173 -0.00490 0.00173 A2 0.00275 -0.03178 0.00956 0.00275 0.00956 A3 0.01152 0.05620 0.01205 0.01152 0.01205 A4 -0.00489 0.04546 0.00174 -0.00490 0.00174 A5 0.01152 0.05621 0.01205 0.01152 0.01206 A6 0.00275 -0.03178 0.00956 0.00275 0.00957 D1 -0.01080 -0.03346 -0.00394 -0.01080 -0.00394 D2 -0.00063 -0.00352 -0.00078 -0.00063 -0.00078 D3 -0.00063 -0.00352 -0.00078 -0.00063 -0.00078 D4 0.00955 0.02641 0.00238 0.00955 0.00238 A1 A2 A3 A4 A5 A1 0.17010 A2 -0.01530 0.12425 A3 -0.01075 -0.03646 0.17336 A4 0.01010 -0.01531 -0.01075 0.17011 A5 -0.01076 -0.03646 0.01337 -0.01076 0.17337 A6 -0.01530 -0.03575 -0.03646 -0.01530 -0.03647 D1 -0.00274 -0.00689 -0.02095 -0.00274 -0.02095 D2 0.00194 -0.00133 -0.00041 0.00194 -0.00041 D3 0.00195 -0.00133 -0.00041 0.00195 -0.00041 D4 0.00663 0.00423 0.02013 0.00664 0.02014 A6 D1 D2 D3 D4 A6 0.12425 D1 -0.00689 0.02373 D2 -0.00133 -0.00039 0.00248 D3 -0.00133 -0.00039 0.00018 0.00248 D4 0.00423 -0.02222 0.00075 0.00075 0.02603 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03206 0.06661 0.13151 0.16000 0.16000 Eigenvalues --- 0.20185 0.37278 0.44553 0.44553 0.44645 Eigenvalues --- 0.465601000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.20552638D-02 Quartic linear search produced a step of 0.00386. Iteration 1 RMS(Cart)= 0.00001849 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92420 R2 2.80012 0.00000 0.00000 -0.00000 0.00000 2.80012 R3 1.92483 -0.00000 0.00000 -0.00000 -0.00000 1.92482 R4 1.92420 0.00000 0.00000 -0.00000 -0.00000 1.92420 R5 1.92483 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A1 1.83143 0.00004 0.00000 0.00000 0.00001 1.83144 A2 1.80270 0.00014 0.00003 0.00000 0.00003 1.80272 A3 1.81748 0.00005 0.00001 -0.00000 0.00001 1.81748 A4 1.83142 0.00004 0.00000 0.00000 0.00001 1.83143 A5 1.81747 0.00005 0.00001 -0.00000 0.00001 1.81748 A6 1.80270 0.00014 0.00003 0.00000 0.00003 1.80272 D1 0.97738 -0.00033 0.00000 0.00000 0.00000 0.97738 D2 2.86594 -0.00015 0.00003 0.00000 0.00004 2.86598 D3 2.86594 -0.00015 0.00003 0.00000 0.00004 2.86598 D4 -1.52869 0.00003 0.00007 0.00000 0.00007 -1.52862 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-5.491023D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0182 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4818 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0186 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0182 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0186 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.9331 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.2869 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 104.1338 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.9329 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.1336 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.2869 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 55.9999 -DE/DX = -0.0003 ! ! D2 D(1,2,3,6) 164.2063 -DE/DX = -0.0002 ! ! D3 D(5,2,3,4) 164.2063 -DE/DX = -0.0002 ! ! D4 D(5,2,3,6) -87.5873 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00240795 RMS(Int)= 0.00303765 Iteration 2 RMS(Cart)= 0.00001199 RMS(Int)= 0.00303763 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303763 Iteration 1 RMS(Cart)= 0.00109400 RMS(Int)= 0.00138104 Iteration 2 RMS(Cart)= 0.00049750 RMS(Int)= 0.00154288 Iteration 3 RMS(Cart)= 0.00022637 RMS(Int)= 0.00170551 Iteration 4 RMS(Cart)= 0.00010303 RMS(Int)= 0.00179277 Iteration 5 RMS(Cart)= 0.00004690 RMS(Int)= 0.00183478 Iteration 6 RMS(Cart)= 0.00002135 RMS(Int)= 0.00185433 Iteration 7 RMS(Cart)= 0.00000972 RMS(Int)= 0.00186332 Iteration 8 RMS(Cart)= 0.00000442 RMS(Int)= 0.00186743 Iteration 9 RMS(Cart)= 0.00000201 RMS(Int)= 0.00186931 Iteration 10 RMS(Cart)= 0.00000092 RMS(Int)= 0.00187016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026788 -0.391477 -0.063686 2 7 0 0.046162 0.056896 0.847614 3 7 0 1.477908 -0.056897 1.211995 4 1 0 1.977616 0.391477 0.446437 5 1 0 -0.418703 -0.606632 1.464965 6 1 0 1.591095 0.606633 1.976461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018247 0.000000 3 N 2.000853 1.481762 0.000000 4 H 2.211533 2.000850 1.018246 0.000000 5 H 1.592691 1.018573 1.990813 2.788542 0.000000 6 H 2.788542 1.990810 1.018573 1.592691 2.402692 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.3317802 24.3599215 22.7856556 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9759039757 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.15D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000364 0.003358 -0.001418 Rot= 1.000000 -0.000221 0.000000 0.000868 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908154540 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000140059 0.000608684 -0.000617793 2 7 -0.000357045 -0.001287581 -0.000012994 3 7 0.000319922 0.001287529 0.000159054 4 1 0.000172095 -0.000608125 -0.000609549 5 1 -0.000230996 0.000267234 0.000516748 6 1 -0.000044034 -0.000267740 0.000564533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287581 RMS 0.000572411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907802 RMS 0.000419661 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 58 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45191 R2 0.00349 0.30231 R3 0.00209 0.00857 0.44547 R4 0.00638 0.00349 0.00209 0.45191 R5 0.00209 0.00857 -0.00005 0.00209 0.44547 A1 -0.00489 0.04546 0.00173 -0.00490 0.00173 A2 0.00275 -0.03178 0.00956 0.00275 0.00956 A3 0.01152 0.05620 0.01205 0.01152 0.01205 A4 -0.00489 0.04546 0.00174 -0.00490 0.00174 A5 0.01152 0.05621 0.01205 0.01152 0.01206 A6 0.00275 -0.03178 0.00956 0.00275 0.00957 D1 -0.01080 -0.03346 -0.00394 -0.01080 -0.00394 D2 -0.00063 -0.00352 -0.00078 -0.00063 -0.00078 D3 -0.00063 -0.00352 -0.00078 -0.00063 -0.00078 D4 0.00955 0.02641 0.00238 0.00955 0.00238 A1 A2 A3 A4 A5 A1 0.17010 A2 -0.01530 0.12425 A3 -0.01075 -0.03646 0.17336 A4 0.01010 -0.01531 -0.01075 0.17011 A5 -0.01076 -0.03646 0.01337 -0.01076 0.17337 A6 -0.01530 -0.03575 -0.03646 -0.01530 -0.03647 D1 -0.00274 -0.00689 -0.02095 -0.00274 -0.02095 D2 0.00194 -0.00133 -0.00041 0.00194 -0.00041 D3 0.00195 -0.00133 -0.00041 0.00195 -0.00041 D4 0.00663 0.00423 0.02013 0.00664 0.02014 A6 D1 D2 D3 D4 A6 0.12425 D1 -0.00689 0.02373 D2 -0.00133 -0.00039 0.00248 D3 -0.00133 -0.00039 0.00018 0.00248 D4 0.00423 -0.02222 0.00075 0.00075 0.02603 ITU= 0 Eigenvalues --- 0.03213 0.06703 0.13135 0.16000 0.16000 Eigenvalues --- 0.20185 0.37262 0.44553 0.44553 0.44646 Eigenvalues --- 0.465611000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.93257210D-05 EMin= 3.21271248D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00467465 RMS(Int)= 0.00002448 Iteration 2 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000414 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92421 0.00027 0.00000 0.00009 0.00009 1.92430 R2 2.80012 0.00043 0.00000 0.00033 0.00033 2.80045 R3 1.92482 0.00024 0.00000 0.00005 0.00005 1.92488 R4 1.92421 0.00027 0.00000 0.00009 0.00009 1.92430 R5 1.92482 0.00024 0.00000 0.00005 0.00005 1.92488 A1 1.82915 0.00017 0.00000 0.00123 0.00123 1.83038 A2 1.79557 0.00057 0.00000 0.00685 0.00684 1.80241 A3 1.81513 0.00030 0.00000 0.00225 0.00225 1.81738 A4 1.82915 0.00017 0.00000 0.00123 0.00123 1.83037 A5 1.81513 0.00030 0.00000 0.00225 0.00225 1.81738 A6 1.79558 0.00057 0.00000 0.00685 0.00684 1.80241 D1 0.99483 -0.00091 0.00000 0.00000 0.00000 0.99484 D2 2.87398 -0.00012 0.00000 0.00870 0.00870 2.88268 D3 2.87398 -0.00012 0.00000 0.00870 0.00870 2.88268 D4 -1.53007 0.00067 0.00000 0.01740 0.01741 -1.51266 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.007366 0.001800 NO RMS Displacement 0.004676 0.001200 NO Predicted change in Energy=-9.663727D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026578 -0.394093 -0.065374 2 7 0 0.046404 0.054870 0.845685 3 7 0 1.478617 -0.054871 1.210185 4 1 0 1.978238 0.394094 0.444854 5 1 0 -0.419740 -0.602734 1.468433 6 1 0 1.590348 0.602735 1.980003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018294 0.000000 3 N 2.001932 1.481936 0.000000 4 H 2.213788 2.001928 1.018294 0.000000 5 H 1.597082 1.018602 1.992638 2.791358 0.000000 6 H 2.791358 1.992635 1.018601 1.597082 2.399023 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.3385325 24.3602003 22.7541672 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9657914742 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000601 -0.002611 -0.002354 Rot= 1.000000 0.000172 0.000000 -0.000675 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908164212 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000053757 0.000263462 -0.000133979 2 7 -0.000062191 -0.000358440 0.000130829 3 7 -0.000007883 0.000358388 0.000144473 4 1 0.000016670 -0.000262921 -0.000143365 5 1 -0.000000009 0.000001979 0.000000967 6 1 -0.000000343 -0.000002469 0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358440 RMS 0.000163140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304908 RMS 0.000106560 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 58 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.67D-06 DEPred=-9.66D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 8.4853D-01 7.1080D-02 Trust test= 1.00D+00 RLast= 2.37D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45192 R2 0.00349 0.30227 R3 0.00212 0.00858 0.44551 R4 0.00640 0.00349 0.00211 0.45192 R5 0.00212 0.00858 -0.00002 0.00211 0.44551 A1 -0.00490 0.04543 0.00173 -0.00491 0.00173 A2 0.00278 -0.03178 0.00960 0.00278 0.00961 A3 0.01151 0.05618 0.01206 0.01152 0.01207 A4 -0.00490 0.04543 0.00173 -0.00491 0.00173 A5 0.01152 0.05618 0.01206 0.01152 0.01207 A6 0.00278 -0.03177 0.00961 0.00278 0.00962 D1 -0.01084 -0.03346 -0.00400 -0.01084 -0.00400 D2 -0.00064 -0.00355 -0.00080 -0.00064 -0.00080 D3 -0.00065 -0.00355 -0.00079 -0.00065 -0.00079 D4 0.00955 0.02636 0.00241 0.00955 0.00242 A1 A2 A3 A4 A5 A1 0.17009 A2 -0.01532 0.12430 A3 -0.01077 -0.03646 0.17335 A4 0.01009 -0.01532 -0.01077 0.17009 A5 -0.01077 -0.03646 0.01335 -0.01077 0.17335 A6 -0.01531 -0.03570 -0.03646 -0.01531 -0.03647 D1 -0.00272 -0.00696 -0.02095 -0.00272 -0.02096 D2 0.00193 -0.00136 -0.00043 0.00193 -0.00043 D3 0.00194 -0.00136 -0.00043 0.00194 -0.00043 D4 0.00659 0.00424 0.02010 0.00660 0.02010 A6 D1 D2 D3 D4 A6 0.12430 D1 -0.00697 0.02383 D2 -0.00136 -0.00035 0.00248 D3 -0.00136 -0.00035 0.00018 0.00248 D4 0.00425 -0.02224 0.00071 0.00071 0.02596 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03196 0.06668 0.13151 0.16000 0.16000 Eigenvalues --- 0.20183 0.37267 0.44553 0.44553 0.44647 Eigenvalues --- 0.465671000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.19583699D-02 Quartic linear search produced a step of 0.00409. Iteration 1 RMS(Cart)= 0.00001966 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 R2 2.80045 0.00000 0.00000 -0.00000 -0.00000 2.80045 R3 1.92488 -0.00000 0.00000 -0.00000 -0.00000 1.92487 R4 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92429 R5 1.92488 -0.00000 0.00000 -0.00000 -0.00000 1.92487 A1 1.83038 0.00004 0.00001 0.00000 0.00001 1.83039 A2 1.80241 0.00013 0.00003 0.00000 0.00003 1.80244 A3 1.81738 0.00004 0.00001 -0.00000 0.00001 1.81739 A4 1.83037 0.00004 0.00001 0.00000 0.00001 1.83038 A5 1.81738 0.00004 0.00001 -0.00000 0.00001 1.81739 A6 1.80241 0.00013 0.00003 0.00000 0.00003 1.80244 D1 0.99484 -0.00030 0.00000 0.00000 0.00000 0.99484 D2 2.88268 -0.00014 0.00004 0.00000 0.00004 2.88272 D3 2.88268 -0.00014 0.00004 0.00000 0.00004 2.88272 D4 -1.51266 0.00003 0.00007 0.00000 0.00007 -1.51258 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-4.782510D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0183 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4819 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0186 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0183 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0186 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.8729 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.2707 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 104.1283 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.8727 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.1281 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.2707 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 56.9999 -DE/DX = -0.0003 ! ! D2 D(1,2,3,6) 165.1654 -DE/DX = -0.0001 ! ! D3 D(5,2,3,4) 165.1655 -DE/DX = -0.0001 ! ! D4 D(5,2,3,6) -86.669 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00240926 RMS(Int)= 0.00303841 Iteration 2 RMS(Cart)= 0.00001191 RMS(Int)= 0.00303839 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303839 Iteration 1 RMS(Cart)= 0.00109514 RMS(Int)= 0.00138206 Iteration 2 RMS(Cart)= 0.00049827 RMS(Int)= 0.00154403 Iteration 3 RMS(Cart)= 0.00022683 RMS(Int)= 0.00170689 Iteration 4 RMS(Cart)= 0.00010329 RMS(Int)= 0.00179431 Iteration 5 RMS(Cart)= 0.00004704 RMS(Int)= 0.00183642 Iteration 6 RMS(Cart)= 0.00002142 RMS(Int)= 0.00185603 Iteration 7 RMS(Cart)= 0.00000976 RMS(Int)= 0.00186505 Iteration 8 RMS(Cart)= 0.00000444 RMS(Int)= 0.00186918 Iteration 9 RMS(Cart)= 0.00000202 RMS(Int)= 0.00187106 Iteration 10 RMS(Cart)= 0.00000092 RMS(Int)= 0.00187192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026941 -0.398410 -0.062966 2 7 0 0.046889 0.057476 0.844582 3 7 0 1.478718 -0.057477 1.208984 4 1 0 1.977406 0.398410 0.447142 5 1 0 -0.419324 -0.600137 1.467266 6 1 0 1.590540 0.600138 1.978778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018295 0.000000 3 N 2.000275 1.481937 0.000000 4 H 2.216425 2.000272 1.018295 0.000000 5 H 1.592566 1.018600 1.990918 2.789635 0.000000 6 H 2.789635 1.990915 1.018600 1.592566 2.396218 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.2931746 24.3612309 22.7820623 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9741521469 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.15D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000372 0.003349 -0.001451 Rot= 1.000000 -0.000220 0.000000 0.000865 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908145267 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000134869 0.000582012 -0.000610797 2 7 -0.000350001 -0.001257482 -0.000017998 3 7 0.000316125 0.001257437 0.000151314 4 1 0.000173320 -0.000581475 -0.000600925 5 1 -0.000230237 0.000271724 0.000515416 6 1 -0.000044075 -0.000272216 0.000562989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257482 RMS 0.000560398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882687 RMS 0.000413031 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 59 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45192 R2 0.00349 0.30227 R3 0.00212 0.00858 0.44551 R4 0.00640 0.00349 0.00211 0.45192 R5 0.00212 0.00858 -0.00002 0.00211 0.44551 A1 -0.00490 0.04543 0.00173 -0.00491 0.00173 A2 0.00278 -0.03178 0.00960 0.00278 0.00961 A3 0.01151 0.05618 0.01206 0.01152 0.01207 A4 -0.00490 0.04543 0.00173 -0.00491 0.00173 A5 0.01152 0.05618 0.01206 0.01152 0.01207 A6 0.00278 -0.03177 0.00961 0.00278 0.00962 D1 -0.01084 -0.03346 -0.00400 -0.01084 -0.00400 D2 -0.00064 -0.00355 -0.00080 -0.00064 -0.00080 D3 -0.00065 -0.00355 -0.00079 -0.00065 -0.00079 D4 0.00955 0.02636 0.00241 0.00955 0.00242 A1 A2 A3 A4 A5 A1 0.17009 A2 -0.01532 0.12430 A3 -0.01077 -0.03646 0.17335 A4 0.01009 -0.01532 -0.01077 0.17009 A5 -0.01077 -0.03646 0.01335 -0.01077 0.17335 A6 -0.01531 -0.03570 -0.03646 -0.01531 -0.03647 D1 -0.00272 -0.00696 -0.02095 -0.00272 -0.02096 D2 0.00193 -0.00136 -0.00043 0.00193 -0.00043 D3 0.00194 -0.00136 -0.00043 0.00194 -0.00043 D4 0.00659 0.00424 0.02010 0.00660 0.02010 A6 D1 D2 D3 D4 A6 0.12430 D1 -0.00697 0.02383 D2 -0.00136 -0.00035 0.00248 D3 -0.00136 -0.00035 0.00018 0.00248 D4 0.00425 -0.02224 0.00071 0.00071 0.02596 ITU= 0 Eigenvalues --- 0.03203 0.06710 0.13135 0.16000 0.16000 Eigenvalues --- 0.20183 0.37251 0.44553 0.44553 0.44649 Eigenvalues --- 0.465681000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.94252527D-05 EMin= 3.20301746D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00469121 RMS(Int)= 0.00002471 Iteration 2 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92430 0.00027 0.00000 0.00009 0.00009 1.92438 R2 2.80045 0.00043 0.00000 0.00031 0.00031 2.80076 R3 1.92487 0.00025 0.00000 0.00005 0.00005 1.92492 R4 1.92430 0.00027 0.00000 0.00009 0.00009 1.92438 R5 1.92487 0.00025 0.00000 0.00005 0.00005 1.92492 A1 1.82810 0.00017 0.00000 0.00127 0.00127 1.82937 A2 1.79529 0.00056 0.00000 0.00688 0.00686 1.80215 A3 1.81504 0.00030 0.00000 0.00227 0.00227 1.81731 A4 1.82810 0.00017 0.00000 0.00127 0.00127 1.82937 A5 1.81504 0.00030 0.00000 0.00227 0.00227 1.81731 A6 1.79529 0.00056 0.00000 0.00688 0.00686 1.80215 D1 1.01229 -0.00088 0.00000 0.00000 0.00000 1.01229 D2 2.89072 -0.00011 0.00000 0.00874 0.00874 2.89946 D3 2.89072 -0.00011 0.00000 0.00874 0.00874 2.89947 D4 -1.51403 0.00067 0.00000 0.01748 0.01749 -1.49654 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.007449 0.001800 NO RMS Displacement 0.004692 0.001200 NO Predicted change in Energy=-9.713923D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026734 -0.401050 -0.064638 2 7 0 0.047132 0.055424 0.842661 3 7 0 1.479423 -0.055426 1.207180 4 1 0 1.978023 0.401051 0.445574 5 1 0 -0.420354 -0.596196 1.470712 6 1 0 1.589797 0.596196 1.982297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018341 0.000000 3 N 2.001372 1.482100 0.000000 4 H 2.218723 2.001368 1.018340 0.000000 5 H 1.596972 1.018626 1.992745 2.792421 0.000000 6 H 2.792421 1.992741 1.018626 1.596971 2.392535 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.3016721 24.3616675 22.7506869 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9641587296 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000599 -0.002645 -0.002345 Rot= 1.000000 0.000174 0.000000 -0.000683 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908154991 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000049349 0.000238097 -0.000123657 2 7 -0.000057101 -0.000324160 0.000120658 3 7 -0.000007496 0.000324116 0.000133105 4 1 0.000015618 -0.000237593 -0.000132184 5 1 -0.000000073 0.000002104 0.000000973 6 1 -0.000000297 -0.000002563 0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324160 RMS 0.000148009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276924 RMS 0.000096801 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 59 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.72D-06 DEPred=-9.71D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 8.4853D-01 7.1406D-02 Trust test= 1.00D+00 RLast= 2.38D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45194 R2 0.00348 0.30222 R3 0.00214 0.00860 0.44554 R4 0.00641 0.00348 0.00214 0.45194 R5 0.00215 0.00860 0.00002 0.00214 0.44554 A1 -0.00491 0.04540 0.00173 -0.00492 0.00173 A2 0.00280 -0.03177 0.00965 0.00281 0.00966 A3 0.01151 0.05615 0.01207 0.01151 0.01208 A4 -0.00491 0.04540 0.00173 -0.00492 0.00173 A5 0.01151 0.05615 0.01207 0.01152 0.01208 A6 0.00281 -0.03177 0.00966 0.00281 0.00966 D1 -0.01088 -0.03347 -0.00407 -0.01088 -0.00407 D2 -0.00066 -0.00358 -0.00081 -0.00066 -0.00081 D3 -0.00066 -0.00358 -0.00081 -0.00066 -0.00081 D4 0.00956 0.02630 0.00245 0.00955 0.00245 A1 A2 A3 A4 A5 A1 0.17008 A2 -0.01534 0.12436 A3 -0.01079 -0.03646 0.17333 A4 0.01008 -0.01534 -0.01079 0.17008 A5 -0.01079 -0.03646 0.01333 -0.01079 0.17333 A6 -0.01533 -0.03565 -0.03646 -0.01533 -0.03647 D1 -0.00270 -0.00704 -0.02095 -0.00270 -0.02095 D2 0.00192 -0.00139 -0.00044 0.00192 -0.00044 D3 0.00193 -0.00139 -0.00045 0.00193 -0.00045 D4 0.00655 0.00426 0.02006 0.00656 0.02006 A6 D1 D2 D3 D4 A6 0.12435 D1 -0.00704 0.02394 D2 -0.00139 -0.00031 0.00247 D3 -0.00139 -0.00031 0.00017 0.00247 D4 0.00426 -0.02226 0.00066 0.00066 0.02588 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03185 0.06675 0.13151 0.16000 0.16000 Eigenvalues --- 0.20180 0.37256 0.44553 0.44553 0.44650 Eigenvalues --- 0.465751000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.18543021D-02 Quartic linear search produced a step of 0.00433. Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92438 -0.00000 0.00000 -0.00000 -0.00000 1.92438 R2 2.80076 0.00000 0.00000 -0.00000 -0.00000 2.80076 R3 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 R4 1.92438 -0.00000 0.00000 -0.00000 -0.00000 1.92438 R5 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A1 1.82937 0.00004 0.00001 0.00000 0.00001 1.82938 A2 1.80215 0.00011 0.00003 0.00000 0.00003 1.80218 A3 1.81731 0.00004 0.00001 0.00000 0.00001 1.81732 A4 1.82937 0.00004 0.00001 0.00000 0.00001 1.82938 A5 1.81731 0.00004 0.00001 0.00000 0.00001 1.81732 A6 1.80215 0.00011 0.00003 0.00000 0.00003 1.80218 D1 1.01229 -0.00028 0.00000 0.00000 0.00000 1.01229 D2 2.89946 -0.00013 0.00004 0.00000 0.00004 2.89950 D3 2.89947 -0.00013 0.00004 0.00000 0.00004 2.89951 D4 -1.49654 0.00003 0.00008 0.00000 0.00008 -1.49646 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-4.072508D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0183 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4821 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0186 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0183 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0186 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.8152 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.2556 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 104.1243 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.8149 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.124 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.2556 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 57.9999 -DE/DX = -0.0003 ! ! D2 D(1,2,3,6) 166.127 -DE/DX = -0.0001 ! ! D3 D(5,2,3,4) 166.1272 -DE/DX = -0.0001 ! ! D4 D(5,2,3,6) -85.7456 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00241062 RMS(Int)= 0.00303912 Iteration 2 RMS(Cart)= 0.00001184 RMS(Int)= 0.00303910 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303910 Iteration 1 RMS(Cart)= 0.00109628 RMS(Int)= 0.00138302 Iteration 2 RMS(Cart)= 0.00049902 RMS(Int)= 0.00154511 Iteration 3 RMS(Cart)= 0.00022728 RMS(Int)= 0.00170818 Iteration 4 RMS(Cart)= 0.00010354 RMS(Int)= 0.00179576 Iteration 5 RMS(Cart)= 0.00004717 RMS(Int)= 0.00183796 Iteration 6 RMS(Cart)= 0.00002149 RMS(Int)= 0.00185763 Iteration 7 RMS(Cart)= 0.00000979 RMS(Int)= 0.00186668 Iteration 8 RMS(Cart)= 0.00000446 RMS(Int)= 0.00187082 Iteration 9 RMS(Cart)= 0.00000203 RMS(Int)= 0.00187271 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00187357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027132 -0.405349 -0.062193 2 7 0 0.047626 0.058022 0.841532 3 7 0 1.479530 -0.058023 1.205953 4 1 0 1.977204 0.405349 0.447913 5 1 0 -0.419911 -0.593607 1.469533 6 1 0 1.589972 0.593608 1.981049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018342 0.000000 3 N 1.999715 1.482100 0.000000 4 H 2.221441 1.999711 1.018341 0.000000 5 H 1.592451 1.018624 1.991030 2.790659 0.000000 6 H 2.790659 1.991026 1.018624 1.592450 2.389719 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.2567456 24.3624894 22.7787328 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9725211582 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000381 0.003340 -0.001484 Rot= 1.000000 -0.000220 0.000000 0.000863 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908136865 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000129768 0.000556922 -0.000604079 2 7 -0.000343282 -0.001229685 -0.000022662 3 7 0.000312446 0.001229652 0.000144034 4 1 0.000174606 -0.000556427 -0.000592594 5 1 -0.000229504 0.000276176 0.000513961 6 1 -0.000044035 -0.000276639 0.000561340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229685 RMS 0.000549280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859212 RMS 0.000406907 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 60 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45194 R2 0.00348 0.30222 R3 0.00214 0.00860 0.44554 R4 0.00641 0.00348 0.00214 0.45194 R5 0.00215 0.00860 0.00002 0.00214 0.44554 A1 -0.00491 0.04540 0.00173 -0.00492 0.00173 A2 0.00280 -0.03177 0.00965 0.00281 0.00966 A3 0.01151 0.05615 0.01207 0.01151 0.01208 A4 -0.00491 0.04540 0.00173 -0.00492 0.00173 A5 0.01151 0.05615 0.01207 0.01152 0.01208 A6 0.00281 -0.03177 0.00966 0.00281 0.00966 D1 -0.01088 -0.03347 -0.00407 -0.01088 -0.00407 D2 -0.00066 -0.00358 -0.00081 -0.00066 -0.00081 D3 -0.00066 -0.00358 -0.00081 -0.00066 -0.00081 D4 0.00956 0.02630 0.00245 0.00955 0.00245 A1 A2 A3 A4 A5 A1 0.17008 A2 -0.01534 0.12436 A3 -0.01079 -0.03646 0.17333 A4 0.01008 -0.01534 -0.01079 0.17008 A5 -0.01079 -0.03646 0.01333 -0.01079 0.17333 A6 -0.01533 -0.03565 -0.03646 -0.01533 -0.03647 D1 -0.00270 -0.00704 -0.02095 -0.00270 -0.02095 D2 0.00192 -0.00139 -0.00044 0.00192 -0.00044 D3 0.00193 -0.00139 -0.00045 0.00193 -0.00045 D4 0.00655 0.00426 0.02006 0.00656 0.02006 A6 D1 D2 D3 D4 A6 0.12435 D1 -0.00704 0.02394 D2 -0.00139 -0.00031 0.00247 D3 -0.00139 -0.00031 0.00017 0.00247 D4 0.00426 -0.02226 0.00066 0.00066 0.02588 ITU= 0 Eigenvalues --- 0.03193 0.06717 0.13136 0.16000 0.16000 Eigenvalues --- 0.20180 0.37240 0.44553 0.44553 0.44651 Eigenvalues --- 0.465761000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.95255980D-05 EMin= 3.19260634D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00470826 RMS(Int)= 0.00002495 Iteration 2 RMS(Cart)= 0.00002199 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92439 0.00027 0.00000 0.00008 0.00008 1.92447 R2 2.80076 0.00042 0.00000 0.00029 0.00029 2.80105 R3 1.92492 0.00025 0.00000 0.00005 0.00005 1.92497 R4 1.92439 0.00027 0.00000 0.00008 0.00008 1.92447 R5 1.92492 0.00025 0.00000 0.00005 0.00005 1.92497 A1 1.82710 0.00017 0.00000 0.00131 0.00131 1.82840 A2 1.79502 0.00055 0.00000 0.00690 0.00689 1.80191 A3 1.81498 0.00029 0.00000 0.00229 0.00229 1.81727 A4 1.82709 0.00017 0.00000 0.00131 0.00131 1.82840 A5 1.81498 0.00029 0.00000 0.00229 0.00229 1.81726 A6 1.79502 0.00055 0.00000 0.00690 0.00689 1.80191 D1 1.02974 -0.00086 0.00000 0.00000 0.00000 1.02974 D2 2.90751 -0.00010 0.00000 0.00878 0.00878 2.91629 D3 2.90751 -0.00010 0.00000 0.00878 0.00878 2.91630 D4 -1.49790 0.00066 0.00000 0.01756 0.01757 -1.48033 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.007532 0.001800 NO RMS Displacement 0.004709 0.001200 NO Predicted change in Energy=-9.764514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026928 -0.408015 -0.063850 2 7 0 0.047869 0.055944 0.839619 3 7 0 1.480231 -0.055946 1.204156 4 1 0 1.977816 0.408016 0.446360 5 1 0 -0.420934 -0.589621 1.472956 6 1 0 1.589235 0.589622 1.984545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018385 0.000000 3 N 2.000830 1.482251 0.000000 4 H 2.223784 2.000826 1.018384 0.000000 5 H 1.596870 1.018649 1.992860 2.793417 0.000000 6 H 2.793417 1.992856 1.018649 1.596868 2.386025 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.2670871 24.3630721 22.7474657 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9626450633 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000597 -0.002680 -0.002336 Rot= 1.000000 0.000176 0.000000 -0.000692 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908146641 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000045101 0.000214303 -0.000113650 2 7 -0.000052192 -0.000292102 0.000110798 3 7 -0.000007096 0.000292068 0.000122102 4 1 0.000014579 -0.000213854 -0.000121361 5 1 -0.000000142 0.000002235 0.000000980 6 1 -0.000000249 -0.000002650 0.000001130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292102 RMS 0.000133781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250546 RMS 0.000087598 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 60 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.78D-06 DEPred=-9.76D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 8.4853D-01 7.1740D-02 Trust test= 1.00D+00 RLast= 2.39D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45195 R2 0.00348 0.30218 R3 0.00217 0.00863 0.44558 R4 0.00643 0.00348 0.00217 0.45195 R5 0.00217 0.00862 0.00006 0.00217 0.44558 A1 -0.00492 0.04537 0.00173 -0.00493 0.00172 A2 0.00284 -0.03177 0.00970 0.00284 0.00971 A3 0.01151 0.05612 0.01208 0.01151 0.01208 A4 -0.00492 0.04538 0.00173 -0.00493 0.00173 A5 0.01151 0.05612 0.01208 0.01151 0.01209 A6 0.00284 -0.03176 0.00971 0.00284 0.00971 D1 -0.01092 -0.03348 -0.00414 -0.01092 -0.00414 D2 -0.00068 -0.00362 -0.00083 -0.00068 -0.00083 D3 -0.00068 -0.00362 -0.00082 -0.00068 -0.00083 D4 0.00956 0.02624 0.00248 0.00955 0.00248 A1 A2 A3 A4 A5 A1 0.17006 A2 -0.01535 0.12441 A3 -0.01081 -0.03646 0.17330 A4 0.01006 -0.01535 -0.01081 0.17006 A5 -0.01081 -0.03647 0.01331 -0.01081 0.17331 A6 -0.01534 -0.03559 -0.03647 -0.01534 -0.03647 D1 -0.00268 -0.00711 -0.02094 -0.00268 -0.02095 D2 0.00191 -0.00142 -0.00046 0.00191 -0.00046 D3 0.00192 -0.00142 -0.00047 0.00192 -0.00047 D4 0.00651 0.00427 0.02001 0.00651 0.02002 A6 D1 D2 D3 D4 A6 0.12441 D1 -0.00712 0.02404 D2 -0.00142 -0.00027 0.00247 D3 -0.00142 -0.00027 0.00017 0.00247 D4 0.00427 -0.02228 0.00061 0.00061 0.02580 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03174 0.06681 0.13152 0.16000 0.16000 Eigenvalues --- 0.20178 0.37245 0.44553 0.44553 0.44652 Eigenvalues --- 0.465821000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.17429733D-02 Quartic linear search produced a step of 0.00456. Iteration 1 RMS(Cart)= 0.00002211 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92447 -0.00000 0.00000 -0.00000 -0.00000 1.92447 R2 2.80105 0.00000 0.00000 -0.00000 -0.00000 2.80105 R3 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92496 R4 1.92447 -0.00000 0.00000 -0.00000 -0.00000 1.92446 R5 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A1 1.82840 0.00003 0.00001 0.00000 0.00001 1.82841 A2 1.80191 0.00010 0.00003 -0.00000 0.00003 1.80194 A3 1.81727 0.00003 0.00001 0.00000 0.00001 1.81728 A4 1.82840 0.00003 0.00001 0.00001 0.00001 1.82841 A5 1.81726 0.00003 0.00001 0.00000 0.00001 1.81727 A6 1.80191 0.00010 0.00003 -0.00000 0.00003 1.80194 D1 1.02974 -0.00025 0.00000 0.00000 0.00000 1.02974 D2 2.91629 -0.00011 0.00004 0.00000 0.00004 2.91634 D3 2.91630 -0.00011 0.00004 0.00000 0.00004 2.91634 D4 -1.48033 0.00002 0.00008 0.00000 0.00008 -1.48025 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-3.359308D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0184 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4823 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0186 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0184 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0186 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.7598 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.2416 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 104.1217 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.7595 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.1215 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.2416 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 58.9999 -DE/DX = -0.0003 ! ! D2 D(1,2,3,6) 167.0913 -DE/DX = -0.0001 ! ! D3 D(5,2,3,4) 167.0916 -DE/DX = -0.0001 ! ! D4 D(5,2,3,6) -84.8169 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00241202 RMS(Int)= 0.00303979 Iteration 2 RMS(Cart)= 0.00001176 RMS(Int)= 0.00303977 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303977 Iteration 1 RMS(Cart)= 0.00109741 RMS(Int)= 0.00138391 Iteration 2 RMS(Cart)= 0.00049975 RMS(Int)= 0.00154612 Iteration 3 RMS(Cart)= 0.00022771 RMS(Int)= 0.00170938 Iteration 4 RMS(Cart)= 0.00010378 RMS(Int)= 0.00179711 Iteration 5 RMS(Cart)= 0.00004730 RMS(Int)= 0.00183940 Iteration 6 RMS(Cart)= 0.00002156 RMS(Int)= 0.00185912 Iteration 7 RMS(Cart)= 0.00000983 RMS(Int)= 0.00186820 Iteration 8 RMS(Cart)= 0.00000448 RMS(Int)= 0.00187235 Iteration 9 RMS(Cart)= 0.00000204 RMS(Int)= 0.00187425 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00187512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027360 -0.412295 -0.061367 2 7 0 0.048370 0.058533 0.838464 3 7 0 1.480343 -0.058535 1.202903 4 1 0 1.977009 0.412296 0.448747 5 1 0 -0.420465 -0.587041 1.471765 6 1 0 1.589392 0.587042 1.983275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018386 0.000000 3 N 1.999173 1.482251 0.000000 4 H 2.226580 1.999169 1.018385 0.000000 5 H 1.592345 1.018647 1.991150 2.791616 0.000000 6 H 2.791616 1.991146 1.018647 1.592344 2.383199 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.2225502 24.3636928 22.7756606 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9710100905 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000389 0.003330 -0.001517 Rot= 1.000000 -0.000219 -0.000000 0.000860 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908129285 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000124761 0.000533328 -0.000597641 2 7 -0.000336887 -0.001204057 -0.000026985 3 7 0.000308885 0.001204039 0.000137216 4 1 0.000175952 -0.000532895 -0.000584559 5 1 -0.000228798 0.000280591 0.000512382 6 1 -0.000043913 -0.000281007 0.000559586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001204057 RMS 0.000539001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837291 RMS 0.000401258 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 61 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45195 R2 0.00348 0.30218 R3 0.00217 0.00863 0.44558 R4 0.00643 0.00348 0.00217 0.45195 R5 0.00217 0.00862 0.00006 0.00217 0.44558 A1 -0.00492 0.04537 0.00173 -0.00493 0.00172 A2 0.00284 -0.03177 0.00970 0.00284 0.00971 A3 0.01151 0.05612 0.01208 0.01151 0.01208 A4 -0.00492 0.04538 0.00173 -0.00493 0.00173 A5 0.01151 0.05612 0.01208 0.01151 0.01209 A6 0.00284 -0.03176 0.00971 0.00284 0.00971 D1 -0.01092 -0.03348 -0.00414 -0.01092 -0.00414 D2 -0.00068 -0.00362 -0.00083 -0.00068 -0.00083 D3 -0.00068 -0.00362 -0.00082 -0.00068 -0.00083 D4 0.00956 0.02624 0.00248 0.00955 0.00248 A1 A2 A3 A4 A5 A1 0.17006 A2 -0.01535 0.12441 A3 -0.01081 -0.03646 0.17330 A4 0.01006 -0.01535 -0.01081 0.17006 A5 -0.01081 -0.03647 0.01331 -0.01081 0.17331 A6 -0.01534 -0.03559 -0.03647 -0.01534 -0.03647 D1 -0.00268 -0.00711 -0.02094 -0.00268 -0.02095 D2 0.00191 -0.00142 -0.00046 0.00191 -0.00046 D3 0.00192 -0.00142 -0.00047 0.00192 -0.00047 D4 0.00651 0.00427 0.02001 0.00651 0.02002 A6 D1 D2 D3 D4 A6 0.12441 D1 -0.00712 0.02404 D2 -0.00142 -0.00027 0.00247 D3 -0.00142 -0.00027 0.00017 0.00247 D4 0.00427 -0.02228 0.00061 0.00061 0.02580 ITU= 0 Eigenvalues --- 0.03181 0.06723 0.13136 0.16000 0.16000 Eigenvalues --- 0.20178 0.37228 0.44553 0.44553 0.44654 Eigenvalues --- 0.465831000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.96268017D-05 EMin= 3.18147045D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00472583 RMS(Int)= 0.00002520 Iteration 2 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92447 0.00027 0.00000 0.00008 0.00008 1.92455 R2 2.80105 0.00042 0.00000 0.00027 0.00027 2.80131 R3 1.92496 0.00025 0.00000 0.00004 0.00004 1.92501 R4 1.92447 0.00027 0.00000 0.00008 0.00008 1.92455 R5 1.92496 0.00025 0.00000 0.00004 0.00004 1.92501 A1 1.82613 0.00017 0.00000 0.00135 0.00135 1.82748 A2 1.79477 0.00054 0.00000 0.00693 0.00691 1.80168 A3 1.81494 0.00029 0.00000 0.00231 0.00231 1.81725 A4 1.82613 0.00017 0.00000 0.00135 0.00135 1.82747 A5 1.81494 0.00029 0.00000 0.00231 0.00231 1.81725 A6 1.79477 0.00054 0.00000 0.00693 0.00691 1.80168 D1 1.04719 -0.00084 0.00000 0.00000 0.00000 1.04720 D2 2.92435 -0.00009 0.00000 0.00882 0.00883 2.93317 D3 2.92435 -0.00009 0.00000 0.00882 0.00883 2.93318 D4 -1.48168 0.00066 0.00000 0.01764 0.01765 -1.46403 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.007616 0.001800 NO RMS Displacement 0.004727 0.001200 NO Predicted change in Energy=-9.815524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027158 -0.414987 -0.063007 2 7 0 0.048613 0.056428 0.836559 3 7 0 1.481040 -0.056430 1.201113 4 1 0 1.977616 0.414987 0.447210 5 1 0 -0.421483 -0.583010 1.475164 6 1 0 1.588661 0.583011 1.986747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018427 0.000000 3 N 2.000306 1.482391 0.000000 4 H 2.228968 2.000302 1.018426 0.000000 5 H 1.596777 1.018670 1.992984 2.794345 0.000000 6 H 2.794345 1.992980 1.018669 1.596775 2.379496 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.2348341 24.3644102 22.7444973 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9612496939 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000594 -0.002715 -0.002326 Rot= 1.000000 0.000178 0.000000 -0.000701 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908139113 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000041012 0.000191993 -0.000103955 2 7 -0.000047464 -0.000262135 0.000101243 3 7 -0.000006685 0.000262112 0.000111462 4 1 0.000013555 -0.000191615 -0.000110890 5 1 -0.000000217 0.000002374 0.000000990 6 1 -0.000000200 -0.000002730 0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262135 RMS 0.000120405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225686 RMS 0.000078922 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 61 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.83D-06 DEPred=-9.82D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 8.4853D-01 7.2083D-02 Trust test= 1.00D+00 RLast= 2.40D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45197 R2 0.00349 0.30215 R3 0.00220 0.00865 0.44562 R4 0.00645 0.00349 0.00220 0.45197 R5 0.00220 0.00865 0.00010 0.00220 0.44562 A1 -0.00493 0.04535 0.00172 -0.00494 0.00172 A2 0.00287 -0.03176 0.00975 0.00287 0.00976 A3 0.01150 0.05608 0.01209 0.01150 0.01209 A4 -0.00493 0.04535 0.00173 -0.00494 0.00173 A5 0.01150 0.05608 0.01209 0.01150 0.01209 A6 0.00287 -0.03176 0.00976 0.00287 0.00977 D1 -0.01097 -0.03348 -0.00421 -0.01096 -0.00421 D2 -0.00070 -0.00365 -0.00085 -0.00070 -0.00085 D3 -0.00070 -0.00365 -0.00084 -0.00070 -0.00084 D4 0.00956 0.02619 0.00252 0.00956 0.00252 A1 A2 A3 A4 A5 A1 0.17005 A2 -0.01536 0.12447 A3 -0.01083 -0.03647 0.17328 A4 0.01005 -0.01537 -0.01083 0.17005 A5 -0.01083 -0.03647 0.01328 -0.01083 0.17328 A6 -0.01535 -0.03553 -0.03647 -0.01536 -0.03648 D1 -0.00266 -0.00719 -0.02093 -0.00266 -0.02094 D2 0.00190 -0.00146 -0.00048 0.00190 -0.00048 D3 0.00191 -0.00145 -0.00049 0.00191 -0.00049 D4 0.00647 0.00428 0.01996 0.00647 0.01997 A6 D1 D2 D3 D4 A6 0.12447 D1 -0.00720 0.02414 D2 -0.00145 -0.00022 0.00247 D3 -0.00145 -0.00022 0.00017 0.00247 D4 0.00429 -0.02229 0.00056 0.00056 0.02572 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03162 0.06687 0.13153 0.16000 0.16000 Eigenvalues --- 0.20176 0.37233 0.44553 0.44553 0.44655 Eigenvalues --- 0.465901000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.16243048D-02 Quartic linear search produced a step of 0.00481. Iteration 1 RMS(Cart)= 0.00002341 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 R2 2.80131 0.00000 0.00000 -0.00000 -0.00000 2.80131 R3 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 R4 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92454 R5 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A1 1.82748 0.00003 0.00001 0.00001 0.00001 1.82749 A2 1.80168 0.00009 0.00003 -0.00000 0.00003 1.80171 A3 1.81725 0.00003 0.00001 0.00000 0.00001 1.81726 A4 1.82747 0.00003 0.00001 0.00001 0.00001 1.82749 A5 1.81725 0.00003 0.00001 0.00000 0.00001 1.81726 A6 1.80168 0.00009 0.00003 -0.00000 0.00003 1.80171 D1 1.04720 -0.00023 0.00000 0.00000 0.00000 1.04720 D2 2.93317 -0.00010 0.00004 0.00000 0.00005 2.93322 D3 2.93318 -0.00010 0.00004 0.00000 0.00005 2.93322 D4 -1.46403 0.00002 0.00008 0.00000 0.00009 -1.46394 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-2.640956D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0184 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4824 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0187 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0184 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0187 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.7068 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.2288 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 104.1208 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.7065 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.1205 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.2287 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 59.9999 -DE/DX = -0.0002 ! ! D2 D(1,2,3,6) 168.0584 -DE/DX = -0.0001 ! ! D3 D(5,2,3,4) 168.0586 -DE/DX = -0.0001 ! ! D4 D(5,2,3,6) -83.8829 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00241348 RMS(Int)= 0.00304040 Iteration 2 RMS(Cart)= 0.00001169 RMS(Int)= 0.00304039 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304039 Iteration 1 RMS(Cart)= 0.00109852 RMS(Int)= 0.00138474 Iteration 2 RMS(Cart)= 0.00050046 RMS(Int)= 0.00154706 Iteration 3 RMS(Cart)= 0.00022812 RMS(Int)= 0.00171050 Iteration 4 RMS(Cart)= 0.00010401 RMS(Int)= 0.00179836 Iteration 5 RMS(Cart)= 0.00004743 RMS(Int)= 0.00184074 Iteration 6 RMS(Cart)= 0.00002163 RMS(Int)= 0.00186050 Iteration 7 RMS(Cart)= 0.00000986 RMS(Int)= 0.00186960 Iteration 8 RMS(Cart)= 0.00000450 RMS(Int)= 0.00187377 Iteration 9 RMS(Cart)= 0.00000205 RMS(Int)= 0.00187568 Iteration 10 RMS(Cart)= 0.00000094 RMS(Int)= 0.00187655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027623 -0.419248 -0.060488 2 7 0 0.049122 0.059009 0.835378 3 7 0 1.481158 -0.059010 1.199833 4 1 0 1.976820 0.419249 0.449646 5 1 0 -0.420987 -0.580438 1.473962 6 1 0 1.588800 0.580439 1.985454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018428 0.000000 3 N 1.998649 1.482391 0.000000 4 H 2.231838 1.998645 1.018427 0.000000 5 H 1.592248 1.018668 1.991278 2.792504 0.000000 6 H 2.792503 1.991274 1.018667 1.592246 2.376658 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1906443 24.3648372 22.7728396 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9696181773 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000397 0.003320 -0.001549 Rot= 1.000000 -0.000218 -0.000000 0.000858 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908122479 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000119848 0.000511139 -0.000591478 2 7 -0.000330812 -0.001180461 -0.000030970 3 7 0.000305439 0.001180461 0.000130855 4 1 0.000177354 -0.000510786 -0.000576814 5 1 -0.000228123 0.000284966 0.000510677 6 1 -0.000043706 -0.000285319 0.000557729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180461 RMS 0.000529504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000816833 RMS 0.000396049 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 62 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45197 R2 0.00349 0.30215 R3 0.00220 0.00865 0.44562 R4 0.00645 0.00349 0.00220 0.45197 R5 0.00220 0.00865 0.00010 0.00220 0.44562 A1 -0.00493 0.04535 0.00172 -0.00494 0.00172 A2 0.00287 -0.03176 0.00975 0.00287 0.00976 A3 0.01150 0.05608 0.01209 0.01150 0.01209 A4 -0.00493 0.04535 0.00173 -0.00494 0.00173 A5 0.01150 0.05608 0.01209 0.01150 0.01209 A6 0.00287 -0.03176 0.00976 0.00287 0.00977 D1 -0.01097 -0.03348 -0.00421 -0.01096 -0.00421 D2 -0.00070 -0.00365 -0.00085 -0.00070 -0.00085 D3 -0.00070 -0.00365 -0.00084 -0.00070 -0.00084 D4 0.00956 0.02619 0.00252 0.00956 0.00252 A1 A2 A3 A4 A5 A1 0.17005 A2 -0.01536 0.12447 A3 -0.01083 -0.03647 0.17328 A4 0.01005 -0.01537 -0.01083 0.17005 A5 -0.01083 -0.03647 0.01328 -0.01083 0.17328 A6 -0.01535 -0.03553 -0.03647 -0.01536 -0.03648 D1 -0.00266 -0.00719 -0.02093 -0.00266 -0.02094 D2 0.00190 -0.00146 -0.00048 0.00190 -0.00048 D3 0.00191 -0.00145 -0.00049 0.00191 -0.00049 D4 0.00647 0.00428 0.01996 0.00647 0.01997 A6 D1 D2 D3 D4 A6 0.12447 D1 -0.00720 0.02414 D2 -0.00145 -0.00022 0.00247 D3 -0.00145 -0.00022 0.00017 0.00247 D4 0.00429 -0.02229 0.00056 0.00056 0.02572 ITU= 0 Eigenvalues --- 0.03170 0.06728 0.13137 0.16000 0.16000 Eigenvalues --- 0.20176 0.37217 0.44553 0.44553 0.44656 Eigenvalues --- 0.465911000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.97288926D-05 EMin= 3.16960193D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00474395 RMS(Int)= 0.00002545 Iteration 2 RMS(Cart)= 0.00002257 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Iteration 1 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92455 0.00027 0.00000 0.00007 0.00007 1.92462 R2 2.80131 0.00042 0.00000 0.00024 0.00024 2.80156 R3 1.92500 0.00025 0.00000 0.00004 0.00004 1.92504 R4 1.92455 0.00027 0.00000 0.00007 0.00007 1.92462 R5 1.92500 0.00025 0.00000 0.00004 0.00004 1.92504 A1 1.82521 0.00017 0.00000 0.00139 0.00139 1.82660 A2 1.79454 0.00053 0.00000 0.00695 0.00694 1.80148 A3 1.81493 0.00029 0.00000 0.00233 0.00233 1.81726 A4 1.82521 0.00017 0.00000 0.00139 0.00139 1.82659 A5 1.81493 0.00029 0.00000 0.00233 0.00233 1.81726 A6 1.79454 0.00053 0.00000 0.00695 0.00694 1.80148 D1 1.06465 -0.00082 0.00000 0.00000 0.00000 1.06465 D2 2.94123 -0.00008 0.00000 0.00886 0.00887 2.95010 D3 2.94123 -0.00008 0.00000 0.00887 0.00887 2.95010 D4 -1.46537 0.00066 0.00000 0.01773 0.01774 -1.44763 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.007701 0.001800 NO RMS Displacement 0.004745 0.001200 NO Predicted change in Energy=-9.866969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027424 -0.421966 -0.062111 2 7 0 0.049365 0.056876 0.833482 3 7 0 1.481851 -0.056878 1.198051 4 1 0 1.977421 0.421967 0.448124 5 1 0 -0.422002 -0.576363 1.477336 6 1 0 1.588078 0.576364 1.988902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018466 0.000000 3 N 1.999802 1.482520 0.000000 4 H 2.234271 1.999798 1.018466 0.000000 5 H 1.596693 1.018688 1.993118 2.795204 0.000000 6 H 2.795204 1.993113 1.018688 1.596691 2.372951 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.2049690 24.3656779 22.7417762 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9599719896 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000592 -0.002750 -0.002316 Rot= 1.000000 0.000181 0.000000 -0.000711 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908132361 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000037079 0.000171076 -0.000094563 2 7 -0.000042911 -0.000234126 0.000091986 3 7 -0.000006263 0.000234115 0.000101175 4 1 0.000012544 -0.000170784 -0.000100764 5 1 -0.000000298 0.000002521 0.000001001 6 1 -0.000000150 -0.000002802 0.000001167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234126 RMS 0.000107827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202251 RMS 0.000070740 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 62 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.88D-06 DEPred=-9.87D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 8.4853D-01 7.2435D-02 Trust test= 1.00D+00 RLast= 2.41D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45199 R2 0.00349 0.30211 R3 0.00223 0.00867 0.44566 R4 0.00646 0.00349 0.00223 0.45199 R5 0.00223 0.00867 0.00014 0.00223 0.44566 A1 -0.00494 0.04532 0.00172 -0.00495 0.00172 A2 0.00290 -0.03175 0.00981 0.00290 0.00981 A3 0.01149 0.05605 0.01210 0.01149 0.01210 A4 -0.00494 0.04532 0.00173 -0.00495 0.00172 A5 0.01150 0.05605 0.01210 0.01150 0.01210 A6 0.00290 -0.03175 0.00981 0.00291 0.00982 D1 -0.01101 -0.03349 -0.00428 -0.01101 -0.00428 D2 -0.00072 -0.00368 -0.00086 -0.00072 -0.00086 D3 -0.00072 -0.00368 -0.00086 -0.00072 -0.00086 D4 0.00956 0.02613 0.00256 0.00956 0.00255 A1 A2 A3 A4 A5 A1 0.17004 A2 -0.01538 0.12454 A3 -0.01085 -0.03648 0.17325 A4 0.01004 -0.01538 -0.01085 0.17004 A5 -0.01085 -0.03648 0.01325 -0.01086 0.17325 A6 -0.01537 -0.03547 -0.03648 -0.01537 -0.03649 D1 -0.00264 -0.00727 -0.02092 -0.00264 -0.02092 D2 0.00189 -0.00149 -0.00050 0.00189 -0.00050 D3 0.00190 -0.00149 -0.00051 0.00190 -0.00051 D4 0.00643 0.00430 0.01991 0.00643 0.01991 A6 D1 D2 D3 D4 A6 0.12453 D1 -0.00728 0.02424 D2 -0.00149 -0.00018 0.00247 D3 -0.00149 -0.00018 0.00017 0.00247 D4 0.00430 -0.02230 0.00051 0.00051 0.02563 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03150 0.06692 0.13154 0.16000 0.16000 Eigenvalues --- 0.20174 0.37222 0.44553 0.44553 0.44657 Eigenvalues --- 0.465991000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.14982223D-02 Quartic linear search produced a step of 0.00506. Iteration 1 RMS(Cart)= 0.00002474 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 R2 2.80156 0.00000 0.00000 -0.00000 -0.00000 2.80155 R3 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 R4 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 R5 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A1 1.82660 0.00003 0.00001 0.00001 0.00001 1.82661 A2 1.80148 0.00008 0.00004 -0.00000 0.00003 1.80151 A3 1.81726 0.00003 0.00001 0.00000 0.00001 1.81728 A4 1.82659 0.00003 0.00001 0.00001 0.00001 1.82660 A5 1.81726 0.00003 0.00001 0.00000 0.00002 1.81727 A6 1.80148 0.00008 0.00004 -0.00000 0.00003 1.80151 D1 1.06465 -0.00020 0.00000 0.00000 0.00000 1.06465 D2 2.95010 -0.00009 0.00004 0.00000 0.00005 2.95015 D3 2.95010 -0.00009 0.00004 0.00000 0.00005 2.95015 D4 -1.44763 0.00002 0.00009 0.00000 0.00009 -1.44754 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-1.915114D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4825 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0187 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0185 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0187 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.6563 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.2171 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 104.1215 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.656 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.1212 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.217 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 60.9999 -DE/DX = -0.0002 ! ! D2 D(1,2,3,6) 169.0281 -DE/DX = -0.0001 ! ! D3 D(5,2,3,4) 169.0284 -DE/DX = -0.0001 ! ! D4 D(5,2,3,6) -82.9433 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00241499 RMS(Int)= 0.00304097 Iteration 2 RMS(Cart)= 0.00001162 RMS(Int)= 0.00304095 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304095 Iteration 1 RMS(Cart)= 0.00109962 RMS(Int)= 0.00138550 Iteration 2 RMS(Cart)= 0.00050114 RMS(Int)= 0.00154792 Iteration 3 RMS(Cart)= 0.00022852 RMS(Int)= 0.00171152 Iteration 4 RMS(Cart)= 0.00010423 RMS(Int)= 0.00179951 Iteration 5 RMS(Cart)= 0.00004754 RMS(Int)= 0.00184197 Iteration 6 RMS(Cart)= 0.00002169 RMS(Int)= 0.00186177 Iteration 7 RMS(Cart)= 0.00000989 RMS(Int)= 0.00187090 Iteration 8 RMS(Cart)= 0.00000451 RMS(Int)= 0.00187508 Iteration 9 RMS(Cart)= 0.00000206 RMS(Int)= 0.00187699 Iteration 10 RMS(Cart)= 0.00000094 RMS(Int)= 0.00187786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027921 -0.426208 -0.059554 2 7 0 0.049881 0.059447 0.832276 3 7 0 1.481973 -0.059449 1.196745 4 1 0 1.976635 0.426209 0.450608 5 1 0 -0.421478 -0.573800 1.476123 6 1 0 1.588198 0.573801 1.987587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018467 0.000000 3 N 1.998144 1.482519 0.000000 4 H 2.237213 1.998140 1.018467 0.000000 5 H 1.592161 1.018686 1.991416 2.793322 0.000000 6 H 2.793321 1.991412 1.018686 1.592159 2.370102 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1610832 24.3659191 22.7702641 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9683448045 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000405 0.003309 -0.001582 Rot= 1.000000 -0.000218 -0.000000 0.000855 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908116406 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000115030 0.000490260 -0.000585581 2 7 -0.000325051 -0.001158755 -0.000034622 3 7 0.000302104 0.001158773 0.000124938 4 1 0.000178808 -0.000490004 -0.000569350 5 1 -0.000227479 0.000289300 0.000508844 6 1 -0.000043412 -0.000289573 0.000555770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001158773 RMS 0.000520732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000797743 RMS 0.000391246 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 63 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45199 R2 0.00349 0.30211 R3 0.00223 0.00867 0.44566 R4 0.00646 0.00349 0.00223 0.45199 R5 0.00223 0.00867 0.00014 0.00223 0.44566 A1 -0.00494 0.04532 0.00172 -0.00495 0.00172 A2 0.00290 -0.03175 0.00981 0.00290 0.00981 A3 0.01149 0.05605 0.01210 0.01149 0.01210 A4 -0.00494 0.04532 0.00173 -0.00495 0.00172 A5 0.01150 0.05605 0.01210 0.01150 0.01210 A6 0.00290 -0.03175 0.00981 0.00291 0.00982 D1 -0.01101 -0.03349 -0.00428 -0.01101 -0.00428 D2 -0.00072 -0.00368 -0.00086 -0.00072 -0.00086 D3 -0.00072 -0.00368 -0.00086 -0.00072 -0.00086 D4 0.00956 0.02613 0.00256 0.00956 0.00255 A1 A2 A3 A4 A5 A1 0.17004 A2 -0.01538 0.12454 A3 -0.01085 -0.03648 0.17325 A4 0.01004 -0.01538 -0.01085 0.17004 A5 -0.01085 -0.03648 0.01325 -0.01086 0.17325 A6 -0.01537 -0.03547 -0.03648 -0.01537 -0.03649 D1 -0.00264 -0.00727 -0.02092 -0.00264 -0.02092 D2 0.00189 -0.00149 -0.00050 0.00189 -0.00050 D3 0.00190 -0.00149 -0.00051 0.00190 -0.00051 D4 0.00643 0.00430 0.01991 0.00643 0.01991 A6 D1 D2 D3 D4 A6 0.12453 D1 -0.00728 0.02424 D2 -0.00149 -0.00018 0.00247 D3 -0.00149 -0.00018 0.00017 0.00247 D4 0.00430 -0.02230 0.00051 0.00051 0.02563 ITU= 0 Eigenvalues --- 0.03157 0.06734 0.13138 0.16000 0.16000 Eigenvalues --- 0.20174 0.37206 0.44553 0.44553 0.44659 Eigenvalues --- 0.466001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.98318861D-05 EMin= 3.15699336D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00476264 RMS(Int)= 0.00002572 Iteration 2 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000458 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92462 0.00027 0.00000 0.00007 0.00007 1.92469 R2 2.80155 0.00042 0.00000 0.00022 0.00022 2.80178 R3 1.92504 0.00025 0.00000 0.00004 0.00004 1.92507 R4 1.92462 0.00027 0.00000 0.00007 0.00007 1.92469 R5 1.92504 0.00025 0.00000 0.00004 0.00004 1.92507 A1 1.82433 0.00017 0.00000 0.00143 0.00143 1.82576 A2 1.79433 0.00052 0.00000 0.00698 0.00696 1.80129 A3 1.81495 0.00028 0.00000 0.00236 0.00235 1.81730 A4 1.82432 0.00017 0.00000 0.00143 0.00143 1.82575 A5 1.81495 0.00028 0.00000 0.00236 0.00235 1.81730 A6 1.79433 0.00052 0.00000 0.00698 0.00696 1.80129 D1 1.08210 -0.00080 0.00000 0.00000 0.00000 1.08210 D2 2.95816 -0.00007 0.00000 0.00891 0.00891 2.96707 D3 2.95816 -0.00007 0.00000 0.00891 0.00891 2.96708 D4 -1.44896 0.00066 0.00000 0.01782 0.01783 -1.43114 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.007788 0.001800 NO RMS Displacement 0.004764 0.001200 NO Predicted change in Energy=-9.918856D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027724 -0.428953 -0.061160 2 7 0 0.050124 0.057287 0.830389 3 7 0 1.482662 -0.057289 1.194971 4 1 0 1.977230 0.428954 0.449103 5 1 0 -0.422490 -0.569679 1.479472 6 1 0 1.587486 0.569680 1.991012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018503 0.000000 3 N 1.999317 1.482637 0.000000 4 H 2.239690 1.999312 1.018503 0.000000 5 H 1.596619 1.018705 1.993261 2.795994 0.000000 6 H 2.795994 1.993257 1.018704 1.596617 2.366393 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1775465 24.3668719 22.7392968 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9588114679 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000589 -0.002787 -0.002306 Rot= 1.000000 0.000183 0.000000 -0.000720 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908126341 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000033297 0.000151458 -0.000085463 2 7 -0.000038526 -0.000207938 0.000083010 3 7 -0.000005830 0.000207936 0.000091225 4 1 0.000011544 -0.000151265 -0.000090966 5 1 -0.000000386 0.000002676 0.000001013 6 1 -0.000000099 -0.000002868 0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207938 RMS 0.000095994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180144 RMS 0.000063021 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 63 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.93D-06 DEPred=-9.92D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 8.4853D-01 7.2797D-02 Trust test= 1.00D+00 RLast= 2.43D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45201 R2 0.00349 0.30208 R3 0.00227 0.00870 0.44571 R4 0.00648 0.00349 0.00226 0.45201 R5 0.00227 0.00870 0.00018 0.00226 0.44570 A1 -0.00495 0.04529 0.00173 -0.00496 0.00172 A2 0.00294 -0.03174 0.00987 0.00294 0.00987 A3 0.01148 0.05601 0.01210 0.01149 0.01211 A4 -0.00495 0.04529 0.00173 -0.00496 0.00173 A5 0.01149 0.05601 0.01210 0.01149 0.01211 A6 0.00294 -0.03173 0.00987 0.00294 0.00988 D1 -0.01105 -0.03350 -0.00435 -0.01105 -0.00435 D2 -0.00074 -0.00371 -0.00088 -0.00074 -0.00088 D3 -0.00074 -0.00371 -0.00088 -0.00075 -0.00088 D4 0.00956 0.02607 0.00259 0.00956 0.00259 A1 A2 A3 A4 A5 A1 0.17002 A2 -0.01539 0.12460 A3 -0.01087 -0.03649 0.17321 A4 0.01002 -0.01539 -0.01087 0.17002 A5 -0.01088 -0.03649 0.01322 -0.01088 0.17322 A6 -0.01538 -0.03540 -0.03649 -0.01538 -0.03650 D1 -0.00262 -0.00736 -0.02090 -0.00262 -0.02090 D2 0.00188 -0.00152 -0.00053 0.00188 -0.00053 D3 0.00189 -0.00152 -0.00053 0.00189 -0.00053 D4 0.00639 0.00431 0.01985 0.00639 0.01985 A6 D1 D2 D3 D4 A6 0.12459 D1 -0.00736 0.02435 D2 -0.00152 -0.00013 0.00246 D3 -0.00152 -0.00013 0.00017 0.00247 D4 0.00431 -0.02231 0.00046 0.00046 0.02553 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03136 0.06697 0.13156 0.16000 0.16000 Eigenvalues --- 0.20172 0.37211 0.44553 0.44553 0.44660 Eigenvalues --- 0.466071000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.13646421D-02 Quartic linear search produced a step of 0.00531. Iteration 1 RMS(Cart)= 0.00002612 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 R2 2.80178 0.00000 0.00000 -0.00001 -0.00000 2.80177 R3 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 R4 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 R5 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A1 1.82576 0.00002 0.00001 0.00001 0.00001 1.82577 A2 1.80129 0.00007 0.00004 -0.00000 0.00004 1.80133 A3 1.81730 0.00003 0.00001 0.00000 0.00002 1.81732 A4 1.82575 0.00002 0.00001 0.00001 0.00001 1.82577 A5 1.81730 0.00003 0.00001 0.00000 0.00002 1.81732 A6 1.80129 0.00007 0.00004 -0.00000 0.00004 1.80133 D1 1.08210 -0.00018 0.00000 0.00000 0.00000 1.08210 D2 2.96707 -0.00008 0.00005 0.00000 0.00005 2.96712 D3 2.96708 -0.00008 0.00005 0.00000 0.00005 2.96713 D4 -1.43114 0.00002 0.00009 0.00001 0.00010 -1.43104 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-1.178724D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4826 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0187 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0185 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0187 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.6082 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.2066 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 104.1239 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.6079 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.1236 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.2065 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 61.9999 -DE/DX = -0.0002 ! ! D2 D(1,2,3,6) 170.0007 -DE/DX = -0.0001 ! ! D3 D(5,2,3,4) 170.001 -DE/DX = -0.0001 ! ! D4 D(5,2,3,6) -81.9981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00241655 RMS(Int)= 0.00304149 Iteration 2 RMS(Cart)= 0.00001155 RMS(Int)= 0.00304147 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304147 Iteration 1 RMS(Cart)= 0.00110071 RMS(Int)= 0.00138620 Iteration 2 RMS(Cart)= 0.00050181 RMS(Int)= 0.00154871 Iteration 3 RMS(Cart)= 0.00022890 RMS(Int)= 0.00171246 Iteration 4 RMS(Cart)= 0.00010444 RMS(Int)= 0.00180056 Iteration 5 RMS(Cart)= 0.00004765 RMS(Int)= 0.00184309 Iteration 6 RMS(Cart)= 0.00002175 RMS(Int)= 0.00186294 Iteration 7 RMS(Cart)= 0.00000992 RMS(Int)= 0.00187208 Iteration 8 RMS(Cart)= 0.00000453 RMS(Int)= 0.00187627 Iteration 9 RMS(Cart)= 0.00000207 RMS(Int)= 0.00187819 Iteration 10 RMS(Cart)= 0.00000094 RMS(Int)= 0.00187907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028252 -0.433175 -0.058566 2 7 0 0.050648 0.059849 0.829157 3 7 0 1.482791 -0.059851 1.193639 4 1 0 1.976453 0.433175 0.451634 5 1 0 -0.421939 -0.567125 1.478248 6 1 0 1.587588 0.567126 1.989674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018504 0.000000 3 N 1.997658 1.482635 0.000000 4 H 2.242701 1.997654 1.018504 0.000000 5 H 1.592084 1.018702 1.991564 2.794070 0.000000 6 H 2.794069 1.991560 1.018702 1.592082 2.363531 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1339209 24.3669352 22.7679285 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9671895138 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000414 0.003299 -0.001614 Rot= 1.000000 -0.000217 -0.000000 0.000852 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908111025 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000110303 0.000470596 -0.000579938 2 7 -0.000319593 -0.001138795 -0.000037956 3 7 0.000298880 0.001138827 0.000119452 4 1 0.000180310 -0.000470450 -0.000562151 5 1 -0.000226869 0.000293591 0.000506883 6 1 -0.000043030 -0.000293770 0.000553710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138827 RMS 0.000512624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000779919 RMS 0.000386816 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 64 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45201 R2 0.00349 0.30208 R3 0.00227 0.00870 0.44571 R4 0.00648 0.00349 0.00226 0.45201 R5 0.00227 0.00870 0.00018 0.00226 0.44570 A1 -0.00495 0.04529 0.00173 -0.00496 0.00172 A2 0.00294 -0.03174 0.00987 0.00294 0.00987 A3 0.01148 0.05601 0.01210 0.01149 0.01211 A4 -0.00495 0.04529 0.00173 -0.00496 0.00173 A5 0.01149 0.05601 0.01210 0.01149 0.01211 A6 0.00294 -0.03173 0.00987 0.00294 0.00988 D1 -0.01105 -0.03350 -0.00435 -0.01105 -0.00435 D2 -0.00074 -0.00371 -0.00088 -0.00074 -0.00088 D3 -0.00074 -0.00371 -0.00088 -0.00075 -0.00088 D4 0.00956 0.02607 0.00259 0.00956 0.00259 A1 A2 A3 A4 A5 A1 0.17002 A2 -0.01539 0.12460 A3 -0.01087 -0.03649 0.17321 A4 0.01002 -0.01539 -0.01087 0.17002 A5 -0.01088 -0.03649 0.01322 -0.01088 0.17322 A6 -0.01538 -0.03540 -0.03649 -0.01538 -0.03650 D1 -0.00262 -0.00736 -0.02090 -0.00262 -0.02090 D2 0.00188 -0.00152 -0.00053 0.00188 -0.00053 D3 0.00189 -0.00152 -0.00053 0.00189 -0.00053 D4 0.00639 0.00431 0.01985 0.00639 0.01985 A6 D1 D2 D3 D4 A6 0.12459 D1 -0.00736 0.02435 D2 -0.00152 -0.00013 0.00246 D3 -0.00152 -0.00013 0.00017 0.00247 D4 0.00431 -0.02231 0.00046 0.00046 0.02553 ITU= 0 Eigenvalues --- 0.03144 0.06738 0.13140 0.16000 0.16000 Eigenvalues --- 0.20172 0.37194 0.44553 0.44553 0.44662 Eigenvalues --- 0.466081000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.99357930D-05 EMin= 3.14363639D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00478193 RMS(Int)= 0.00002599 Iteration 2 RMS(Cart)= 0.00002320 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92469 0.00027 0.00000 0.00006 0.00006 1.92476 R2 2.80177 0.00042 0.00000 0.00020 0.00020 2.80198 R3 1.92507 0.00025 0.00000 0.00003 0.00003 1.92510 R4 1.92469 0.00027 0.00000 0.00006 0.00006 1.92476 R5 1.92507 0.00025 0.00000 0.00003 0.00003 1.92510 A1 1.82349 0.00018 0.00000 0.00147 0.00147 1.82496 A2 1.79414 0.00052 0.00000 0.00700 0.00699 1.80113 A3 1.81500 0.00028 0.00000 0.00238 0.00238 1.81738 A4 1.82349 0.00018 0.00000 0.00147 0.00147 1.82496 A5 1.81500 0.00028 0.00000 0.00238 0.00238 1.81737 A6 1.79414 0.00052 0.00000 0.00700 0.00699 1.80113 D1 1.09955 -0.00078 0.00000 0.00000 0.00000 1.09956 D2 2.97514 -0.00006 0.00000 0.00895 0.00896 2.98410 D3 2.97514 -0.00006 0.00000 0.00895 0.00896 2.98410 D4 -1.43246 0.00066 0.00000 0.01791 0.01792 -1.41454 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.007875 0.001800 NO RMS Displacement 0.004783 0.001200 NO Predicted change in Energy=-9.971194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028056 -0.435947 -0.060155 2 7 0 0.050891 0.057660 0.827279 3 7 0 1.483475 -0.057662 1.191873 4 1 0 1.977041 0.435948 0.450145 5 1 0 -0.422950 -0.562957 1.481570 6 1 0 1.586887 0.562959 1.993074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018538 0.000000 3 N 1.998850 1.482742 0.000000 4 H 2.245223 1.998846 1.018538 0.000000 5 H 1.596555 1.018719 1.993416 2.796714 0.000000 6 H 2.796713 1.993412 1.018718 1.596553 2.359824 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1526200 24.3679891 22.7370542 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9577677971 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000586 -0.002824 -0.002295 Rot= 1.000000 0.000186 0.000000 -0.000730 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908121014 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000029657 0.000133044 -0.000076633 2 7 -0.000034299 -0.000183432 0.000074298 3 7 -0.000005385 0.000183437 0.000081592 4 1 0.000010555 -0.000132960 -0.000081477 5 1 -0.000000481 0.000002839 0.000001027 6 1 -0.000000047 -0.000002928 0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183437 RMS 0.000084846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159264 RMS 0.000055729 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 64 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.99D-06 DEPred=-9.97D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 8.4853D-01 7.3168D-02 Trust test= 1.00D+00 RLast= 2.44D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45203 R2 0.00349 0.30204 R3 0.00230 0.00873 0.44575 R4 0.00650 0.00349 0.00229 0.45202 R5 0.00230 0.00872 0.00022 0.00229 0.44575 A1 -0.00496 0.04527 0.00173 -0.00496 0.00173 A2 0.00297 -0.03172 0.00992 0.00297 0.00993 A3 0.01147 0.05597 0.01211 0.01147 0.01211 A4 -0.00496 0.04527 0.00173 -0.00496 0.00173 A5 0.01147 0.05597 0.01211 0.01148 0.01211 A6 0.00297 -0.03172 0.00993 0.00298 0.00993 D1 -0.01110 -0.03351 -0.00443 -0.01109 -0.00443 D2 -0.00076 -0.00375 -0.00090 -0.00077 -0.00090 D3 -0.00077 -0.00375 -0.00090 -0.00077 -0.00090 D4 0.00957 0.02602 0.00263 0.00956 0.00263 A1 A2 A3 A4 A5 A1 0.17001 A2 -0.01540 0.12467 A3 -0.01090 -0.03650 0.17317 A4 0.01001 -0.01540 -0.01090 0.17001 A5 -0.01090 -0.03651 0.01318 -0.01090 0.17318 A6 -0.01539 -0.03533 -0.03651 -0.01539 -0.03651 D1 -0.00261 -0.00744 -0.02088 -0.00261 -0.02088 D2 0.00186 -0.00156 -0.00055 0.00186 -0.00055 D3 0.00187 -0.00156 -0.00055 0.00187 -0.00055 D4 0.00634 0.00432 0.01978 0.00634 0.01978 A6 D1 D2 D3 D4 A6 0.12466 D1 -0.00744 0.02445 D2 -0.00156 -0.00008 0.00246 D3 -0.00156 -0.00008 0.00016 0.00246 D4 0.00433 -0.02232 0.00041 0.00041 0.02543 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03122 0.06702 0.13158 0.16000 0.16000 Eigenvalues --- 0.20170 0.37199 0.44553 0.44553 0.44663 Eigenvalues --- 0.466161000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.12234518D-02 Quartic linear search produced a step of 0.00557. Iteration 1 RMS(Cart)= 0.00002756 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92476 0.00000 0.00000 -0.00000 -0.00000 1.92475 R2 2.80198 0.00000 0.00000 -0.00001 -0.00001 2.80197 R3 1.92510 -0.00000 0.00000 -0.00001 -0.00001 1.92509 R4 1.92476 -0.00000 0.00000 -0.00000 -0.00000 1.92475 R5 1.92510 -0.00000 0.00000 -0.00001 -0.00000 1.92509 A1 1.82496 0.00002 0.00001 0.00001 0.00001 1.82498 A2 1.80113 0.00007 0.00004 -0.00000 0.00004 1.80117 A3 1.81738 0.00002 0.00001 0.00001 0.00002 1.81740 A4 1.82496 0.00002 0.00001 0.00001 0.00001 1.82497 A5 1.81737 0.00002 0.00001 0.00001 0.00002 1.81739 A6 1.80113 0.00007 0.00004 -0.00000 0.00004 1.80117 D1 1.09956 -0.00016 0.00000 0.00000 0.00000 1.09956 D2 2.98410 -0.00007 0.00005 0.00000 0.00005 2.98415 D3 2.98410 -0.00007 0.00005 0.00000 0.00005 2.98416 D4 -1.41454 0.00002 0.00010 0.00001 0.00011 -1.41443 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-4.276270D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4827 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0187 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0185 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0187 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.5626 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.1973 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 104.128 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.5623 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.1278 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.1972 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 62.9999 -DE/DX = -0.0002 ! ! D2 D(1,2,3,6) 170.9762 -DE/DX = -0.0001 ! ! D3 D(5,2,3,4) 170.9765 -DE/DX = -0.0001 ! ! D4 D(5,2,3,6) -81.0472 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00241817 RMS(Int)= 0.00304196 Iteration 2 RMS(Cart)= 0.00001147 RMS(Int)= 0.00304194 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304194 Iteration 1 RMS(Cart)= 0.00110179 RMS(Int)= 0.00138683 Iteration 2 RMS(Cart)= 0.00050245 RMS(Int)= 0.00154942 Iteration 3 RMS(Cart)= 0.00022926 RMS(Int)= 0.00171331 Iteration 4 RMS(Cart)= 0.00010463 RMS(Int)= 0.00180152 Iteration 5 RMS(Cart)= 0.00004776 RMS(Int)= 0.00184410 Iteration 6 RMS(Cart)= 0.00002180 RMS(Int)= 0.00186399 Iteration 7 RMS(Cart)= 0.00000995 RMS(Int)= 0.00187315 Iteration 8 RMS(Cart)= 0.00000454 RMS(Int)= 0.00187735 Iteration 9 RMS(Cart)= 0.00000207 RMS(Int)= 0.00187928 Iteration 10 RMS(Cart)= 0.00000095 RMS(Int)= 0.00188015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028614 -0.440148 -0.057524 2 7 0 0.051422 0.060213 0.826022 3 7 0 1.483609 -0.060215 1.190516 4 1 0 1.976274 0.440149 0.452723 5 1 0 -0.422372 -0.560413 1.480335 6 1 0 1.586970 0.560414 1.991713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018539 0.000000 3 N 1.997191 1.482740 0.000000 4 H 2.248300 1.997187 1.018538 0.000000 5 H 1.592017 1.018716 1.991722 2.794747 0.000000 6 H 2.794747 1.991719 1.018715 1.592015 2.356950 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1092106 24.3678827 22.7658280 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9661519985 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000422 0.003288 -0.001646 Rot= 1.000000 -0.000216 -0.000000 0.000849 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908106298 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000105661 0.000452047 -0.000574532 2 7 -0.000314428 -0.001120431 -0.000040982 3 7 0.000295765 0.001120475 0.000114372 4 1 0.000181854 -0.000452020 -0.000555197 5 1 -0.000226293 0.000297835 0.000504789 6 1 -0.000042559 -0.000297906 0.000551551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120475 RMS 0.000505122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000763256 RMS 0.000382724 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 65 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45203 R2 0.00349 0.30204 R3 0.00230 0.00873 0.44575 R4 0.00650 0.00349 0.00229 0.45202 R5 0.00230 0.00872 0.00022 0.00229 0.44575 A1 -0.00496 0.04527 0.00173 -0.00496 0.00173 A2 0.00297 -0.03172 0.00992 0.00297 0.00993 A3 0.01147 0.05597 0.01211 0.01147 0.01211 A4 -0.00496 0.04527 0.00173 -0.00496 0.00173 A5 0.01147 0.05597 0.01211 0.01148 0.01211 A6 0.00297 -0.03172 0.00993 0.00298 0.00993 D1 -0.01110 -0.03351 -0.00443 -0.01109 -0.00443 D2 -0.00076 -0.00375 -0.00090 -0.00077 -0.00090 D3 -0.00077 -0.00375 -0.00090 -0.00077 -0.00090 D4 0.00957 0.02602 0.00263 0.00956 0.00263 A1 A2 A3 A4 A5 A1 0.17001 A2 -0.01540 0.12467 A3 -0.01090 -0.03650 0.17317 A4 0.01001 -0.01540 -0.01090 0.17001 A5 -0.01090 -0.03651 0.01318 -0.01090 0.17318 A6 -0.01539 -0.03533 -0.03651 -0.01539 -0.03651 D1 -0.00261 -0.00744 -0.02088 -0.00261 -0.02088 D2 0.00186 -0.00156 -0.00055 0.00186 -0.00055 D3 0.00187 -0.00156 -0.00055 0.00187 -0.00055 D4 0.00634 0.00432 0.01978 0.00634 0.01978 A6 D1 D2 D3 D4 A6 0.12466 D1 -0.00744 0.02445 D2 -0.00156 -0.00008 0.00246 D3 -0.00156 -0.00008 0.00016 0.00246 D4 0.00433 -0.02232 0.00041 0.00041 0.02543 ITU= 0 Eigenvalues --- 0.03130 0.06743 0.13141 0.16000 0.16000 Eigenvalues --- 0.20170 0.37183 0.44553 0.44553 0.44664 Eigenvalues --- 0.466171000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.00406353D-05 EMin= 3.12951976D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00480187 RMS(Int)= 0.00002628 Iteration 2 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000478 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92476 0.00027 0.00000 0.00006 0.00006 1.92482 R2 2.80197 0.00042 0.00000 0.00018 0.00018 2.80215 R3 1.92509 0.00025 0.00000 0.00003 0.00003 1.92512 R4 1.92476 0.00027 0.00000 0.00006 0.00006 1.92482 R5 1.92509 0.00025 0.00000 0.00003 0.00003 1.92512 A1 1.82270 0.00018 0.00000 0.00152 0.00151 1.82421 A2 1.79398 0.00051 0.00000 0.00703 0.00701 1.80099 A3 1.81508 0.00028 0.00000 0.00241 0.00240 1.81748 A4 1.82269 0.00018 0.00000 0.00152 0.00151 1.82420 A5 1.81507 0.00028 0.00000 0.00241 0.00240 1.81748 A6 1.79398 0.00051 0.00000 0.00703 0.00701 1.80099 D1 1.11701 -0.00076 0.00000 0.00000 0.00000 1.11701 D2 2.99217 -0.00005 0.00000 0.00900 0.00901 3.00117 D3 2.99217 -0.00005 0.00000 0.00900 0.00900 3.00118 D4 -1.41585 0.00066 0.00000 0.01800 0.01801 -1.39784 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.007964 0.001800 NO RMS Displacement 0.004803 0.001200 NO Predicted change in Energy=-1.002399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028420 -0.442949 -0.059094 2 7 0 0.051665 0.057994 0.824153 3 7 0 1.484290 -0.057996 1.188758 4 1 0 1.976854 0.442950 0.451250 5 1 0 -0.423383 -0.556199 1.483629 6 1 0 1.586283 0.556200 1.995090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018570 0.000000 3 N 1.998403 1.482836 0.000000 4 H 2.250865 1.998400 1.018569 0.000000 5 H 1.596501 1.018730 1.993582 2.797363 0.000000 6 H 2.797363 1.993578 1.018729 1.596500 2.353249 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1302419 24.3690268 22.7350437 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9568408256 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000583 -0.002862 -0.002284 Rot= 1.000000 0.000188 0.000000 -0.000739 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908116342 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000026149 0.000115733 -0.000068052 2 7 -0.000030219 -0.000160468 0.000065825 3 7 -0.000004929 0.000160477 0.000072249 4 1 0.000009573 -0.000115768 -0.000072270 5 1 -0.000000581 0.000003011 0.000001042 6 1 0.000000007 -0.000002986 0.000001207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160477 RMS 0.000074327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139505 RMS 0.000048827 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 65 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.00D-05 DEPred=-1.00D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 8.4853D-01 7.3550D-02 Trust test= 1.00D+00 RLast= 2.45D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45204 R2 0.00350 0.30202 R3 0.00233 0.00876 0.44580 R4 0.00652 0.00350 0.00233 0.45204 R5 0.00233 0.00875 0.00027 0.00233 0.44579 A1 -0.00496 0.04524 0.00173 -0.00497 0.00173 A2 0.00301 -0.03170 0.00999 0.00301 0.00999 A3 0.01146 0.05593 0.01211 0.01146 0.01211 A4 -0.00496 0.04524 0.00173 -0.00497 0.00173 A5 0.01146 0.05593 0.01211 0.01146 0.01211 A6 0.00301 -0.03170 0.00999 0.00301 0.00999 D1 -0.01114 -0.03353 -0.00451 -0.01114 -0.00450 D2 -0.00079 -0.00378 -0.00092 -0.00079 -0.00092 D3 -0.00079 -0.00378 -0.00092 -0.00079 -0.00092 D4 0.00957 0.02596 0.00267 0.00956 0.00267 A1 A2 A3 A4 A5 A1 0.16999 A2 -0.01540 0.12474 A3 -0.01092 -0.03652 0.17313 A4 0.00999 -0.01541 -0.01092 0.16999 A5 -0.01092 -0.03652 0.01313 -0.01093 0.17314 A6 -0.01539 -0.03526 -0.03652 -0.01540 -0.03653 D1 -0.00259 -0.00753 -0.02085 -0.00259 -0.02085 D2 0.00185 -0.00159 -0.00057 0.00185 -0.00057 D3 0.00186 -0.00159 -0.00057 0.00186 -0.00057 D4 0.00630 0.00434 0.01970 0.00630 0.01971 A6 D1 D2 D3 D4 A6 0.12473 D1 -0.00753 0.02456 D2 -0.00159 -0.00003 0.00246 D3 -0.00159 -0.00003 0.00016 0.00246 D4 0.00434 -0.02232 0.00036 0.00035 0.02533 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03107 0.06705 0.13160 0.16000 0.16000 Eigenvalues --- 0.20168 0.37188 0.44553 0.44553 0.44666 Eigenvalues --- 0.466241000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.10744917D-02 Quartic linear search produced a step of 0.00584. Iteration 1 RMS(Cart)= 0.00002906 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92481 R2 2.80215 0.00000 0.00000 -0.00001 -0.00001 2.80215 R3 1.92512 -0.00000 0.00000 -0.00001 -0.00001 1.92512 R4 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92481 R5 1.92512 -0.00000 0.00000 -0.00001 -0.00001 1.92511 A1 1.82421 0.00002 0.00001 0.00001 0.00001 1.82422 A2 1.80099 0.00006 0.00004 -0.00000 0.00004 1.80103 A3 1.81748 0.00002 0.00001 0.00001 0.00002 1.81750 A4 1.82420 0.00002 0.00001 0.00001 0.00002 1.82422 A5 1.81748 0.00002 0.00001 0.00001 0.00002 1.81750 A6 1.80099 0.00006 0.00004 -0.00000 0.00004 1.80103 D1 1.11701 -0.00014 0.00000 0.00000 0.00000 1.11701 D2 3.00117 -0.00006 0.00005 0.00000 0.00006 3.00123 D3 3.00118 -0.00006 0.00005 0.00000 0.00006 3.00123 D4 -1.39784 0.00001 0.00011 0.00001 0.00011 -1.39773 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-3.436265D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0186 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4828 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0187 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0186 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0187 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.5195 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.1893 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 104.134 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.5192 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.1338 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.1893 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 63.9999 -DE/DX = -0.0001 ! ! D2 D(1,2,3,6) 171.9546 -DE/DX = -0.0001 ! ! D3 D(5,2,3,4) 171.9549 -DE/DX = -0.0001 ! ! D4 D(5,2,3,6) -80.0904 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00241983 RMS(Int)= 0.00304238 Iteration 2 RMS(Cart)= 0.00001141 RMS(Int)= 0.00304236 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304236 Iteration 1 RMS(Cart)= 0.00110285 RMS(Int)= 0.00138739 Iteration 2 RMS(Cart)= 0.00050307 RMS(Int)= 0.00155005 Iteration 3 RMS(Cart)= 0.00022960 RMS(Int)= 0.00171406 Iteration 4 RMS(Cart)= 0.00010482 RMS(Int)= 0.00180236 Iteration 5 RMS(Cart)= 0.00004786 RMS(Int)= 0.00184500 Iteration 6 RMS(Cart)= 0.00002185 RMS(Int)= 0.00186492 Iteration 7 RMS(Cart)= 0.00000998 RMS(Int)= 0.00187410 Iteration 8 RMS(Cart)= 0.00000456 RMS(Int)= 0.00187831 Iteration 9 RMS(Cart)= 0.00000208 RMS(Int)= 0.00188024 Iteration 10 RMS(Cart)= 0.00000095 RMS(Int)= 0.00188112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029007 -0.447129 -0.056426 2 7 0 0.052203 0.060538 0.822872 3 7 0 1.484430 -0.060539 1.187375 4 1 0 1.976094 0.447130 0.453875 5 1 0 -0.422776 -0.553664 1.482384 6 1 0 1.586346 0.553665 1.993706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018570 0.000000 3 N 1.996743 1.482834 0.000000 4 H 2.254005 1.996740 1.018570 0.000000 5 H 1.591961 1.018727 1.991893 2.795353 0.000000 6 H 2.795353 1.991889 1.018727 1.591960 2.350362 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0870042 24.3687590 22.7639578 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9652321576 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000430 0.003276 -0.001678 Rot= 1.000000 -0.000215 -0.000000 0.000846 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908102193 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000101098 0.000434513 -0.000569339 2 7 -0.000309540 -0.001103514 -0.000043724 3 7 0.000292756 0.001103562 0.000109673 4 1 0.000183434 -0.000434608 -0.000548465 5 1 -0.000225753 0.000302031 0.000502563 6 1 -0.000041996 -0.000301984 0.000549292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103562 RMS 0.000498164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747647 RMS 0.000378938 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 66 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45204 R2 0.00350 0.30202 R3 0.00233 0.00876 0.44580 R4 0.00652 0.00350 0.00233 0.45204 R5 0.00233 0.00875 0.00027 0.00233 0.44579 A1 -0.00496 0.04524 0.00173 -0.00497 0.00173 A2 0.00301 -0.03170 0.00999 0.00301 0.00999 A3 0.01146 0.05593 0.01211 0.01146 0.01211 A4 -0.00496 0.04524 0.00173 -0.00497 0.00173 A5 0.01146 0.05593 0.01211 0.01146 0.01211 A6 0.00301 -0.03170 0.00999 0.00301 0.00999 D1 -0.01114 -0.03353 -0.00451 -0.01114 -0.00450 D2 -0.00079 -0.00378 -0.00092 -0.00079 -0.00092 D3 -0.00079 -0.00378 -0.00092 -0.00079 -0.00092 D4 0.00957 0.02596 0.00267 0.00956 0.00267 A1 A2 A3 A4 A5 A1 0.16999 A2 -0.01540 0.12474 A3 -0.01092 -0.03652 0.17313 A4 0.00999 -0.01541 -0.01092 0.16999 A5 -0.01092 -0.03652 0.01313 -0.01093 0.17314 A6 -0.01539 -0.03526 -0.03652 -0.01540 -0.03653 D1 -0.00259 -0.00753 -0.02085 -0.00259 -0.02085 D2 0.00185 -0.00159 -0.00057 0.00185 -0.00057 D3 0.00186 -0.00159 -0.00057 0.00186 -0.00057 D4 0.00630 0.00434 0.01970 0.00630 0.01971 A6 D1 D2 D3 D4 A6 0.12473 D1 -0.00753 0.02456 D2 -0.00159 -0.00003 0.00246 D3 -0.00159 -0.00003 0.00016 0.00246 D4 0.00434 -0.02232 0.00036 0.00035 0.02533 ITU= 0 Eigenvalues --- 0.03115 0.06746 0.13143 0.16000 0.16000 Eigenvalues --- 0.20168 0.37171 0.44553 0.44553 0.44667 Eigenvalues --- 0.466251000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.01464496D-05 EMin= 3.11462749D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00482249 RMS(Int)= 0.00002657 Iteration 2 RMS(Cart)= 0.00002387 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000489 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92482 0.00027 0.00000 0.00005 0.00005 1.92487 R2 2.80215 0.00042 0.00000 0.00016 0.00016 2.80231 R3 1.92512 0.00025 0.00000 0.00002 0.00002 1.92514 R4 1.92482 0.00027 0.00000 0.00005 0.00005 1.92487 R5 1.92511 0.00025 0.00000 0.00002 0.00002 1.92514 A1 1.82194 0.00018 0.00000 0.00156 0.00155 1.82350 A2 1.79384 0.00050 0.00000 0.00705 0.00704 1.80088 A3 1.81519 0.00028 0.00000 0.00243 0.00243 1.81762 A4 1.82194 0.00018 0.00000 0.00156 0.00155 1.82350 A5 1.81519 0.00028 0.00000 0.00243 0.00243 1.81762 A6 1.79384 0.00050 0.00000 0.00705 0.00704 1.80088 D1 1.13446 -0.00075 0.00000 0.00000 0.00000 1.13446 D2 3.00925 -0.00005 0.00000 0.00905 0.00905 3.01830 D3 3.00925 -0.00005 0.00000 0.00905 0.00905 3.01831 D4 -1.39914 0.00066 0.00000 0.01810 0.01810 -1.38104 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.008054 0.001800 NO RMS Displacement 0.004824 0.001200 NO Predicted change in Energy=-1.007727D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028814 -0.449959 -0.057978 2 7 0 0.052445 0.058289 0.821012 3 7 0 1.485105 -0.058290 1.185626 4 1 0 1.976666 0.449960 0.452419 5 1 0 -0.423789 -0.549402 1.485648 6 1 0 1.585675 0.549403 1.997058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018599 0.000000 3 N 1.997975 1.482919 0.000000 4 H 2.256615 1.997972 1.018598 0.000000 5 H 1.596457 1.018739 1.993761 2.797941 0.000000 6 H 2.797941 1.993758 1.018738 1.596456 2.346670 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1104639 24.3699828 22.7332613 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9560306142 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000580 -0.002901 -0.002272 Rot= 1.000000 0.000191 -0.000000 -0.000749 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908112292 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000022761 0.000099427 -0.000059690 2 7 -0.000026272 -0.000138902 0.000057565 3 7 -0.000004459 0.000138912 0.000063160 4 1 0.000008595 -0.000099583 -0.000063313 5 1 -0.000000688 0.000003190 0.000001057 6 1 0.000000063 -0.000003043 0.000001221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138912 RMS 0.000064374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120757 RMS 0.000042278 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 66 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-05 DEPred=-1.01D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 8.4853D-01 7.3942D-02 Trust test= 1.00D+00 RLast= 2.46D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45206 R2 0.00351 0.30199 R3 0.00237 0.00879 0.44584 R4 0.00654 0.00351 0.00236 0.45206 R5 0.00236 0.00879 0.00032 0.00236 0.44584 A1 -0.00497 0.04522 0.00174 -0.00498 0.00173 A2 0.00305 -0.03168 0.01005 0.00305 0.01005 A3 0.01145 0.05588 0.01211 0.01145 0.01212 A4 -0.00497 0.04522 0.00174 -0.00497 0.00174 A5 0.01145 0.05588 0.01211 0.01145 0.01212 A6 0.00305 -0.03168 0.01005 0.00305 0.01006 D1 -0.01119 -0.03354 -0.00459 -0.01118 -0.00458 D2 -0.00081 -0.00382 -0.00094 -0.00081 -0.00094 D3 -0.00081 -0.00382 -0.00094 -0.00081 -0.00094 D4 0.00957 0.02590 0.00271 0.00956 0.00271 A1 A2 A3 A4 A5 A1 0.16998 A2 -0.01541 0.12482 A3 -0.01095 -0.03654 0.17308 A4 0.00998 -0.01541 -0.01095 0.16998 A5 -0.01095 -0.03654 0.01309 -0.01095 0.17309 A6 -0.01540 -0.03519 -0.03654 -0.01540 -0.03655 D1 -0.00258 -0.00762 -0.02081 -0.00258 -0.02082 D2 0.00184 -0.00163 -0.00059 0.00184 -0.00059 D3 0.00185 -0.00163 -0.00060 0.00185 -0.00060 D4 0.00626 0.00435 0.01962 0.00626 0.01962 A6 D1 D2 D3 D4 A6 0.12480 D1 -0.00762 0.02466 D2 -0.00163 0.00002 0.00246 D3 -0.00163 0.00002 0.00016 0.00246 D4 0.00435 -0.02232 0.00030 0.00030 0.02522 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03092 0.06709 0.13162 0.16000 0.16000 Eigenvalues --- 0.20167 0.37176 0.44553 0.44553 0.44669 Eigenvalues --- 0.466331000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.09175457D-02 Quartic linear search produced a step of 0.00612. Iteration 1 RMS(Cart)= 0.00003064 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92487 0.00000 0.00000 -0.00000 -0.00000 1.92487 R2 2.80231 0.00000 0.00000 -0.00001 -0.00001 2.80230 R3 1.92514 -0.00000 0.00000 -0.00001 -0.00001 1.92513 R4 1.92487 0.00000 0.00000 -0.00000 -0.00000 1.92487 R5 1.92514 -0.00000 0.00000 -0.00001 -0.00001 1.92513 A1 1.82350 0.00002 0.00001 0.00001 0.00002 1.82351 A2 1.80088 0.00005 0.00004 -0.00000 0.00004 1.80092 A3 1.81762 0.00002 0.00001 0.00001 0.00002 1.81764 A4 1.82350 0.00002 0.00001 0.00001 0.00002 1.82351 A5 1.81762 0.00002 0.00001 0.00001 0.00002 1.81764 A6 1.80088 0.00005 0.00004 -0.00000 0.00004 1.80092 D1 1.13446 -0.00012 0.00000 0.00000 0.00000 1.13446 D2 3.01830 -0.00005 0.00006 0.00000 0.00006 3.01836 D3 3.01831 -0.00005 0.00006 0.00000 0.00006 3.01837 D4 -1.38104 0.00001 0.00011 0.00001 0.00012 -1.38092 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.141759D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0186 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4829 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0187 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0186 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0187 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.4788 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.1827 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 104.1419 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.4786 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.1417 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.1827 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 64.9999 -DE/DX = -0.0001 ! ! D2 D(1,2,3,6) 172.9361 -DE/DX = -0.0001 ! ! D3 D(5,2,3,4) 172.9363 -DE/DX = -0.0001 ! ! D4 D(5,2,3,6) -79.1275 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00242156 RMS(Int)= 0.00304275 Iteration 2 RMS(Cart)= 0.00001134 RMS(Int)= 0.00304273 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304273 Iteration 1 RMS(Cart)= 0.00110391 RMS(Int)= 0.00138788 Iteration 2 RMS(Cart)= 0.00050367 RMS(Int)= 0.00155061 Iteration 3 RMS(Cart)= 0.00022993 RMS(Int)= 0.00171473 Iteration 4 RMS(Cart)= 0.00010499 RMS(Int)= 0.00180310 Iteration 5 RMS(Cart)= 0.00004795 RMS(Int)= 0.00184580 Iteration 6 RMS(Cart)= 0.00002190 RMS(Int)= 0.00186574 Iteration 7 RMS(Cart)= 0.00001000 RMS(Int)= 0.00187494 Iteration 8 RMS(Cart)= 0.00000457 RMS(Int)= 0.00187916 Iteration 9 RMS(Cart)= 0.00000209 RMS(Int)= 0.00188109 Iteration 10 RMS(Cart)= 0.00000095 RMS(Int)= 0.00188197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029429 -0.454118 -0.055272 2 7 0 0.052990 0.060823 0.819706 3 7 0 1.485251 -0.060824 1.184218 4 1 0 1.975914 0.454118 0.455089 5 1 0 -0.423155 -0.546878 1.484393 6 1 0 1.585718 0.546878 1.995652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018599 0.000000 3 N 1.996315 1.482915 0.000000 4 H 2.259814 1.996312 1.018599 0.000000 5 H 1.591915 1.018736 1.992076 2.795888 0.000000 6 H 2.795887 1.992072 1.018735 1.591915 2.343769 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0673532 24.3695622 22.7623139 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9644300961 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000438 0.003264 -0.001709 Rot= 1.000000 -0.000215 -0.000000 0.000843 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908098680 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000096601 0.000417889 -0.000564332 2 7 -0.000304913 -0.001087888 -0.000046206 3 7 0.000289855 0.001087934 0.000105323 4 1 0.000185044 -0.000418106 -0.000541923 5 1 -0.000225247 0.000306172 0.000500202 6 1 -0.000041339 -0.000306001 0.000546935 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087934 RMS 0.000491689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732977 RMS 0.000375422 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 67 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45206 R2 0.00351 0.30199 R3 0.00237 0.00879 0.44584 R4 0.00654 0.00351 0.00236 0.45206 R5 0.00236 0.00879 0.00032 0.00236 0.44584 A1 -0.00497 0.04522 0.00174 -0.00498 0.00173 A2 0.00305 -0.03168 0.01005 0.00305 0.01005 A3 0.01145 0.05588 0.01211 0.01145 0.01212 A4 -0.00497 0.04522 0.00174 -0.00497 0.00174 A5 0.01145 0.05588 0.01211 0.01145 0.01212 A6 0.00305 -0.03168 0.01005 0.00305 0.01006 D1 -0.01119 -0.03354 -0.00459 -0.01118 -0.00458 D2 -0.00081 -0.00382 -0.00094 -0.00081 -0.00094 D3 -0.00081 -0.00382 -0.00094 -0.00081 -0.00094 D4 0.00957 0.02590 0.00271 0.00956 0.00271 A1 A2 A3 A4 A5 A1 0.16998 A2 -0.01541 0.12482 A3 -0.01095 -0.03654 0.17308 A4 0.00998 -0.01541 -0.01095 0.16998 A5 -0.01095 -0.03654 0.01309 -0.01095 0.17309 A6 -0.01540 -0.03519 -0.03654 -0.01540 -0.03655 D1 -0.00258 -0.00762 -0.02081 -0.00258 -0.02082 D2 0.00184 -0.00163 -0.00059 0.00184 -0.00059 D3 0.00185 -0.00163 -0.00060 0.00185 -0.00060 D4 0.00626 0.00435 0.01962 0.00626 0.01962 A6 D1 D2 D3 D4 A6 0.12480 D1 -0.00762 0.02466 D2 -0.00163 0.00002 0.00246 D3 -0.00163 0.00002 0.00016 0.00246 D4 0.00435 -0.02232 0.00030 0.00030 0.02522 ITU= 0 Eigenvalues --- 0.03099 0.06750 0.13146 0.16000 0.16000 Eigenvalues --- 0.20167 0.37159 0.44553 0.44553 0.44670 Eigenvalues --- 0.466341000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.02533049D-05 EMin= 3.09893794D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00484384 RMS(Int)= 0.00002688 Iteration 2 RMS(Cart)= 0.00002422 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000501 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92487 0.00027 0.00000 0.00005 0.00005 1.92492 R2 2.80230 0.00042 0.00000 0.00014 0.00014 2.80244 R3 1.92513 0.00025 0.00000 0.00002 0.00002 1.92515 R4 1.92487 0.00027 0.00000 0.00005 0.00005 1.92492 R5 1.92513 0.00025 0.00000 0.00002 0.00002 1.92515 A1 1.82124 0.00018 0.00000 0.00160 0.00160 1.82283 A2 1.79372 0.00049 0.00000 0.00708 0.00707 1.80079 A3 1.81533 0.00028 0.00000 0.00246 0.00246 1.81779 A4 1.82123 0.00018 0.00000 0.00160 0.00160 1.82283 A5 1.81533 0.00028 0.00000 0.00246 0.00246 1.81779 A6 1.79372 0.00049 0.00000 0.00708 0.00707 1.80079 D1 1.15191 -0.00073 0.00000 0.00000 0.00000 1.15191 D2 3.02638 -0.00004 0.00000 0.00910 0.00910 3.03549 D3 3.02639 -0.00004 0.00000 0.00910 0.00910 3.03549 D4 -1.38233 0.00066 0.00000 0.01820 0.01820 -1.36412 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.008145 0.001800 NO RMS Displacement 0.004845 0.001200 NO Predicted change in Energy=-1.013107D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029236 -0.456977 -0.056805 2 7 0 0.053233 0.058544 0.817857 3 7 0 1.485922 -0.058545 1.182478 4 1 0 1.976477 0.456977 0.453650 5 1 0 -0.424171 -0.542568 1.487627 6 1 0 1.585064 0.542568 1.998979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018625 0.000000 3 N 1.997567 1.482989 0.000000 4 H 2.262467 1.997564 1.018625 0.000000 5 H 1.596425 1.018745 1.993953 2.798447 0.000000 6 H 2.798447 1.993951 1.018745 1.596424 2.340091 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0933374 24.3708554 22.7317033 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9553374709 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000577 -0.002940 -0.002260 Rot= 1.000000 0.000193 -0.000000 -0.000760 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908108834 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000019477 0.000084020 -0.000051512 2 7 -0.000022441 -0.000118587 0.000049484 3 7 -0.000003972 0.000118595 0.000054286 4 1 0.000007614 -0.000084299 -0.000054569 5 1 -0.000000800 0.000003375 0.000001072 6 1 0.000000122 -0.000003105 0.000001240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118595 RMS 0.000054925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102902 RMS 0.000036043 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 67 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-05 DEPred=-1.01D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 8.4853D-01 7.4345D-02 Trust test= 1.00D+00 RLast= 2.48D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45208 R2 0.00351 0.30197 R3 0.00240 0.00882 0.44589 R4 0.00656 0.00351 0.00240 0.45208 R5 0.00240 0.00882 0.00036 0.00240 0.44589 A1 -0.00497 0.04520 0.00174 -0.00498 0.00174 A2 0.00309 -0.03166 0.01011 0.00309 0.01012 A3 0.01143 0.05583 0.01211 0.01143 0.01212 A4 -0.00497 0.04520 0.00174 -0.00498 0.00174 A5 0.01143 0.05583 0.01211 0.01143 0.01212 A6 0.00309 -0.03166 0.01012 0.00309 0.01012 D1 -0.01123 -0.03356 -0.00467 -0.01123 -0.00467 D2 -0.00083 -0.00385 -0.00096 -0.00083 -0.00096 D3 -0.00083 -0.00386 -0.00096 -0.00083 -0.00096 D4 0.00957 0.02585 0.00275 0.00956 0.00275 A1 A2 A3 A4 A5 A1 0.16996 A2 -0.01541 0.12489 A3 -0.01097 -0.03656 0.17303 A4 0.00996 -0.01542 -0.01098 0.16996 A5 -0.01098 -0.03657 0.01304 -0.01098 0.17304 A6 -0.01540 -0.03511 -0.03657 -0.01541 -0.03657 D1 -0.00257 -0.00771 -0.02077 -0.00257 -0.02077 D2 0.00182 -0.00167 -0.00062 0.00182 -0.00062 D3 0.00183 -0.00167 -0.00062 0.00183 -0.00062 D4 0.00622 0.00437 0.01954 0.00622 0.01954 A6 D1 D2 D3 D4 A6 0.12488 D1 -0.00771 0.02477 D2 -0.00167 0.00007 0.00246 D3 -0.00167 0.00008 0.00016 0.00246 D4 0.00437 -0.02232 0.00024 0.00024 0.02510 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03075 0.06712 0.13164 0.16000 0.16000 Eigenvalues --- 0.20165 0.37164 0.44553 0.44553 0.44672 Eigenvalues --- 0.466421000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.07523425D-02 Quartic linear search produced a step of 0.00641. Iteration 1 RMS(Cart)= 0.00003232 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 R2 2.80244 0.00000 0.00000 -0.00001 -0.00001 2.80243 R3 1.92515 -0.00000 0.00000 -0.00001 -0.00001 1.92514 R4 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 R5 1.92515 -0.00000 0.00000 -0.00001 -0.00001 1.92514 A1 1.82283 0.00001 0.00001 0.00001 0.00002 1.82285 A2 1.80079 0.00004 0.00005 -0.00000 0.00004 1.80083 A3 1.81779 0.00002 0.00002 0.00001 0.00002 1.81782 A4 1.82283 0.00001 0.00001 0.00001 0.00002 1.82285 A5 1.81779 0.00002 0.00002 0.00001 0.00002 1.81781 A6 1.80079 0.00004 0.00005 -0.00000 0.00004 1.80083 D1 1.15191 -0.00010 0.00000 0.00000 0.00000 1.15192 D2 3.03549 -0.00005 0.00006 0.00000 0.00006 3.03555 D3 3.03549 -0.00005 0.00006 0.00000 0.00006 3.03555 D4 -1.36412 0.00001 0.00012 0.00001 0.00012 -1.36400 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-1.974526D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0186 -DE/DX = 0.0 ! ! R2 R(2,3) 1.483 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0187 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0186 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0187 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.4406 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.1775 -DE/DX = 0.0 ! ! A3 A(3,2,5) 104.1518 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.4404 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.1516 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.1775 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 65.9999 -DE/DX = -0.0001 ! ! D2 D(1,2,3,6) 173.9206 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) 173.9207 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -78.1585 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00242334 RMS(Int)= 0.00304307 Iteration 2 RMS(Cart)= 0.00001127 RMS(Int)= 0.00304305 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304305 Iteration 1 RMS(Cart)= 0.00110495 RMS(Int)= 0.00138830 Iteration 2 RMS(Cart)= 0.00050425 RMS(Int)= 0.00155108 Iteration 3 RMS(Cart)= 0.00023024 RMS(Int)= 0.00171529 Iteration 4 RMS(Cart)= 0.00010515 RMS(Int)= 0.00180374 Iteration 5 RMS(Cart)= 0.00004803 RMS(Int)= 0.00184647 Iteration 6 RMS(Cart)= 0.00002194 RMS(Int)= 0.00186644 Iteration 7 RMS(Cart)= 0.00001002 RMS(Int)= 0.00187565 Iteration 8 RMS(Cart)= 0.00000458 RMS(Int)= 0.00187988 Iteration 9 RMS(Cart)= 0.00000209 RMS(Int)= 0.00188181 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00188270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029878 -0.461114 -0.054063 2 7 0 0.053784 0.061068 0.816525 3 7 0 1.486074 -0.061069 1.181045 4 1 0 1.975730 0.461114 0.456366 5 1 0 -0.423508 -0.540053 1.486362 6 1 0 1.585087 0.540054 1.997551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018625 0.000000 3 N 1.995905 1.482985 0.000000 4 H 2.265723 1.995903 1.018625 0.000000 5 H 1.591882 1.018742 1.992272 2.796349 0.000000 6 H 2.796349 1.992269 1.018742 1.591881 2.337177 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0503087 24.3702909 22.7608925 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9637461660 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000446 0.003252 -0.001741 Rot= 1.000000 -0.000214 0.000000 0.000840 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908095731 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000092157 0.000402066 -0.000559476 2 7 -0.000300526 -0.001073393 -0.000048459 3 7 0.000287058 0.001073432 0.000101283 4 1 0.000186675 -0.000402401 -0.000535534 5 1 -0.000224778 0.000310256 0.000497706 6 1 -0.000040587 -0.000309959 0.000544481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073432 RMS 0.000485636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719126 RMS 0.000372143 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 68 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45208 R2 0.00351 0.30197 R3 0.00240 0.00882 0.44589 R4 0.00656 0.00351 0.00240 0.45208 R5 0.00240 0.00882 0.00036 0.00240 0.44589 A1 -0.00497 0.04520 0.00174 -0.00498 0.00174 A2 0.00309 -0.03166 0.01011 0.00309 0.01012 A3 0.01143 0.05583 0.01211 0.01143 0.01212 A4 -0.00497 0.04520 0.00174 -0.00498 0.00174 A5 0.01143 0.05583 0.01211 0.01143 0.01212 A6 0.00309 -0.03166 0.01012 0.00309 0.01012 D1 -0.01123 -0.03356 -0.00467 -0.01123 -0.00467 D2 -0.00083 -0.00385 -0.00096 -0.00083 -0.00096 D3 -0.00083 -0.00386 -0.00096 -0.00083 -0.00096 D4 0.00957 0.02585 0.00275 0.00956 0.00275 A1 A2 A3 A4 A5 A1 0.16996 A2 -0.01541 0.12489 A3 -0.01097 -0.03656 0.17303 A4 0.00996 -0.01542 -0.01098 0.16996 A5 -0.01098 -0.03657 0.01304 -0.01098 0.17304 A6 -0.01540 -0.03511 -0.03657 -0.01541 -0.03657 D1 -0.00257 -0.00771 -0.02077 -0.00257 -0.02077 D2 0.00182 -0.00167 -0.00062 0.00182 -0.00062 D3 0.00183 -0.00167 -0.00062 0.00183 -0.00062 D4 0.00622 0.00437 0.01954 0.00622 0.01954 A6 D1 D2 D3 D4 A6 0.12488 D1 -0.00771 0.02477 D2 -0.00167 0.00007 0.00246 D3 -0.00167 0.00008 0.00016 0.00246 D4 0.00437 -0.02232 0.00024 0.00024 0.02510 ITU= 0 Eigenvalues --- 0.03082 0.06753 0.13148 0.16000 0.16000 Eigenvalues --- 0.20165 0.37148 0.44553 0.44553 0.44673 Eigenvalues --- 0.466431000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.03612975D-05 EMin= 3.08242395D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00486600 RMS(Int)= 0.00002720 Iteration 2 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000513 Iteration 1 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92492 0.00026 0.00000 0.00004 0.00004 1.92497 R2 2.80244 0.00042 0.00000 0.00012 0.00012 2.80255 R3 1.92514 0.00025 0.00000 0.00001 0.00001 1.92516 R4 1.92492 0.00026 0.00000 0.00004 0.00004 1.92497 R5 1.92514 0.00025 0.00000 0.00001 0.00001 1.92515 A1 1.82057 0.00019 0.00000 0.00164 0.00164 1.82221 A2 1.79363 0.00049 0.00000 0.00711 0.00709 1.80072 A3 1.81551 0.00027 0.00000 0.00249 0.00249 1.81800 A4 1.82057 0.00019 0.00000 0.00165 0.00164 1.82221 A5 1.81551 0.00027 0.00000 0.00249 0.00249 1.81800 A6 1.79363 0.00049 0.00000 0.00711 0.00709 1.80072 D1 1.16937 -0.00072 0.00000 0.00000 0.00000 1.16937 D2 3.04357 -0.00003 0.00000 0.00915 0.00915 3.05273 D3 3.04357 -0.00003 0.00000 0.00915 0.00915 3.05273 D4 -1.36541 0.00065 0.00000 0.01830 0.01831 -1.34710 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.008238 0.001800 NO RMS Displacement 0.004868 0.001200 NO Predicted change in Energy=-1.018544D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029683 -0.464003 -0.055576 2 7 0 0.054026 0.058757 0.814687 3 7 0 1.486740 -0.058758 1.179314 4 1 0 1.976283 0.464004 0.454944 5 1 0 -0.424530 -0.535694 1.489565 6 1 0 1.584453 0.535694 2.000853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018648 0.000000 3 N 1.997177 1.483048 0.000000 4 H 2.268420 1.997176 1.018648 0.000000 5 H 1.596404 1.018749 1.994160 2.798881 0.000000 6 H 2.798881 1.994158 1.018748 1.596404 2.333517 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0789137 24.3716437 22.7303665 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9547619832 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000574 -0.002980 -0.002248 Rot= 1.000000 0.000196 -0.000000 -0.000770 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908105943 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000016280 0.000069407 -0.000043475 2 7 -0.000018708 -0.000099369 0.000041540 3 7 -0.000003465 0.000099374 0.000045577 4 1 0.000006624 -0.000069803 -0.000045992 5 1 -0.000000915 0.000003566 0.000001086 6 1 0.000000185 -0.000003175 0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099374 RMS 0.000045913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085817 RMS 0.000030079 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 68 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-05 DEPred=-1.02D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 8.4853D-01 7.4761D-02 Trust test= 1.00D+00 RLast= 2.49D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45210 R2 0.00352 0.30195 R3 0.00244 0.00886 0.44594 R4 0.00658 0.00352 0.00243 0.45210 R5 0.00243 0.00885 0.00041 0.00243 0.44594 A1 -0.00498 0.04518 0.00175 -0.00498 0.00175 A2 0.00312 -0.03164 0.01018 0.00313 0.01018 A3 0.01141 0.05578 0.01211 0.01141 0.01212 A4 -0.00498 0.04518 0.00175 -0.00498 0.00175 A5 0.01141 0.05578 0.01211 0.01141 0.01212 A6 0.00313 -0.03164 0.01018 0.00313 0.01019 D1 -0.01128 -0.03358 -0.00475 -0.01127 -0.00475 D2 -0.00085 -0.00389 -0.00098 -0.00086 -0.00098 D3 -0.00086 -0.00389 -0.00098 -0.00086 -0.00098 D4 0.00956 0.02580 0.00279 0.00956 0.00279 A1 A2 A3 A4 A5 A1 0.16995 A2 -0.01542 0.12497 A3 -0.01100 -0.03658 0.17298 A4 0.00995 -0.01542 -0.01100 0.16995 A5 -0.01101 -0.03659 0.01298 -0.01101 0.17298 A6 -0.01541 -0.03504 -0.03659 -0.01541 -0.03660 D1 -0.00256 -0.00780 -0.02073 -0.00256 -0.02073 D2 0.00181 -0.00171 -0.00064 0.00181 -0.00064 D3 0.00181 -0.00171 -0.00064 0.00181 -0.00064 D4 0.00618 0.00438 0.01944 0.00618 0.01944 A6 D1 D2 D3 D4 A6 0.12496 D1 -0.00780 0.02487 D2 -0.00171 0.00013 0.00246 D3 -0.00171 0.00013 0.00016 0.00246 D4 0.00438 -0.02231 0.00019 0.00018 0.02498 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03058 0.06714 0.13167 0.16000 0.16000 Eigenvalues --- 0.20164 0.37153 0.44553 0.44553 0.44675 Eigenvalues --- 0.466511000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.05785655D-02 Quartic linear search produced a step of 0.00672. Iteration 1 RMS(Cart)= 0.00003409 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92496 R2 2.80255 0.00000 0.00000 -0.00001 -0.00001 2.80254 R3 1.92516 -0.00000 0.00000 -0.00001 -0.00001 1.92515 R4 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92496 R5 1.92515 -0.00000 0.00000 -0.00001 -0.00001 1.92515 A1 1.82221 0.00001 0.00001 0.00001 0.00002 1.82223 A2 1.80072 0.00004 0.00005 -0.00000 0.00004 1.80077 A3 1.81800 0.00001 0.00002 0.00001 0.00003 1.81803 A4 1.82221 0.00001 0.00001 0.00001 0.00002 1.82222 A5 1.81800 0.00001 0.00002 0.00001 0.00003 1.81802 A6 1.80072 0.00004 0.00005 -0.00000 0.00004 1.80077 D1 1.16937 -0.00009 0.00000 0.00000 0.00000 1.16937 D2 3.05273 -0.00004 0.00006 0.00000 0.00007 3.05279 D3 3.05273 -0.00004 0.00006 0.00000 0.00007 3.05279 D4 -1.34710 0.00001 0.00012 0.00001 0.00013 -1.34697 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000060 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-2.850526D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0186 -DE/DX = 0.0 ! ! R2 R(2,3) 1.483 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0187 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0186 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0187 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.4049 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.1737 -DE/DX = 0.0 ! ! A3 A(3,2,5) 104.1638 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.4047 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.1636 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.1737 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 66.9999 -DE/DX = -0.0001 ! ! D2 D(1,2,3,6) 174.9083 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) 174.9084 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -77.1832 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00242518 RMS(Int)= 0.00304333 Iteration 2 RMS(Cart)= 0.00001120 RMS(Int)= 0.00304331 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304331 Iteration 1 RMS(Cart)= 0.00110597 RMS(Int)= 0.00138865 Iteration 2 RMS(Cart)= 0.00050480 RMS(Int)= 0.00155148 Iteration 3 RMS(Cart)= 0.00023053 RMS(Int)= 0.00171576 Iteration 4 RMS(Cart)= 0.00010530 RMS(Int)= 0.00180426 Iteration 5 RMS(Cart)= 0.00004811 RMS(Int)= 0.00184703 Iteration 6 RMS(Cart)= 0.00002198 RMS(Int)= 0.00186702 Iteration 7 RMS(Cart)= 0.00001004 RMS(Int)= 0.00187624 Iteration 8 RMS(Cart)= 0.00000459 RMS(Int)= 0.00188048 Iteration 9 RMS(Cart)= 0.00000210 RMS(Int)= 0.00188241 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00188330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.030352 -0.468117 -0.052798 2 7 0 0.054584 0.061271 0.813330 3 7 0 1.486898 -0.061272 1.177856 4 1 0 1.975541 0.468117 0.457704 5 1 0 -0.423838 -0.533190 1.488291 6 1 0 1.584455 0.533190 1.999403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018648 0.000000 3 N 1.995514 1.483044 0.000000 4 H 2.271729 1.995513 1.018648 0.000000 5 H 1.591860 1.018746 1.992483 2.796738 0.000000 6 H 2.796738 1.992480 1.018745 1.591860 2.330588 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0359219 24.3709443 22.7596907 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9631810148 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000454 0.003240 -0.001772 Rot= 1.000000 -0.000213 0.000000 0.000837 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908093326 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000087750 0.000386933 -0.000554729 2 7 -0.000296357 -0.001059863 -0.000050524 3 7 0.000284367 0.001059891 0.000097506 4 1 0.000188320 -0.000387377 -0.000529255 5 1 -0.000224344 0.000314276 0.000495072 6 1 -0.000039736 -0.000313860 0.000541930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059891 RMS 0.000479941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000705967 RMS 0.000369067 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 69 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45210 R2 0.00352 0.30195 R3 0.00244 0.00886 0.44594 R4 0.00658 0.00352 0.00243 0.45210 R5 0.00243 0.00885 0.00041 0.00243 0.44594 A1 -0.00498 0.04518 0.00175 -0.00498 0.00175 A2 0.00312 -0.03164 0.01018 0.00313 0.01018 A3 0.01141 0.05578 0.01211 0.01141 0.01212 A4 -0.00498 0.04518 0.00175 -0.00498 0.00175 A5 0.01141 0.05578 0.01211 0.01141 0.01212 A6 0.00313 -0.03164 0.01018 0.00313 0.01019 D1 -0.01128 -0.03358 -0.00475 -0.01127 -0.00475 D2 -0.00085 -0.00389 -0.00098 -0.00086 -0.00098 D3 -0.00086 -0.00389 -0.00098 -0.00086 -0.00098 D4 0.00956 0.02580 0.00279 0.00956 0.00279 A1 A2 A3 A4 A5 A1 0.16995 A2 -0.01542 0.12497 A3 -0.01100 -0.03658 0.17298 A4 0.00995 -0.01542 -0.01100 0.16995 A5 -0.01101 -0.03659 0.01298 -0.01101 0.17298 A6 -0.01541 -0.03504 -0.03659 -0.01541 -0.03660 D1 -0.00256 -0.00780 -0.02073 -0.00256 -0.02073 D2 0.00181 -0.00171 -0.00064 0.00181 -0.00064 D3 0.00181 -0.00171 -0.00064 0.00181 -0.00064 D4 0.00618 0.00438 0.01944 0.00618 0.01944 A6 D1 D2 D3 D4 A6 0.12496 D1 -0.00780 0.02487 D2 -0.00171 0.00013 0.00246 D3 -0.00171 0.00013 0.00016 0.00246 D4 0.00438 -0.02231 0.00019 0.00018 0.02498 ITU= 0 Eigenvalues --- 0.03065 0.06755 0.13151 0.16000 0.16000 Eigenvalues --- 0.20164 0.37136 0.44553 0.44553 0.44676 Eigenvalues --- 0.466521000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.04705554D-05 EMin= 3.06505380D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00488904 RMS(Int)= 0.00002753 Iteration 2 RMS(Cart)= 0.00002498 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92497 0.00026 0.00000 0.00004 0.00004 1.92500 R2 2.80255 0.00042 0.00000 0.00010 0.00010 2.80264 R3 1.92515 0.00025 0.00000 0.00001 0.00001 1.92516 R4 1.92497 0.00026 0.00000 0.00004 0.00004 1.92500 R5 1.92515 0.00025 0.00000 0.00001 0.00001 1.92516 A1 1.81995 0.00019 0.00000 0.00169 0.00168 1.82163 A2 1.79356 0.00048 0.00000 0.00713 0.00712 1.80068 A3 1.81573 0.00027 0.00000 0.00253 0.00252 1.81825 A4 1.81994 0.00019 0.00000 0.00169 0.00168 1.82163 A5 1.81572 0.00027 0.00000 0.00253 0.00252 1.81825 A6 1.79356 0.00048 0.00000 0.00713 0.00712 1.80068 D1 1.18682 -0.00071 0.00000 0.00000 0.00000 1.18682 D2 3.06082 -0.00003 0.00000 0.00920 0.00921 3.07002 D3 3.06082 -0.00003 0.00000 0.00920 0.00921 3.07002 D4 -1.34837 0.00065 0.00000 0.01840 0.01841 -1.32996 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.008332 0.001800 NO RMS Displacement 0.004891 0.001200 NO Predicted change in Energy=-1.024045D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.030156 -0.471038 -0.054290 2 7 0 0.054826 0.058929 0.811503 3 7 0 1.487559 -0.058929 1.176135 4 1 0 1.976083 0.471038 0.456299 5 1 0 -0.424867 -0.528781 1.491461 6 1 0 1.583843 0.528781 2.002679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018668 0.000000 3 N 1.996807 1.483095 0.000000 4 H 2.274468 1.996806 1.018668 0.000000 5 H 1.596395 1.018749 1.994383 2.799242 0.000000 6 H 2.799242 1.994381 1.018749 1.596395 2.326950 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0672447 24.3723473 22.7292484 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9543050517 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000571 -0.003021 -0.002235 Rot= 1.000000 0.000199 -0.000000 -0.000781 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908103595 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000013148 0.000055474 -0.000035530 2 7 -0.000015050 -0.000081090 0.000033686 3 7 -0.000002934 0.000081093 0.000036977 4 1 0.000005617 -0.000055980 -0.000037527 5 1 -0.000001034 0.000003761 0.000001098 6 1 0.000000252 -0.000003258 0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081093 RMS 0.000037271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069371 RMS 0.000024343 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 69 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-05 DEPred=-1.02D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 8.4853D-01 7.5191D-02 Trust test= 1.00D+00 RLast= 2.51D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45212 R2 0.00353 0.30193 R3 0.00247 0.00890 0.44599 R4 0.00659 0.00353 0.00247 0.45212 R5 0.00247 0.00889 0.00046 0.00247 0.44599 A1 -0.00498 0.04516 0.00176 -0.00499 0.00176 A2 0.00316 -0.03161 0.01025 0.00317 0.01025 A3 0.01139 0.05573 0.01211 0.01139 0.01211 A4 -0.00498 0.04516 0.00176 -0.00499 0.00176 A5 0.01139 0.05573 0.01211 0.01139 0.01211 A6 0.00317 -0.03161 0.01025 0.00317 0.01026 D1 -0.01132 -0.03360 -0.00484 -0.01132 -0.00484 D2 -0.00088 -0.00393 -0.00100 -0.00088 -0.00100 D3 -0.00088 -0.00393 -0.00100 -0.00088 -0.00100 D4 0.00956 0.02574 0.00283 0.00956 0.00283 A1 A2 A3 A4 A5 A1 0.16994 A2 -0.01542 0.12505 A3 -0.01103 -0.03661 0.17292 A4 0.00994 -0.01542 -0.01103 0.16994 A5 -0.01104 -0.03662 0.01292 -0.01104 0.17292 A6 -0.01541 -0.03496 -0.03662 -0.01541 -0.03663 D1 -0.00255 -0.00789 -0.02068 -0.00255 -0.02068 D2 0.00179 -0.00175 -0.00066 0.00179 -0.00066 D3 0.00180 -0.00175 -0.00067 0.00180 -0.00067 D4 0.00614 0.00439 0.01934 0.00614 0.01934 A6 D1 D2 D3 D4 A6 0.12504 D1 -0.00790 0.02498 D2 -0.00175 0.00019 0.00246 D3 -0.00175 0.00019 0.00016 0.00246 D4 0.00440 -0.02230 0.00013 0.00012 0.02486 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03040 0.06716 0.13170 0.16000 0.16000 Eigenvalues --- 0.20163 0.37141 0.44553 0.44553 0.44678 Eigenvalues --- 0.466601000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.03958709D-02 Quartic linear search produced a step of 0.00704. Iteration 1 RMS(Cart)= 0.00003599 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 R2 2.80264 0.00000 0.00000 -0.00001 -0.00001 2.80263 R3 1.92516 -0.00000 0.00000 -0.00001 -0.00001 1.92515 R4 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 R5 1.92516 -0.00000 0.00000 -0.00001 -0.00001 1.92515 A1 1.82163 0.00001 0.00001 0.00001 0.00002 1.82165 A2 1.80068 0.00003 0.00005 -0.00000 0.00005 1.80073 A3 1.81825 0.00001 0.00002 0.00001 0.00003 1.81828 A4 1.82163 0.00001 0.00001 0.00001 0.00002 1.82165 A5 1.81825 0.00001 0.00002 0.00001 0.00003 1.81827 A6 1.80068 0.00003 0.00005 -0.00000 0.00005 1.80073 D1 1.18682 -0.00007 0.00000 0.00000 0.00000 1.18682 D2 3.07002 -0.00003 0.00006 0.00000 0.00007 3.07009 D3 3.07002 -0.00003 0.00006 0.00000 0.00007 3.07009 D4 -1.32996 0.00001 0.00013 0.00001 0.00014 -1.32983 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000063 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-3.778861D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0187 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4831 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0187 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0187 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0187 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.3716 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.1714 -DE/DX = 0.0 ! ! A3 A(3,2,5) 104.1779 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.3715 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.1778 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.1715 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 67.9999 -DE/DX = -0.0001 ! ! D2 D(1,2,3,6) 175.8993 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) 175.8993 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -76.2013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00242707 RMS(Int)= 0.00304354 Iteration 2 RMS(Cart)= 0.00001114 RMS(Int)= 0.00304352 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304352 Iteration 1 RMS(Cart)= 0.00110699 RMS(Int)= 0.00138892 Iteration 2 RMS(Cart)= 0.00050533 RMS(Int)= 0.00155179 Iteration 3 RMS(Cart)= 0.00023080 RMS(Int)= 0.00171613 Iteration 4 RMS(Cart)= 0.00010544 RMS(Int)= 0.00180468 Iteration 5 RMS(Cart)= 0.00004818 RMS(Int)= 0.00184748 Iteration 6 RMS(Cart)= 0.00002201 RMS(Int)= 0.00186748 Iteration 7 RMS(Cart)= 0.00001006 RMS(Int)= 0.00187671 Iteration 8 RMS(Cart)= 0.00000460 RMS(Int)= 0.00188095 Iteration 9 RMS(Cart)= 0.00000210 RMS(Int)= 0.00188289 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00188377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.030849 -0.475129 -0.051475 2 7 0 0.055390 0.061433 0.810122 3 7 0 1.487723 -0.061433 1.174652 4 1 0 1.975346 0.475129 0.459103 5 1 0 -0.424146 -0.526287 1.490177 6 1 0 1.583823 0.526287 2.001207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018668 0.000000 3 N 1.995143 1.483090 0.000000 4 H 2.277828 1.995141 1.018669 0.000000 5 H 1.591851 1.018746 1.992709 2.797053 0.000000 6 H 2.797053 1.992707 1.018745 1.591851 2.324006 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0242441 24.3715221 22.7587058 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9627355821 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000462 0.003227 -0.001803 Rot= 1.000000 -0.000212 0.000000 0.000834 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908091447 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000083360 0.000372374 -0.000550039 2 7 -0.000292381 -0.001047128 -0.000052448 3 7 0.000281782 0.001047142 0.000093937 4 1 0.000189971 -0.000372913 -0.000523034 5 1 -0.000223946 0.000318228 0.000492301 6 1 -0.000038785 -0.000317703 0.000539282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047142 RMS 0.000474539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693365 RMS 0.000366157 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 70 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45212 R2 0.00353 0.30193 R3 0.00247 0.00890 0.44599 R4 0.00659 0.00353 0.00247 0.45212 R5 0.00247 0.00889 0.00046 0.00247 0.44599 A1 -0.00498 0.04516 0.00176 -0.00499 0.00176 A2 0.00316 -0.03161 0.01025 0.00317 0.01025 A3 0.01139 0.05573 0.01211 0.01139 0.01211 A4 -0.00498 0.04516 0.00176 -0.00499 0.00176 A5 0.01139 0.05573 0.01211 0.01139 0.01211 A6 0.00317 -0.03161 0.01025 0.00317 0.01026 D1 -0.01132 -0.03360 -0.00484 -0.01132 -0.00484 D2 -0.00088 -0.00393 -0.00100 -0.00088 -0.00100 D3 -0.00088 -0.00393 -0.00100 -0.00088 -0.00100 D4 0.00956 0.02574 0.00283 0.00956 0.00283 A1 A2 A3 A4 A5 A1 0.16994 A2 -0.01542 0.12505 A3 -0.01103 -0.03661 0.17292 A4 0.00994 -0.01542 -0.01103 0.16994 A5 -0.01104 -0.03662 0.01292 -0.01104 0.17292 A6 -0.01541 -0.03496 -0.03662 -0.01541 -0.03663 D1 -0.00255 -0.00789 -0.02068 -0.00255 -0.02068 D2 0.00179 -0.00175 -0.00066 0.00179 -0.00066 D3 0.00180 -0.00175 -0.00067 0.00180 -0.00067 D4 0.00614 0.00439 0.01934 0.00614 0.01934 A6 D1 D2 D3 D4 A6 0.12504 D1 -0.00790 0.02498 D2 -0.00175 0.00019 0.00246 D3 -0.00175 0.00019 0.00016 0.00246 D4 0.00440 -0.02230 0.00013 0.00012 0.02486 ITU= 0 Eigenvalues --- 0.03047 0.06757 0.13154 0.16000 0.16000 Eigenvalues --- 0.20163 0.37124 0.44553 0.44553 0.44680 Eigenvalues --- 0.466611000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.05812215D-05 EMin= 3.04679309D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00491303 RMS(Int)= 0.00002788 Iteration 2 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000538 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92500 0.00026 0.00000 0.00003 0.00003 1.92504 R2 2.80263 0.00042 0.00000 0.00008 0.00008 2.80271 R3 1.92515 0.00025 0.00000 0.00000 0.00000 1.92515 R4 1.92500 0.00026 0.00000 0.00003 0.00003 1.92504 R5 1.92515 0.00025 0.00000 0.00000 0.00000 1.92515 A1 1.81937 0.00019 0.00000 0.00173 0.00173 1.82109 A2 1.79352 0.00047 0.00000 0.00716 0.00715 1.80067 A3 1.81598 0.00027 0.00000 0.00256 0.00255 1.81853 A4 1.81936 0.00019 0.00000 0.00173 0.00173 1.82109 A5 1.81598 0.00027 0.00000 0.00256 0.00255 1.81853 A6 1.79352 0.00047 0.00000 0.00716 0.00715 1.80067 D1 1.20427 -0.00069 0.00000 0.00000 0.00000 1.20427 D2 3.07812 -0.00002 0.00000 0.00926 0.00926 3.08738 D3 3.07812 -0.00002 0.00000 0.00925 0.00926 3.08738 D4 -1.33123 0.00065 0.00000 0.01851 0.01852 -1.31271 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.008429 0.001800 NO RMS Displacement 0.004915 0.001200 NO Predicted change in Energy=-1.029616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.030651 -0.478082 -0.052947 2 7 0 0.055632 0.059058 0.808305 3 7 0 1.488379 -0.059058 1.172941 4 1 0 1.975876 0.478082 0.457716 5 1 0 -0.425183 -0.521827 1.493313 6 1 0 1.583236 0.521827 2.004458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018685 0.000000 3 N 1.996456 1.483130 0.000000 4 H 2.280609 1.996455 1.018685 0.000000 5 H 1.596399 1.018747 1.994622 2.799530 0.000000 6 H 2.799529 1.994620 1.018746 1.596399 2.320394 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0583828 24.3729665 22.7283470 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9539679117 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000568 -0.003063 -0.002221 Rot= 1.000000 0.000201 -0.000000 -0.000791 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908101774 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000010057 0.000042108 -0.000027619 2 7 -0.000011443 -0.000063586 0.000025866 3 7 -0.000002371 0.000063586 0.000028421 4 1 0.000004585 -0.000042708 -0.000029113 5 1 -0.000001155 0.000003958 0.000001109 6 1 0.000000326 -0.000003359 0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063586 RMS 0.000028926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053423 RMS 0.000018792 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 70 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-05 DEPred=-1.03D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 8.4853D-01 7.5634D-02 Trust test= 1.00D+00 RLast= 2.52D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45214 R2 0.00354 0.30192 R3 0.00251 0.00893 0.44605 R4 0.00661 0.00354 0.00250 0.45214 R5 0.00251 0.00893 0.00052 0.00250 0.44604 A1 -0.00498 0.04515 0.00177 -0.00499 0.00177 A2 0.00321 -0.03158 0.01032 0.00321 0.01032 A3 0.01137 0.05567 0.01211 0.01137 0.01211 A4 -0.00498 0.04514 0.00177 -0.00499 0.00177 A5 0.01137 0.05567 0.01211 0.01137 0.01211 A6 0.00321 -0.03158 0.01032 0.00321 0.01033 D1 -0.01137 -0.03363 -0.00493 -0.01136 -0.00492 D2 -0.00090 -0.00397 -0.00103 -0.00090 -0.00103 D3 -0.00090 -0.00397 -0.00103 -0.00090 -0.00103 D4 0.00956 0.02569 0.00288 0.00956 0.00287 A1 A2 A3 A4 A5 A1 0.16993 A2 -0.01541 0.12513 A3 -0.01106 -0.03665 0.17285 A4 0.00993 -0.01542 -0.01107 0.16993 A5 -0.01107 -0.03665 0.01285 -0.01107 0.17286 A6 -0.01540 -0.03487 -0.03665 -0.01541 -0.03666 D1 -0.00254 -0.00799 -0.02062 -0.00254 -0.02062 D2 0.00177 -0.00179 -0.00069 0.00177 -0.00069 D3 0.00178 -0.00179 -0.00069 0.00178 -0.00069 D4 0.00610 0.00441 0.01923 0.00610 0.01924 A6 D1 D2 D3 D4 A6 0.12512 D1 -0.00799 0.02509 D2 -0.00179 0.00025 0.00246 D3 -0.00179 0.00025 0.00016 0.00246 D4 0.00441 -0.02229 0.00007 0.00006 0.02472 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03020 0.06718 0.13174 0.16000 0.16000 Eigenvalues --- 0.20162 0.37129 0.44553 0.44553 0.44681 Eigenvalues --- 0.466691000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.02039234D-02 Quartic linear search produced a step of 0.00738. Iteration 1 RMS(Cart)= 0.00003800 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92503 R2 2.80271 0.00000 0.00000 -0.00001 -0.00001 2.80270 R3 1.92515 -0.00000 0.00000 -0.00001 -0.00001 1.92515 R4 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92503 R5 1.92515 -0.00000 0.00000 -0.00001 -0.00001 1.92515 A1 1.82109 0.00001 0.00001 0.00001 0.00002 1.82111 A2 1.80067 0.00002 0.00005 -0.00000 0.00005 1.80072 A3 1.81853 0.00001 0.00002 0.00001 0.00003 1.81856 A4 1.82109 0.00001 0.00001 0.00001 0.00002 1.82111 A5 1.81853 0.00001 0.00002 0.00001 0.00003 1.81856 A6 1.80067 0.00002 0.00005 -0.00000 0.00005 1.80072 D1 1.20427 -0.00005 0.00000 0.00000 0.00000 1.20428 D2 3.08738 -0.00002 0.00007 0.00000 0.00007 3.08745 D3 3.08738 -0.00002 0.00007 0.00000 0.00007 3.08745 D4 -1.31271 0.00001 0.00014 0.00001 0.00014 -1.31257 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000067 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-4.768188D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0187 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4831 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0187 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0187 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0187 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.3409 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.1707 -DE/DX = 0.0 ! ! A3 A(3,2,5) 104.1943 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.3408 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.1942 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.1708 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 68.9998 -DE/DX = -0.0001 ! ! D2 D(1,2,3,6) 176.8936 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) 176.8936 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -75.2127 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00242903 RMS(Int)= 0.00304370 Iteration 2 RMS(Cart)= 0.00001108 RMS(Int)= 0.00304368 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304368 Iteration 1 RMS(Cart)= 0.00110799 RMS(Int)= 0.00138912 Iteration 2 RMS(Cart)= 0.00050584 RMS(Int)= 0.00155201 Iteration 3 RMS(Cart)= 0.00023106 RMS(Int)= 0.00171640 Iteration 4 RMS(Cart)= 0.00010557 RMS(Int)= 0.00180498 Iteration 5 RMS(Cart)= 0.00004824 RMS(Int)= 0.00184780 Iteration 6 RMS(Cart)= 0.00002204 RMS(Int)= 0.00186781 Iteration 7 RMS(Cart)= 0.00001007 RMS(Int)= 0.00187705 Iteration 8 RMS(Cart)= 0.00000460 RMS(Int)= 0.00188129 Iteration 9 RMS(Cart)= 0.00000210 RMS(Int)= 0.00188323 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00188412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.031368 -0.482149 -0.050095 2 7 0 0.056202 0.061551 0.806900 3 7 0 1.488550 -0.061551 1.171434 4 1 0 1.975143 0.482149 0.460563 5 1 0 -0.424433 -0.519344 1.492020 6 1 0 1.583195 0.519344 2.002963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018685 0.000000 3 N 1.994790 1.483125 0.000000 4 H 2.284016 1.994789 1.018686 0.000000 5 H 1.591855 1.018744 1.992951 2.797294 0.000000 6 H 2.797293 1.992949 1.018743 1.591856 2.317435 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0153273 24.3720250 22.7579357 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9624111479 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000470 0.003214 -0.001834 Rot= 1.000000 -0.000211 0.000000 0.000830 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908090080 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000078965 0.000358267 -0.000545346 2 7 -0.000288570 -0.001035010 -0.000054289 3 7 0.000279305 0.001035010 0.000090514 4 1 0.000191616 -0.000358883 -0.000516808 5 1 -0.000223584 0.000322108 0.000489391 6 1 -0.000037731 -0.000321492 0.000536538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035010 RMS 0.000469362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000681176 RMS 0.000363377 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 71 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45214 R2 0.00354 0.30192 R3 0.00251 0.00893 0.44605 R4 0.00661 0.00354 0.00250 0.45214 R5 0.00251 0.00893 0.00052 0.00250 0.44604 A1 -0.00498 0.04515 0.00177 -0.00499 0.00177 A2 0.00321 -0.03158 0.01032 0.00321 0.01032 A3 0.01137 0.05567 0.01211 0.01137 0.01211 A4 -0.00498 0.04514 0.00177 -0.00499 0.00177 A5 0.01137 0.05567 0.01211 0.01137 0.01211 A6 0.00321 -0.03158 0.01032 0.00321 0.01033 D1 -0.01137 -0.03363 -0.00493 -0.01136 -0.00492 D2 -0.00090 -0.00397 -0.00103 -0.00090 -0.00103 D3 -0.00090 -0.00397 -0.00103 -0.00090 -0.00103 D4 0.00956 0.02569 0.00288 0.00956 0.00287 A1 A2 A3 A4 A5 A1 0.16993 A2 -0.01541 0.12513 A3 -0.01106 -0.03665 0.17285 A4 0.00993 -0.01542 -0.01107 0.16993 A5 -0.01107 -0.03665 0.01285 -0.01107 0.17286 A6 -0.01540 -0.03487 -0.03665 -0.01541 -0.03666 D1 -0.00254 -0.00799 -0.02062 -0.00254 -0.02062 D2 0.00177 -0.00179 -0.00069 0.00177 -0.00069 D3 0.00178 -0.00179 -0.00069 0.00178 -0.00069 D4 0.00610 0.00441 0.01923 0.00610 0.01924 A6 D1 D2 D3 D4 A6 0.12512 D1 -0.00799 0.02509 D2 -0.00179 0.00025 0.00246 D3 -0.00179 0.00025 0.00016 0.00246 D4 0.00441 -0.02229 0.00007 0.00006 0.02472 ITU= 0 Eigenvalues --- 0.03028 0.06758 0.13157 0.16000 0.16000 Eigenvalues --- 0.20162 0.37113 0.44553 0.44553 0.44683 Eigenvalues --- 0.466701000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.06934391D-05 EMin= 3.02760825D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00493808 RMS(Int)= 0.00002824 Iteration 2 RMS(Cart)= 0.00002580 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92504 0.00026 0.00000 0.00003 0.00003 1.92506 R2 2.80270 0.00042 0.00000 0.00005 0.00005 2.80275 R3 1.92515 0.00025 0.00000 -0.00000 -0.00000 1.92514 R4 1.92504 0.00026 0.00000 0.00003 0.00003 1.92506 R5 1.92515 0.00025 0.00000 -0.00000 -0.00000 1.92514 A1 1.81883 0.00019 0.00000 0.00177 0.00177 1.82060 A2 1.79351 0.00047 0.00000 0.00719 0.00718 1.80069 A3 1.81627 0.00027 0.00000 0.00259 0.00259 1.81886 A4 1.81883 0.00019 0.00000 0.00178 0.00177 1.82060 A5 1.81627 0.00027 0.00000 0.00260 0.00259 1.81886 A6 1.79351 0.00047 0.00000 0.00719 0.00718 1.80069 D1 1.22173 -0.00068 0.00000 0.00000 0.00000 1.22173 D2 3.09547 -0.00001 0.00000 0.00931 0.00932 3.10479 D3 3.09547 -0.00001 0.00000 0.00931 0.00932 3.10479 D4 -1.31397 0.00065 0.00000 0.01862 0.01863 -1.29533 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.008527 0.001800 NO RMS Displacement 0.004940 0.001200 NO Predicted change in Energy=-1.035266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.031167 -0.485134 -0.051546 2 7 0 0.056444 0.059143 0.805095 3 7 0 1.489200 -0.059143 1.169733 4 1 0 1.975660 0.485134 0.459193 5 1 0 -0.425482 -0.514832 1.495121 6 1 0 1.582634 0.514832 2.006188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018699 0.000000 3 N 1.996123 1.483153 0.000000 4 H 2.286838 1.996123 1.018699 0.000000 5 H 1.596416 1.018742 1.994878 2.799743 0.000000 6 H 2.799742 1.994877 1.018741 1.596417 2.313855 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0523814 24.3735022 22.7276608 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9537521502 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000564 -0.003106 -0.002208 Rot= 1.000000 0.000204 -0.000000 -0.000802 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908100466 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000006982 0.000029189 -0.000019675 2 7 -0.000007859 -0.000046685 0.000018014 3 7 -0.000001770 0.000046684 0.000019836 4 1 0.000003516 -0.000029862 -0.000020676 5 1 -0.000001277 0.000004155 0.000001116 6 1 0.000000408 -0.000003481 0.000001386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046685 RMS 0.000020811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037824 RMS 0.000013387 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 71 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-05 DEPred=-1.04D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6093D-02 Trust test= 1.00D+00 RLast= 2.54D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45216 R2 0.00356 0.30191 R3 0.00254 0.00898 0.44610 R4 0.00663 0.00356 0.00254 0.45216 R5 0.00254 0.00897 0.00057 0.00254 0.44609 A1 -0.00498 0.04513 0.00178 -0.00499 0.00178 A2 0.00325 -0.03154 0.01039 0.00325 0.01039 A3 0.01134 0.05561 0.01210 0.01134 0.01210 A4 -0.00498 0.04513 0.00178 -0.00499 0.00178 A5 0.01134 0.05561 0.01210 0.01134 0.01210 A6 0.00325 -0.03154 0.01040 0.00325 0.01040 D1 -0.01141 -0.03366 -0.00502 -0.01141 -0.00501 D2 -0.00093 -0.00401 -0.00105 -0.00093 -0.00105 D3 -0.00093 -0.00401 -0.00105 -0.00093 -0.00105 D4 0.00955 0.02564 0.00292 0.00955 0.00291 A1 A2 A3 A4 A5 A1 0.16992 A2 -0.01541 0.12522 A3 -0.01110 -0.03668 0.17278 A4 0.00992 -0.01541 -0.01110 0.16992 A5 -0.01110 -0.03669 0.01278 -0.01110 0.17279 A6 -0.01540 -0.03478 -0.03669 -0.01540 -0.03669 D1 -0.00254 -0.00809 -0.02055 -0.00254 -0.02056 D2 0.00175 -0.00184 -0.00071 0.00175 -0.00072 D3 0.00176 -0.00184 -0.00072 0.00176 -0.00072 D4 0.00606 0.00442 0.01912 0.00606 0.01912 A6 D1 D2 D3 D4 A6 0.12521 D1 -0.00809 0.02520 D2 -0.00183 0.00031 0.00246 D3 -0.00184 0.00031 0.00016 0.00246 D4 0.00442 -0.02228 0.00000 0.00000 0.02458 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03000 0.06719 0.13177 0.16000 0.16000 Eigenvalues --- 0.20161 0.37118 0.44553 0.44553 0.44685 Eigenvalues --- 0.466781000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.00024191D-02 Quartic linear search produced a step of 0.00773. Iteration 1 RMS(Cart)= 0.00004013 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 R2 2.80275 0.00000 0.00000 -0.00001 -0.00001 2.80274 R3 1.92514 -0.00000 -0.00000 -0.00001 -0.00001 1.92514 R4 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 R5 1.92514 -0.00000 -0.00000 -0.00001 -0.00001 1.92513 A1 1.82060 0.00001 0.00001 0.00001 0.00002 1.82062 A2 1.80069 0.00002 0.00006 -0.00000 0.00005 1.80074 A3 1.81886 0.00001 0.00002 0.00001 0.00003 1.81889 A4 1.82060 0.00001 0.00001 0.00001 0.00002 1.82062 A5 1.81886 0.00001 0.00002 0.00001 0.00003 1.81889 A6 1.80069 0.00002 0.00006 -0.00000 0.00005 1.80074 D1 1.22173 -0.00004 0.00000 0.00000 0.00000 1.22173 D2 3.10479 -0.00002 0.00007 0.00000 0.00008 3.10487 D3 3.10479 -0.00002 0.00007 0.00000 0.00008 3.10487 D4 -1.29533 0.00001 0.00014 0.00001 0.00015 -1.29518 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000071 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-5.826982D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0187 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4832 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0187 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0187 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0187 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.3126 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.1717 -DE/DX = 0.0 ! ! A3 A(3,2,5) 104.213 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.3125 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.2129 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.1718 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 69.9998 -DE/DX = 0.0 ! ! D2 D(1,2,3,6) 177.8913 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) 177.8913 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -74.2172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00243106 RMS(Int)= 0.00304380 Iteration 2 RMS(Cart)= 0.00001102 RMS(Int)= 0.00304378 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304378 Iteration 1 RMS(Cart)= 0.00110898 RMS(Int)= 0.00138925 Iteration 2 RMS(Cart)= 0.00050632 RMS(Int)= 0.00155215 Iteration 3 RMS(Cart)= 0.00023129 RMS(Int)= 0.00171657 Iteration 4 RMS(Cart)= 0.00010568 RMS(Int)= 0.00180517 Iteration 5 RMS(Cart)= 0.00004829 RMS(Int)= 0.00184800 Iteration 6 RMS(Cart)= 0.00002207 RMS(Int)= 0.00186802 Iteration 7 RMS(Cart)= 0.00001009 RMS(Int)= 0.00187726 Iteration 8 RMS(Cart)= 0.00000461 RMS(Int)= 0.00188150 Iteration 9 RMS(Cart)= 0.00000211 RMS(Int)= 0.00188344 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00188433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.031907 -0.489178 -0.048658 2 7 0 0.057020 0.061625 0.803666 3 7 0 1.489377 -0.061625 1.168202 4 1 0 1.974929 0.489178 0.462083 5 1 0 -0.424702 -0.512360 1.493820 6 1 0 1.582571 0.512360 2.004672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018699 0.000000 3 N 1.994456 1.483147 0.000000 4 H 2.290289 1.994456 1.018699 0.000000 5 H 1.591874 1.018738 1.993210 2.797460 0.000000 6 H 2.797459 1.993209 1.018737 1.591874 2.310880 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0092241 24.3724539 22.7573793 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9622093262 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000477 0.003200 -0.001864 Rot= 1.000000 -0.000210 0.000000 0.000827 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908089217 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000074541 0.000344487 -0.000540579 2 7 -0.000284892 -0.001023326 -0.000056114 3 7 0.000276939 0.001023313 0.000087160 4 1 0.000193243 -0.000345159 -0.000510504 5 1 -0.000223260 0.000325911 0.000486340 6 1 -0.000036571 -0.000325226 0.000533697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023326 RMS 0.000464342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000669246 RMS 0.000360690 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 72 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45216 R2 0.00356 0.30191 R3 0.00254 0.00898 0.44610 R4 0.00663 0.00356 0.00254 0.45216 R5 0.00254 0.00897 0.00057 0.00254 0.44609 A1 -0.00498 0.04513 0.00178 -0.00499 0.00178 A2 0.00325 -0.03154 0.01039 0.00325 0.01039 A3 0.01134 0.05561 0.01210 0.01134 0.01210 A4 -0.00498 0.04513 0.00178 -0.00499 0.00178 A5 0.01134 0.05561 0.01210 0.01134 0.01210 A6 0.00325 -0.03154 0.01040 0.00325 0.01040 D1 -0.01141 -0.03366 -0.00502 -0.01141 -0.00501 D2 -0.00093 -0.00401 -0.00105 -0.00093 -0.00105 D3 -0.00093 -0.00401 -0.00105 -0.00093 -0.00105 D4 0.00955 0.02564 0.00292 0.00955 0.00291 A1 A2 A3 A4 A5 A1 0.16992 A2 -0.01541 0.12522 A3 -0.01110 -0.03668 0.17278 A4 0.00992 -0.01541 -0.01110 0.16992 A5 -0.01110 -0.03669 0.01278 -0.01110 0.17279 A6 -0.01540 -0.03478 -0.03669 -0.01540 -0.03669 D1 -0.00254 -0.00809 -0.02055 -0.00254 -0.02056 D2 0.00175 -0.00184 -0.00071 0.00175 -0.00072 D3 0.00176 -0.00184 -0.00072 0.00176 -0.00072 D4 0.00606 0.00442 0.01912 0.00606 0.01912 A6 D1 D2 D3 D4 A6 0.12521 D1 -0.00809 0.02520 D2 -0.00183 0.00031 0.00246 D3 -0.00184 0.00031 0.00016 0.00246 D4 0.00442 -0.02228 0.00000 0.00000 0.02458 ITU= 0 Eigenvalues --- 0.03007 0.06759 0.13161 0.16000 0.16000 Eigenvalues --- 0.20161 0.37101 0.44553 0.44553 0.44686 Eigenvalues --- 0.466791000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.08073374D-05 EMin= 3.00746884D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00496426 RMS(Int)= 0.00002862 Iteration 2 RMS(Cart)= 0.00002623 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000566 Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92506 0.00026 0.00000 0.00002 0.00002 1.92508 R2 2.80274 0.00042 0.00000 0.00003 0.00003 2.80277 R3 1.92514 0.00025 0.00000 -0.00001 -0.00001 1.92513 R4 1.92506 0.00026 0.00000 0.00002 0.00002 1.92508 R5 1.92513 0.00025 0.00000 -0.00001 -0.00001 1.92513 A1 1.81833 0.00020 0.00000 0.00182 0.00181 1.82015 A2 1.79353 0.00046 0.00000 0.00722 0.00720 1.80073 A3 1.81660 0.00027 0.00000 0.00263 0.00263 1.81923 A4 1.81833 0.00020 0.00000 0.00182 0.00181 1.82015 A5 1.81660 0.00027 0.00000 0.00263 0.00263 1.81923 A6 1.79353 0.00046 0.00000 0.00722 0.00720 1.80073 D1 1.23918 -0.00067 0.00000 0.00000 0.00000 1.23918 D2 3.11289 -0.00001 0.00000 0.00937 0.00937 3.12227 D3 3.11289 -0.00001 0.00000 0.00937 0.00937 3.12227 D4 -1.29658 0.00065 0.00000 0.01874 0.01875 -1.27783 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.008628 0.001800 NO RMS Displacement 0.004966 0.001200 NO Predicted change in Energy=-1.041001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.031702 -0.492197 -0.050086 2 7 0 0.057261 0.059183 0.801873 3 7 0 1.490022 -0.059183 1.166512 4 1 0 1.975432 0.492197 0.460731 5 1 0 -0.425764 -0.507794 1.496884 6 1 0 1.582039 0.507794 2.007872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018710 0.000000 3 N 1.995810 1.483164 0.000000 4 H 2.293153 1.995810 1.018710 0.000000 5 H 1.596448 1.018733 1.995152 2.799882 0.000000 6 H 2.799880 1.995151 1.018733 1.596448 2.307336 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0492954 24.3739561 22.7271892 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9536597424 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000561 -0.003149 -0.002193 Rot= 1.000000 0.000207 -0.000000 -0.000814 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908099664 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003891 0.000016590 -0.000011623 2 7 -0.000004267 -0.000030212 0.000010055 3 7 -0.000001122 0.000030212 0.000011143 4 1 0.000002399 -0.000017313 -0.000012136 5 1 -0.000001400 0.000004351 0.000001119 6 1 0.000000498 -0.000003628 0.000001443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030212 RMS 0.000012880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022416 RMS 0.000008120 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 72 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-05 DEPred=-1.04D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6569D-02 Trust test= 1.00D+00 RLast= 2.55D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45218 R2 0.00357 0.30191 R3 0.00258 0.00902 0.44615 R4 0.00665 0.00357 0.00258 0.45218 R5 0.00258 0.00902 0.00063 0.00258 0.44615 A1 -0.00498 0.04512 0.00180 -0.00499 0.00180 A2 0.00329 -0.03150 0.01046 0.00329 0.01047 A3 0.01131 0.05555 0.01209 0.01131 0.01210 A4 -0.00498 0.04512 0.00180 -0.00499 0.00180 A5 0.01131 0.05555 0.01209 0.01132 0.01210 A6 0.00329 -0.03150 0.01047 0.00329 0.01047 D1 -0.01146 -0.03369 -0.00511 -0.01146 -0.00511 D2 -0.00095 -0.00405 -0.00108 -0.00095 -0.00108 D3 -0.00096 -0.00405 -0.00107 -0.00096 -0.00107 D4 0.00955 0.02559 0.00296 0.00955 0.00296 A1 A2 A3 A4 A5 A1 0.16990 A2 -0.01540 0.12531 A3 -0.01113 -0.03672 0.17270 A4 0.00991 -0.01540 -0.01113 0.16991 A5 -0.01114 -0.03673 0.01271 -0.01114 0.17271 A6 -0.01539 -0.03470 -0.03673 -0.01540 -0.03673 D1 -0.00254 -0.00820 -0.02048 -0.00254 -0.02049 D2 0.00173 -0.00188 -0.00074 0.00173 -0.00074 D3 0.00174 -0.00188 -0.00075 0.00174 -0.00075 D4 0.00602 0.00443 0.01900 0.00602 0.01900 A6 D1 D2 D3 D4 A6 0.12530 D1 -0.00820 0.02531 D2 -0.00188 0.00037 0.00246 D3 -0.00188 0.00037 0.00016 0.00246 D4 0.00444 -0.02226 -0.00006 -0.00006 0.02444 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02979 0.06719 0.13181 0.16000 0.16000 Eigenvalues --- 0.20161 0.37106 0.44553 0.44553 0.44688 Eigenvalues --- 0.466871000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.97911035D-02 Quartic linear search produced a step of 0.00810. Iteration 1 RMS(Cart)= 0.00004238 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92508 0.00000 0.00000 -0.00000 -0.00000 1.92508 R2 2.80277 0.00000 0.00000 -0.00002 -0.00001 2.80276 R3 1.92513 -0.00000 -0.00000 -0.00001 -0.00001 1.92512 R4 1.92508 0.00000 0.00000 -0.00000 -0.00000 1.92508 R5 1.92513 -0.00000 -0.00000 -0.00001 -0.00001 1.92512 A1 1.82015 0.00000 0.00001 0.00001 0.00002 1.82017 A2 1.80073 0.00001 0.00006 -0.00000 0.00005 1.80079 A3 1.81923 0.00001 0.00002 0.00001 0.00004 1.81927 A4 1.82015 0.00000 0.00001 0.00001 0.00002 1.82017 A5 1.81923 0.00001 0.00002 0.00001 0.00004 1.81926 A6 1.80073 0.00001 0.00006 -0.00000 0.00005 1.80079 D1 1.23918 -0.00002 0.00000 0.00000 0.00000 1.23918 D2 3.12227 -0.00001 0.00008 0.00000 0.00008 3.12235 D3 3.12227 -0.00001 0.00008 0.00000 0.00008 3.12235 D4 -1.27783 0.00001 0.00015 0.00001 0.00016 -1.27767 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000076 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-6.963610D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0187 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4832 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0187 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0187 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0187 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.2868 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.1744 -DE/DX = 0.0 ! ! A3 A(3,2,5) 104.2342 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.2867 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.2341 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.1745 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 70.9998 -DE/DX = 0.0 ! ! D2 D(1,2,3,6) 178.8927 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) 178.8927 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -73.2145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00243315 RMS(Int)= 0.00304384 Iteration 2 RMS(Cart)= 0.00001096 RMS(Int)= 0.00304382 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304382 Iteration 1 RMS(Cart)= 0.00110996 RMS(Int)= 0.00138929 Iteration 2 RMS(Cart)= 0.00050678 RMS(Int)= 0.00155221 Iteration 3 RMS(Cart)= 0.00023150 RMS(Int)= 0.00171663 Iteration 4 RMS(Cart)= 0.00010578 RMS(Int)= 0.00180524 Iteration 5 RMS(Cart)= 0.00004834 RMS(Int)= 0.00184807 Iteration 6 RMS(Cart)= 0.00002209 RMS(Int)= 0.00186810 Iteration 7 RMS(Cart)= 0.00001010 RMS(Int)= 0.00187734 Iteration 8 RMS(Cart)= 0.00000461 RMS(Int)= 0.00188158 Iteration 9 RMS(Cart)= 0.00000211 RMS(Int)= 0.00188352 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00188441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.032463 -0.496216 -0.047162 2 7 0 0.057844 0.061655 0.800419 3 7 0 1.490206 -0.061655 1.164957 4 1 0 1.974702 0.496216 0.463663 5 1 0 -0.424954 -0.505333 1.495574 6 1 0 1.581954 0.505333 2.006334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018710 0.000000 3 N 1.994140 1.483157 0.000000 4 H 2.296645 1.994140 1.018710 0.000000 5 H 1.591907 1.018729 1.993488 2.797551 0.000000 6 H 2.797550 1.993487 1.018729 1.591907 2.304344 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0059889 24.3728108 22.7570357 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9621321030 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000485 0.003187 -0.001895 Rot= 1.000000 -0.000210 0.000000 0.000823 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908088856 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000070060 0.000330905 -0.000535659 2 7 -0.000281313 -0.001011889 -0.000058001 3 7 0.000274691 0.001011865 0.000083793 4 1 0.000194839 -0.000331607 -0.000504041 5 1 -0.000222972 0.000329633 0.000483149 6 1 -0.000035305 -0.000328906 0.000530760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011889 RMS 0.000459410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657413 RMS 0.000358058 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 73 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45218 R2 0.00357 0.30191 R3 0.00258 0.00902 0.44615 R4 0.00665 0.00357 0.00258 0.45218 R5 0.00258 0.00902 0.00063 0.00258 0.44615 A1 -0.00498 0.04512 0.00180 -0.00499 0.00180 A2 0.00329 -0.03150 0.01046 0.00329 0.01047 A3 0.01131 0.05555 0.01209 0.01131 0.01210 A4 -0.00498 0.04512 0.00180 -0.00499 0.00180 A5 0.01131 0.05555 0.01209 0.01132 0.01210 A6 0.00329 -0.03150 0.01047 0.00329 0.01047 D1 -0.01146 -0.03369 -0.00511 -0.01146 -0.00511 D2 -0.00095 -0.00405 -0.00108 -0.00095 -0.00108 D3 -0.00096 -0.00405 -0.00107 -0.00096 -0.00107 D4 0.00955 0.02559 0.00296 0.00955 0.00296 A1 A2 A3 A4 A5 A1 0.16990 A2 -0.01540 0.12531 A3 -0.01113 -0.03672 0.17270 A4 0.00991 -0.01540 -0.01113 0.16991 A5 -0.01114 -0.03673 0.01271 -0.01114 0.17271 A6 -0.01539 -0.03470 -0.03673 -0.01540 -0.03673 D1 -0.00254 -0.00820 -0.02048 -0.00254 -0.02049 D2 0.00173 -0.00188 -0.00074 0.00173 -0.00074 D3 0.00174 -0.00188 -0.00075 0.00174 -0.00075 D4 0.00602 0.00443 0.01900 0.00602 0.01900 A6 D1 D2 D3 D4 A6 0.12530 D1 -0.00820 0.02531 D2 -0.00188 0.00037 0.00246 D3 -0.00188 0.00037 0.00016 0.00246 D4 0.00444 -0.02226 -0.00006 -0.00006 0.02444 ITU= 0 Eigenvalues --- 0.02986 0.06759 0.13164 0.16000 0.16000 Eigenvalues --- 0.20160 0.37089 0.44553 0.44553 0.44690 Eigenvalues --- 0.466881000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.09230139D-05 EMin= 2.98634938D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00499166 RMS(Int)= 0.00002902 Iteration 2 RMS(Cart)= 0.00002669 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000581 Iteration 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92508 0.00026 0.00000 0.00001 0.00001 1.92510 R2 2.80276 0.00042 0.00000 0.00001 0.00001 2.80277 R3 1.92512 0.00025 0.00000 -0.00002 -0.00002 1.92510 R4 1.92508 0.00026 0.00000 0.00001 0.00001 1.92510 R5 1.92512 0.00025 0.00000 -0.00002 -0.00002 1.92510 A1 1.81788 0.00020 0.00000 0.00186 0.00186 1.81974 A2 1.79358 0.00045 0.00000 0.00725 0.00723 1.80081 A3 1.81698 0.00027 0.00000 0.00267 0.00267 1.81964 A4 1.81788 0.00020 0.00000 0.00186 0.00186 1.81974 A5 1.81698 0.00027 0.00000 0.00267 0.00267 1.81964 A6 1.79358 0.00045 0.00000 0.00725 0.00723 1.80081 D1 1.25663 -0.00066 0.00000 0.00000 0.00000 1.25663 D2 3.13037 -0.00000 0.00000 0.00943 0.00943 3.13981 D3 3.13037 -0.00000 0.00000 0.00943 0.00943 3.13981 D4 -1.27907 0.00065 0.00000 0.01886 0.01887 -1.26020 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.008731 0.001800 NO RMS Displacement 0.004994 0.001200 NO Predicted change in Energy=-1.046826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.032253 -0.499269 -0.048568 2 7 0 0.058085 0.059178 0.798639 3 7 0 1.490845 -0.059178 1.163278 4 1 0 1.975190 0.499269 0.462328 5 1 0 -0.426031 -0.500713 1.498601 6 1 0 1.581453 0.500713 2.009507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018717 0.000000 3 N 1.995514 1.483162 0.000000 4 H 2.299548 1.995515 1.018718 0.000000 5 H 1.596495 1.018721 1.995446 2.799945 0.000000 6 H 2.799944 1.995446 1.018721 1.596495 2.300841 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0491807 24.3743304 22.7269323 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9536930409 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000557 -0.003193 -0.002178 Rot= 1.000000 0.000210 -0.000000 -0.000825 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908099363 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000754 0.000004184 -0.000003378 2 7 -0.000000633 -0.000013987 0.000001906 3 7 -0.000000417 0.000013987 0.000002250 4 1 0.000001220 -0.000004928 -0.000003403 5 1 -0.000001523 0.000004545 0.000001119 6 1 0.000000599 -0.000003802 0.000001506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013987 RMS 0.000005316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007032 RMS 0.000003303 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 73 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.05D-05 DEPred=-1.05D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 8.4853D-01 7.7062D-02 Trust test= 1.00D+00 RLast= 2.57D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45220 R2 0.00359 0.30191 R3 0.00262 0.00907 0.44621 R4 0.00667 0.00359 0.00262 0.45220 R5 0.00262 0.00907 0.00068 0.00262 0.44620 A1 -0.00498 0.04511 0.00181 -0.00499 0.00181 A2 0.00333 -0.03146 0.01054 0.00333 0.01054 A3 0.01128 0.05549 0.01208 0.01128 0.01209 A4 -0.00498 0.04511 0.00181 -0.00499 0.00181 A5 0.01128 0.05549 0.01208 0.01129 0.01209 A6 0.00333 -0.03146 0.01055 0.00334 0.01055 D1 -0.01150 -0.03373 -0.00521 -0.01150 -0.00520 D2 -0.00098 -0.00409 -0.00110 -0.00098 -0.00110 D3 -0.00098 -0.00409 -0.00110 -0.00098 -0.00110 D4 0.00954 0.02554 0.00300 0.00954 0.00300 A1 A2 A3 A4 A5 A1 0.16990 A2 -0.01539 0.12540 A3 -0.01117 -0.03676 0.17262 A4 0.00990 -0.01539 -0.01117 0.16990 A5 -0.01117 -0.03677 0.01263 -0.01117 0.17263 A6 -0.01538 -0.03460 -0.03677 -0.01539 -0.03677 D1 -0.00254 -0.00830 -0.02041 -0.00254 -0.02041 D2 0.00171 -0.00193 -0.00077 0.00171 -0.00077 D3 0.00172 -0.00193 -0.00077 0.00172 -0.00077 D4 0.00598 0.00445 0.01887 0.00598 0.01887 A6 D1 D2 D3 D4 A6 0.12539 D1 -0.00830 0.02543 D2 -0.00193 0.00044 0.00246 D3 -0.00193 0.00044 0.00016 0.00246 D4 0.00445 -0.02225 -0.00013 -0.00013 0.02429 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02957 0.06719 0.13185 0.16000 0.16000 Eigenvalues --- 0.20161 0.37094 0.44553 0.44553 0.44692 Eigenvalues --- 0.466961000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.95697744D-02 Quartic linear search produced a step of 0.00848. Iteration 1 RMS(Cart)= 0.00004475 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92510 0.00000 0.00000 -0.00000 -0.00000 1.92509 R2 2.80277 0.00000 0.00000 -0.00002 -0.00002 2.80275 R3 1.92510 -0.00000 -0.00000 -0.00001 -0.00001 1.92510 R4 1.92510 0.00000 0.00000 -0.00000 -0.00000 1.92509 R5 1.92510 -0.00000 -0.00000 -0.00001 -0.00001 1.92510 A1 1.81974 0.00000 0.00002 0.00001 0.00002 1.81976 A2 1.80081 0.00000 0.00006 -0.00000 0.00006 1.80087 A3 1.81964 0.00000 0.00002 0.00002 0.00004 1.81968 A4 1.81974 0.00000 0.00002 0.00001 0.00002 1.81976 A5 1.81964 0.00000 0.00002 0.00002 0.00004 1.81968 A6 1.80081 0.00000 0.00006 -0.00000 0.00006 1.80087 D1 1.25663 -0.00001 0.00000 0.00000 0.00000 1.25664 D2 3.13981 -0.00000 0.00008 0.00000 0.00008 3.13989 D3 3.13981 -0.00000 0.00008 0.00000 0.00008 3.13989 D4 -1.26020 0.00001 0.00016 0.00001 0.00017 -1.26004 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-8.186899D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0187 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4832 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0187 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0187 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0187 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.2634 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.179 -DE/DX = 0.0 ! ! A3 A(3,2,5) 104.2579 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.2634 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.2579 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.179 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 71.9998 -DE/DX = 0.0 ! ! D2 D(1,2,3,6) 179.8977 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) 179.8977 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -72.2044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00243531 RMS(Int)= 0.00304383 Iteration 2 RMS(Cart)= 0.00001090 RMS(Int)= 0.00304381 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304381 Iteration 1 RMS(Cart)= 0.00111092 RMS(Int)= 0.00138926 Iteration 2 RMS(Cart)= 0.00050721 RMS(Int)= 0.00155217 Iteration 3 RMS(Cart)= 0.00023170 RMS(Int)= 0.00171658 Iteration 4 RMS(Cart)= 0.00010587 RMS(Int)= 0.00180519 Iteration 5 RMS(Cart)= 0.00004838 RMS(Int)= 0.00184802 Iteration 6 RMS(Cart)= 0.00002211 RMS(Int)= 0.00186804 Iteration 7 RMS(Cart)= 0.00001010 RMS(Int)= 0.00187728 Iteration 8 RMS(Cart)= 0.00000462 RMS(Int)= 0.00188152 Iteration 9 RMS(Cart)= 0.00000211 RMS(Int)= 0.00188346 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00188435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033035 -0.503264 -0.045607 2 7 0 0.058673 0.061639 0.797161 3 7 0 1.491035 -0.061639 1.161699 4 1 0 1.974462 0.503264 0.465302 5 1 0 -0.425191 -0.498264 1.497283 6 1 0 1.581345 0.498264 2.007948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018717 0.000000 3 N 1.993843 1.483154 0.000000 4 H 2.303078 1.993843 1.018718 0.000000 5 H 1.591955 1.018717 1.993785 2.797566 0.000000 6 H 2.797565 1.993784 1.018717 1.591955 2.297832 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0056767 24.3730979 22.7569052 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9621818780 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000493 0.003172 -0.001925 Rot= 1.000000 -0.000209 0.000000 0.000820 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908088998 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000065492 0.000317387 -0.000530494 2 7 -0.000277796 -0.001000509 -0.000060039 3 7 0.000272571 0.001000476 0.000080317 4 1 0.000196386 -0.000318092 -0.000497325 5 1 -0.000222722 0.000333270 0.000479816 6 1 -0.000033930 -0.000332531 0.000527724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000509 RMS 0.000454492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647837 RMS 0.000355442 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 74 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45220 R2 0.00359 0.30191 R3 0.00262 0.00907 0.44621 R4 0.00667 0.00359 0.00262 0.45220 R5 0.00262 0.00907 0.00068 0.00262 0.44620 A1 -0.00498 0.04511 0.00181 -0.00499 0.00181 A2 0.00333 -0.03146 0.01054 0.00333 0.01054 A3 0.01128 0.05549 0.01208 0.01128 0.01209 A4 -0.00498 0.04511 0.00181 -0.00499 0.00181 A5 0.01128 0.05549 0.01208 0.01129 0.01209 A6 0.00333 -0.03146 0.01055 0.00334 0.01055 D1 -0.01150 -0.03373 -0.00521 -0.01150 -0.00520 D2 -0.00098 -0.00409 -0.00110 -0.00098 -0.00110 D3 -0.00098 -0.00409 -0.00110 -0.00098 -0.00110 D4 0.00954 0.02554 0.00300 0.00954 0.00300 A1 A2 A3 A4 A5 A1 0.16990 A2 -0.01539 0.12540 A3 -0.01117 -0.03676 0.17262 A4 0.00990 -0.01539 -0.01117 0.16990 A5 -0.01117 -0.03677 0.01263 -0.01117 0.17263 A6 -0.01538 -0.03460 -0.03677 -0.01539 -0.03677 D1 -0.00254 -0.00830 -0.02041 -0.00254 -0.02041 D2 0.00171 -0.00193 -0.00077 0.00171 -0.00077 D3 0.00172 -0.00193 -0.00077 0.00172 -0.00077 D4 0.00598 0.00445 0.01887 0.00598 0.01887 A6 D1 D2 D3 D4 A6 0.12539 D1 -0.00830 0.02543 D2 -0.00193 0.00044 0.00246 D3 -0.00193 0.00044 0.00016 0.00246 D4 0.00445 -0.02225 -0.00013 -0.00013 0.02429 ITU= 0 Eigenvalues --- 0.02964 0.06759 0.13169 0.16000 0.16000 Eigenvalues --- 0.20160 0.37078 0.44553 0.44553 0.44693 Eigenvalues --- 0.466981000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.10405443D-05 EMin= 2.96422961D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00502035 RMS(Int)= 0.00002944 Iteration 2 RMS(Cart)= 0.00002716 RMS(Int)= 0.00000597 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000597 Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92510 0.00026 0.00000 0.00001 0.00001 1.92510 R2 2.80276 0.00042 0.00000 -0.00001 -0.00001 2.80274 R3 1.92510 0.00025 0.00000 -0.00002 -0.00002 1.92507 R4 1.92510 0.00026 0.00000 0.00001 0.00001 1.92511 R5 1.92510 0.00025 0.00000 -0.00002 -0.00002 1.92507 A1 1.81747 0.00020 0.00000 0.00191 0.00190 1.81938 A2 1.79366 0.00045 0.00000 0.00728 0.00726 1.80092 A3 1.81739 0.00027 0.00000 0.00271 0.00271 1.82010 A4 1.81747 0.00020 0.00000 0.00191 0.00190 1.81938 A5 1.81739 0.00027 0.00000 0.00271 0.00271 1.82010 A6 1.79366 0.00045 0.00000 0.00728 0.00726 1.80092 D1 1.27409 -0.00065 0.00000 0.00000 0.00000 1.27409 D2 -3.13527 0.00000 0.00000 0.00949 0.00950 -3.12577 D3 -3.13527 0.00000 0.00000 0.00949 0.00950 -3.12577 D4 -1.26143 0.00065 0.00000 0.01899 0.01899 -1.24244 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.008836 0.001800 NO RMS Displacement 0.005022 0.001200 NO Predicted change in Energy=-1.052746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.032819 -0.506353 -0.046990 2 7 0 0.058914 0.059127 0.795394 3 7 0 1.491667 -0.059127 1.160032 4 1 0 1.974933 0.506353 0.463984 5 1 0 -0.426285 -0.493588 1.500271 6 1 0 1.580878 0.493588 2.011095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018721 0.000000 3 N 1.995237 1.483147 0.000000 4 H 2.306021 1.995238 1.018722 0.000000 5 H 1.596557 1.018706 1.995760 2.799932 0.000000 6 H 2.799931 1.995760 1.018705 1.596557 2.294376 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0520953 24.3746280 22.7268909 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9538548253 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000553 -0.003238 -0.002163 Rot= 1.000000 0.000213 0.000000 -0.000837 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908099568 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002462 -0.000008163 0.000005154 2 7 0.000003078 0.000002173 -0.000006527 3 7 0.000000357 -0.000002171 -0.000006941 4 1 -0.000000038 0.000007429 0.000005624 5 1 -0.000001646 0.000004735 0.000001115 6 1 0.000000710 -0.000004003 0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008163 RMS 0.000004354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008503 RMS 0.000003771 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 74 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.06D-05 DEPred=-1.05D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 8.4853D-01 7.7574D-02 Trust test= 1.00D+00 RLast= 2.59D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45221 R2 0.00360 0.30192 R3 0.00266 0.00912 0.44627 R4 0.00669 0.00361 0.00266 0.45221 R5 0.00266 0.00912 0.00074 0.00265 0.44626 A1 -0.00498 0.04510 0.00183 -0.00499 0.00183 A2 0.00337 -0.03141 0.01062 0.00338 0.01062 A3 0.01125 0.05543 0.01207 0.01125 0.01208 A4 -0.00498 0.04510 0.00183 -0.00498 0.00183 A5 0.01125 0.05543 0.01207 0.01125 0.01208 A6 0.00338 -0.03141 0.01062 0.00338 0.01063 D1 -0.01155 -0.03377 -0.00530 -0.01155 -0.00530 D2 -0.00101 -0.00414 -0.00113 -0.00101 -0.00113 D3 -0.00101 -0.00414 -0.00113 -0.00101 -0.00113 D4 0.00953 0.02550 0.00305 0.00953 0.00304 A1 A2 A3 A4 A5 A1 0.16989 A2 -0.01538 0.12549 A3 -0.01121 -0.03681 0.17254 A4 0.00989 -0.01538 -0.01121 0.16989 A5 -0.01121 -0.03681 0.01254 -0.01121 0.17254 A6 -0.01537 -0.03451 -0.03681 -0.01537 -0.03682 D1 -0.00255 -0.00841 -0.02033 -0.00255 -0.02033 D2 0.00169 -0.00197 -0.00079 0.00169 -0.00080 D3 0.00170 -0.00197 -0.00080 0.00170 -0.00080 D4 0.00594 0.00446 0.01873 0.00595 0.01873 A6 D1 D2 D3 D4 A6 0.12549 D1 -0.00841 0.02554 D2 -0.00197 0.00051 0.00246 D3 -0.00197 0.00051 0.00016 0.00246 D4 0.00447 -0.02222 -0.00019 -0.00020 0.02413 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02934 0.06718 0.13190 0.16000 0.16000 Eigenvalues --- 0.20161 0.37083 0.44553 0.44553 0.44695 Eigenvalues --- 0.467061000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.93382791D-02 Quartic linear search produced a step of 0.00888. Iteration 1 RMS(Cart)= 0.00004723 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92510 0.00000 0.00000 -0.00000 -0.00000 1.92510 R2 2.80274 0.00000 -0.00000 -0.00002 -0.00002 2.80272 R3 1.92507 -0.00000 -0.00000 -0.00001 -0.00001 1.92507 R4 1.92511 0.00000 0.00000 -0.00000 -0.00000 1.92510 R5 1.92507 -0.00000 -0.00000 -0.00001 -0.00001 1.92507 A1 1.81938 0.00000 0.00002 0.00001 0.00002 1.81940 A2 1.80092 -0.00000 0.00006 -0.00000 0.00006 1.80098 A3 1.82010 0.00000 0.00002 0.00002 0.00004 1.82014 A4 1.81938 0.00000 0.00002 0.00001 0.00002 1.81940 A5 1.82010 0.00000 0.00002 0.00002 0.00004 1.82014 A6 1.80092 -0.00000 0.00006 -0.00000 0.00006 1.80098 D1 1.27409 0.00001 0.00000 0.00000 0.00000 1.27409 D2 -3.12577 0.00001 0.00008 0.00000 0.00009 -3.12568 D3 -3.12577 0.00001 0.00008 0.00000 0.00009 -3.12568 D4 -1.24244 0.00000 0.00017 0.00001 0.00018 -1.24226 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-9.506501D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0187 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4831 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0187 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0187 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0187 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.2425 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.1854 -DE/DX = 0.0 ! ! A3 A(3,2,5) 104.2842 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.2426 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.2843 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.1854 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 72.9998 -DE/DX = 0.0 ! ! D2 D(1,2,3,6) -179.0934 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) -179.0934 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -71.1866 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00243755 RMS(Int)= 0.00304375 Iteration 2 RMS(Cart)= 0.00001084 RMS(Int)= 0.00304373 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304373 Iteration 1 RMS(Cart)= 0.00111188 RMS(Int)= 0.00138914 Iteration 2 RMS(Cart)= 0.00050761 RMS(Int)= 0.00155204 Iteration 3 RMS(Cart)= 0.00023187 RMS(Int)= 0.00171643 Iteration 4 RMS(Cart)= 0.00010594 RMS(Int)= 0.00180501 Iteration 5 RMS(Cart)= 0.00004841 RMS(Int)= 0.00184783 Iteration 6 RMS(Cart)= 0.00002212 RMS(Int)= 0.00186785 Iteration 7 RMS(Cart)= 0.00001011 RMS(Int)= 0.00187708 Iteration 8 RMS(Cart)= 0.00000462 RMS(Int)= 0.00188132 Iteration 9 RMS(Cart)= 0.00000211 RMS(Int)= 0.00188326 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00188415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033620 -0.510322 -0.043993 2 7 0 0.059507 0.061576 0.793892 3 7 0 1.491864 -0.061576 1.158429 4 1 0 1.974204 0.510322 0.467000 5 1 0 -0.425415 -0.491150 1.498944 6 1 0 1.580748 0.491150 2.009514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018721 0.000000 3 N 1.993563 1.483139 0.000000 4 H 2.309586 1.993564 1.018722 0.000000 5 H 1.592020 1.018702 1.994102 2.797504 0.000000 6 H 2.797503 1.994102 1.018701 1.592020 2.291349 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0083449 24.3733182 22.7569886 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9623614559 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000500 0.003158 -0.001955 Rot= 1.000000 -0.000208 -0.000000 0.000816 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908089652 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000060804 0.000303795 -0.000524986 2 7 -0.000274302 -0.000988992 -0.000062323 3 7 0.000270589 0.000988952 0.000076629 4 1 0.000197865 -0.000304474 -0.000490252 5 1 -0.000222511 0.000336818 0.000476341 6 1 -0.000032445 -0.000336099 0.000524591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988992 RMS 0.000449519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000646441 RMS 0.000352803 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 75 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45221 R2 0.00360 0.30192 R3 0.00266 0.00912 0.44627 R4 0.00669 0.00361 0.00266 0.45221 R5 0.00266 0.00912 0.00074 0.00265 0.44626 A1 -0.00498 0.04510 0.00183 -0.00499 0.00183 A2 0.00337 -0.03141 0.01062 0.00338 0.01062 A3 0.01125 0.05543 0.01207 0.01125 0.01208 A4 -0.00498 0.04510 0.00183 -0.00498 0.00183 A5 0.01125 0.05543 0.01207 0.01125 0.01208 A6 0.00338 -0.03141 0.01062 0.00338 0.01063 D1 -0.01155 -0.03377 -0.00530 -0.01155 -0.00530 D2 -0.00101 -0.00414 -0.00113 -0.00101 -0.00113 D3 -0.00101 -0.00414 -0.00113 -0.00101 -0.00113 D4 0.00953 0.02550 0.00305 0.00953 0.00304 A1 A2 A3 A4 A5 A1 0.16989 A2 -0.01538 0.12549 A3 -0.01121 -0.03681 0.17254 A4 0.00989 -0.01538 -0.01121 0.16989 A5 -0.01121 -0.03681 0.01254 -0.01121 0.17254 A6 -0.01537 -0.03451 -0.03681 -0.01537 -0.03682 D1 -0.00255 -0.00841 -0.02033 -0.00255 -0.02033 D2 0.00169 -0.00197 -0.00079 0.00169 -0.00080 D3 0.00170 -0.00197 -0.00080 0.00170 -0.00080 D4 0.00594 0.00446 0.01873 0.00595 0.01873 A6 D1 D2 D3 D4 A6 0.12549 D1 -0.00841 0.02554 D2 -0.00197 0.00051 0.00246 D3 -0.00197 0.00051 0.00016 0.00246 D4 0.00447 -0.02222 -0.00019 -0.00020 0.02413 ITU= 0 Eigenvalues --- 0.02941 0.06758 0.13173 0.16000 0.16000 Eigenvalues --- 0.20160 0.37066 0.44553 0.44553 0.44697 Eigenvalues --- 0.467071000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.11599710D-05 EMin= 2.94109421D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00505042 RMS(Int)= 0.00002988 Iteration 2 RMS(Cart)= 0.00002766 RMS(Int)= 0.00000614 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000614 Iteration 1 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92510 0.00026 0.00000 0.00000 0.00000 1.92511 R2 2.80273 0.00042 0.00000 -0.00004 -0.00004 2.80269 R3 1.92507 0.00025 0.00000 -0.00003 -0.00003 1.92504 R4 1.92510 0.00026 0.00000 0.00000 0.00000 1.92511 R5 1.92507 0.00025 0.00000 -0.00003 -0.00003 1.92504 A1 1.81711 0.00021 0.00000 0.00195 0.00195 1.81905 A2 1.79378 0.00044 0.00000 0.00731 0.00729 1.80107 A3 1.81786 0.00027 0.00000 0.00276 0.00275 1.82061 A4 1.81711 0.00021 0.00000 0.00195 0.00195 1.81905 A5 1.81786 0.00027 0.00000 0.00276 0.00275 1.82061 A6 1.79378 0.00044 0.00000 0.00731 0.00729 1.80107 D1 1.29154 -0.00063 0.00000 0.00000 0.00000 1.29154 D2 -3.11765 0.00001 0.00000 0.00956 0.00956 -3.10809 D3 -3.11765 0.00001 0.00000 0.00956 0.00956 -3.10809 D4 -1.24366 0.00065 0.00000 0.01912 0.01913 -1.22454 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.008944 0.001800 NO RMS Displacement 0.005053 0.001200 NO Predicted change in Energy=-1.058764D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033397 -0.513447 -0.045352 2 7 0 0.059749 0.059028 0.792139 3 7 0 1.492490 -0.059028 1.156773 4 1 0 1.974658 0.513447 0.465700 5 1 0 -0.426528 -0.486416 1.501891 6 1 0 1.580317 0.486417 2.012635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018722 0.000000 3 N 1.994977 1.483120 0.000000 4 H 2.312568 1.994978 1.018723 0.000000 5 H 1.596636 1.018687 1.996096 2.799842 0.000000 6 H 2.799841 1.996096 1.018686 1.596635 2.287944 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0580989 24.3748521 22.7270668 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9541482980 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000549 -0.003284 -0.002147 Rot= 1.000000 0.000216 0.000000 -0.000848 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908100285 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005793 -0.000020586 0.000014075 2 7 0.000006908 0.000018453 -0.000015345 3 7 0.000001215 -0.000018448 -0.000016538 4 1 -0.000001391 0.000019892 0.000015050 5 1 -0.000001769 0.000004921 0.000001108 6 1 0.000000831 -0.000004231 0.000001650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020586 RMS 0.000011945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024369 RMS 0.000008868 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 75 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.06D-05 DEPred=-1.06D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 8.4853D-01 7.8106D-02 Trust test= 1.00D+00 RLast= 2.60D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45223 R2 0.00362 0.30193 R3 0.00270 0.00917 0.44633 R4 0.00671 0.00362 0.00269 0.45223 R5 0.00270 0.00917 0.00080 0.00269 0.44632 A1 -0.00498 0.04510 0.00185 -0.00498 0.00185 A2 0.00342 -0.03136 0.01070 0.00342 0.01070 A3 0.01122 0.05536 0.01206 0.01122 0.01206 A4 -0.00498 0.04510 0.00185 -0.00498 0.00185 A5 0.01122 0.05536 0.01206 0.01122 0.01206 A6 0.00342 -0.03136 0.01070 0.00342 0.01071 D1 -0.01160 -0.03382 -0.00540 -0.01160 -0.00540 D2 -0.00104 -0.00418 -0.00116 -0.00104 -0.00116 D3 -0.00104 -0.00418 -0.00116 -0.00104 -0.00116 D4 0.00953 0.02546 0.00309 0.00952 0.00308 A1 A2 A3 A4 A5 A1 0.16988 A2 -0.01536 0.12559 A3 -0.01125 -0.03686 0.17244 A4 0.00988 -0.01537 -0.01125 0.16988 A5 -0.01125 -0.03686 0.01245 -0.01125 0.17245 A6 -0.01536 -0.03441 -0.03686 -0.01536 -0.03687 D1 -0.00256 -0.00852 -0.02024 -0.00256 -0.02024 D2 0.00167 -0.00202 -0.00082 0.00167 -0.00082 D3 0.00168 -0.00202 -0.00083 0.00168 -0.00083 D4 0.00591 0.00447 0.01859 0.00591 0.01859 A6 D1 D2 D3 D4 A6 0.12558 D1 -0.00852 0.02566 D2 -0.00202 0.00058 0.00246 D3 -0.00202 0.00058 0.00016 0.00246 D4 0.00448 -0.02220 -0.00026 -0.00026 0.02397 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02910 0.06717 0.13195 0.16000 0.16000 Eigenvalues --- 0.20161 0.37072 0.44553 0.44553 0.44699 Eigenvalues --- 0.467151000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.90965015D-02 Quartic linear search produced a step of 0.00929. Iteration 1 RMS(Cart)= 0.00004983 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92511 0.00000 0.00000 -0.00001 -0.00001 1.92510 R2 2.80269 0.00000 -0.00000 -0.00002 -0.00002 2.80267 R3 1.92504 -0.00000 -0.00000 -0.00001 -0.00001 1.92503 R4 1.92511 0.00000 0.00000 -0.00001 -0.00001 1.92510 R5 1.92504 -0.00000 -0.00000 -0.00001 -0.00001 1.92503 A1 1.81905 -0.00000 0.00002 0.00001 0.00003 1.81908 A2 1.80107 -0.00001 0.00007 -0.00000 0.00006 1.80113 A3 1.82061 0.00000 0.00003 0.00002 0.00004 1.82066 A4 1.81905 -0.00000 0.00002 0.00001 0.00003 1.81908 A5 1.82061 0.00000 0.00003 0.00002 0.00004 1.82066 A6 1.80107 -0.00001 0.00007 -0.00000 0.00006 1.80113 D1 1.29154 0.00002 0.00000 0.00000 0.00000 1.29154 D2 -3.10809 0.00001 0.00009 0.00000 0.00009 -3.10800 D3 -3.10809 0.00001 0.00009 0.00000 0.00009 -3.10800 D4 -1.22454 0.00000 0.00018 0.00001 0.00019 -1.22435 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000090 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.093374D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0187 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4831 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0187 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0187 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0187 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.2241 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.1938 -DE/DX = 0.0 ! ! A3 A(3,2,5) 104.3134 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.2242 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.3134 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.1938 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 73.9998 -DE/DX = 0.0 ! ! D2 D(1,2,3,6) -178.0805 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) -178.0805 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -70.1608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00243986 RMS(Int)= 0.00304361 Iteration 2 RMS(Cart)= 0.00001079 RMS(Int)= 0.00304360 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304360 Iteration 1 RMS(Cart)= 0.00111282 RMS(Int)= 0.00138894 Iteration 2 RMS(Cart)= 0.00050800 RMS(Int)= 0.00155181 Iteration 3 RMS(Cart)= 0.00023202 RMS(Int)= 0.00171616 Iteration 4 RMS(Cart)= 0.00010600 RMS(Int)= 0.00180471 Iteration 5 RMS(Cart)= 0.00004843 RMS(Int)= 0.00184751 Iteration 6 RMS(Cart)= 0.00002213 RMS(Int)= 0.00186751 Iteration 7 RMS(Cart)= 0.00001011 RMS(Int)= 0.00187674 Iteration 8 RMS(Cart)= 0.00000462 RMS(Int)= 0.00188098 Iteration 9 RMS(Cart)= 0.00000211 RMS(Int)= 0.00188292 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00188381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.034216 -0.517391 -0.042319 2 7 0 0.060347 0.061466 0.790613 3 7 0 1.492694 -0.061466 1.155147 4 1 0 1.973928 0.517391 0.468755 5 1 0 -0.425627 -0.483990 1.500557 6 1 0 1.580164 0.483990 2.011033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018722 0.000000 3 N 1.993301 1.483110 0.000000 4 H 2.316164 1.993302 1.018722 0.000000 5 H 1.592102 1.018682 1.994440 2.797364 0.000000 6 H 2.797363 1.994441 1.018682 1.592101 2.284900 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0140522 24.3734751 22.7572879 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9626740622 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000508 0.003143 -0.001985 Rot= 1.000000 -0.000207 -0.000000 0.000812 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908090831 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000055965 0.000289990 -0.000519027 2 7 -0.000270789 -0.000977143 -0.000064960 3 7 0.000268760 0.000977099 0.000072615 4 1 0.000199253 -0.000290616 -0.000482711 5 1 -0.000222338 0.000340276 0.000472725 6 1 -0.000030851 -0.000339605 0.000521358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000977143 RMS 0.000444419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644931 RMS 0.000350103 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 76 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45223 R2 0.00362 0.30193 R3 0.00270 0.00917 0.44633 R4 0.00671 0.00362 0.00269 0.45223 R5 0.00270 0.00917 0.00080 0.00269 0.44632 A1 -0.00498 0.04510 0.00185 -0.00498 0.00185 A2 0.00342 -0.03136 0.01070 0.00342 0.01070 A3 0.01122 0.05536 0.01206 0.01122 0.01206 A4 -0.00498 0.04510 0.00185 -0.00498 0.00185 A5 0.01122 0.05536 0.01206 0.01122 0.01206 A6 0.00342 -0.03136 0.01070 0.00342 0.01071 D1 -0.01160 -0.03382 -0.00540 -0.01160 -0.00540 D2 -0.00104 -0.00418 -0.00116 -0.00104 -0.00116 D3 -0.00104 -0.00418 -0.00116 -0.00104 -0.00116 D4 0.00953 0.02546 0.00309 0.00952 0.00308 A1 A2 A3 A4 A5 A1 0.16988 A2 -0.01536 0.12559 A3 -0.01125 -0.03686 0.17244 A4 0.00988 -0.01537 -0.01125 0.16988 A5 -0.01125 -0.03686 0.01245 -0.01125 0.17245 A6 -0.01536 -0.03441 -0.03686 -0.01536 -0.03687 D1 -0.00256 -0.00852 -0.02024 -0.00256 -0.02024 D2 0.00167 -0.00202 -0.00082 0.00167 -0.00082 D3 0.00168 -0.00202 -0.00083 0.00168 -0.00083 D4 0.00591 0.00447 0.01859 0.00591 0.01859 A6 D1 D2 D3 D4 A6 0.12558 D1 -0.00852 0.02566 D2 -0.00202 0.00058 0.00246 D3 -0.00202 0.00058 0.00016 0.00246 D4 0.00448 -0.02220 -0.00026 -0.00026 0.02397 ITU= 0 Eigenvalues --- 0.02917 0.06757 0.13177 0.16000 0.16000 Eigenvalues --- 0.20161 0.37055 0.44553 0.44553 0.44700 Eigenvalues --- 0.467161000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.12813117D-05 EMin= 2.91693151D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00508194 RMS(Int)= 0.00003034 Iteration 2 RMS(Cart)= 0.00002818 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000631 Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92511 0.00025 0.00000 -0.00000 -0.00000 1.92510 R2 2.80267 0.00042 0.00000 -0.00006 -0.00006 2.80261 R3 1.92503 0.00025 0.00000 -0.00003 -0.00003 1.92500 R4 1.92511 0.00025 0.00000 -0.00000 -0.00000 1.92510 R5 1.92503 0.00025 0.00000 -0.00003 -0.00003 1.92500 A1 1.81678 0.00021 0.00000 0.00200 0.00199 1.81877 A2 1.79393 0.00043 0.00000 0.00734 0.00733 1.80125 A3 1.81837 0.00026 0.00000 0.00280 0.00280 1.82117 A4 1.81678 0.00021 0.00000 0.00200 0.00199 1.81878 A5 1.81837 0.00026 0.00000 0.00280 0.00280 1.82117 A6 1.79393 0.00043 0.00000 0.00734 0.00733 1.80125 D1 1.30899 -0.00062 0.00000 0.00000 0.00000 1.30899 D2 -3.09997 0.00001 0.00000 0.00963 0.00963 -3.09034 D3 -3.09997 0.00001 0.00000 0.00963 0.00963 -3.09034 D4 -1.22575 0.00064 0.00000 0.01925 0.01926 -1.20649 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.009055 0.001800 NO RMS Displacement 0.005084 0.001200 NO Predicted change in Energy=-1.064880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033985 -0.520553 -0.043654 2 7 0 0.060589 0.058880 0.788874 3 7 0 1.493313 -0.058880 1.153504 4 1 0 1.974363 0.520553 0.467473 5 1 0 -0.426763 -0.479198 1.503462 6 1 0 1.579772 0.479198 2.014127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018719 0.000000 3 N 1.994735 1.483078 0.000000 4 H 2.319184 1.994736 1.018720 0.000000 5 H 1.596732 1.018664 1.996454 2.799675 0.000000 6 H 2.799674 1.996454 1.018664 1.596731 2.281552 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0672530 24.3750068 22.7274628 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9545771079 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000545 -0.003331 -0.002130 Rot= 1.000000 0.000219 0.000000 -0.000861 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908101528 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000009277 -0.000033225 0.000023495 2 7 0.000010897 0.000035036 -0.000024660 3 7 0.000002173 -0.000035029 -0.000026655 4 1 -0.000002861 0.000032599 0.000024992 5 1 -0.000001893 0.000005103 0.000001099 6 1 0.000000961 -0.000004484 0.000001728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035036 RMS 0.000020261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040752 RMS 0.000014487 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 76 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.07D-05 DEPred=-1.06D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 8.4853D-01 7.8659D-02 Trust test= 1.00D+00 RLast= 2.62D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45225 R2 0.00364 0.30195 R3 0.00274 0.00923 0.44639 R4 0.00673 0.00365 0.00273 0.45225 R5 0.00274 0.00922 0.00086 0.00273 0.44638 A1 -0.00497 0.04510 0.00187 -0.00498 0.00187 A2 0.00346 -0.03130 0.01078 0.00347 0.01078 A3 0.01118 0.05529 0.01205 0.01118 0.01205 A4 -0.00497 0.04510 0.00187 -0.00498 0.00187 A5 0.01118 0.05529 0.01205 0.01118 0.01205 A6 0.00346 -0.03130 0.01078 0.00347 0.01079 D1 -0.01164 -0.03388 -0.00550 -0.01164 -0.00550 D2 -0.00106 -0.00423 -0.00119 -0.00106 -0.00119 D3 -0.00106 -0.00423 -0.00118 -0.00107 -0.00118 D4 0.00952 0.02542 0.00313 0.00951 0.00313 A1 A2 A3 A4 A5 A1 0.16988 A2 -0.01535 0.12569 A3 -0.01129 -0.03691 0.17235 A4 0.00988 -0.01535 -0.01129 0.16988 A5 -0.01129 -0.03691 0.01235 -0.01129 0.17235 A6 -0.01534 -0.03431 -0.03691 -0.01534 -0.03692 D1 -0.00257 -0.00864 -0.02014 -0.00257 -0.02014 D2 0.00165 -0.00207 -0.00085 0.00165 -0.00085 D3 0.00166 -0.00207 -0.00086 0.00166 -0.00086 D4 0.00587 0.00449 0.01844 0.00587 0.01844 A6 D1 D2 D3 D4 A6 0.12568 D1 -0.00864 0.02578 D2 -0.00207 0.00065 0.00246 D3 -0.00207 0.00066 0.00016 0.00246 D4 0.00449 -0.02217 -0.00033 -0.00033 0.02381 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02884 0.06715 0.13199 0.16000 0.16000 Eigenvalues --- 0.20162 0.37061 0.44553 0.44553 0.44703 Eigenvalues --- 0.467241000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.88443418D-02 Quartic linear search produced a step of 0.00971. Iteration 1 RMS(Cart)= 0.00005256 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92510 0.00000 -0.00000 -0.00001 -0.00001 1.92510 R2 2.80261 0.00000 -0.00000 -0.00002 -0.00002 2.80259 R3 1.92500 -0.00000 -0.00000 -0.00001 -0.00001 1.92499 R4 1.92510 0.00000 -0.00000 -0.00001 -0.00001 1.92510 R5 1.92500 -0.00000 -0.00000 -0.00001 -0.00001 1.92499 A1 1.81877 -0.00000 0.00002 0.00001 0.00003 1.81880 A2 1.80125 -0.00002 0.00007 -0.00000 0.00007 1.80132 A3 1.82117 -0.00000 0.00003 0.00002 0.00005 1.82122 A4 1.81878 -0.00000 0.00002 0.00001 0.00003 1.81880 A5 1.82117 -0.00000 0.00003 0.00002 0.00005 1.82122 A6 1.80125 -0.00002 0.00007 -0.00000 0.00007 1.80132 D1 1.30899 0.00004 0.00000 0.00000 0.00000 1.30900 D2 -3.09034 0.00002 0.00009 0.00000 0.00010 -3.09024 D3 -3.09034 0.00002 0.00009 0.00000 0.00010 -3.09024 D4 -1.20649 0.00000 0.00019 0.00001 0.00020 -1.20629 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000095 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.248222D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0187 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4831 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0187 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0187 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0187 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.2081 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.2043 -DE/DX = 0.0 ! ! A3 A(3,2,5) 104.3454 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.2082 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.3454 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.2043 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 74.9998 -DE/DX = 0.0 ! ! D2 D(1,2,3,6) -177.0635 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) -177.0635 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -69.1268 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00244224 RMS(Int)= 0.00304342 Iteration 2 RMS(Cart)= 0.00001073 RMS(Int)= 0.00304340 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304340 Iteration 1 RMS(Cart)= 0.00111375 RMS(Int)= 0.00138866 Iteration 2 RMS(Cart)= 0.00050835 RMS(Int)= 0.00155149 Iteration 3 RMS(Cart)= 0.00023215 RMS(Int)= 0.00171578 Iteration 4 RMS(Cart)= 0.00010604 RMS(Int)= 0.00180428 Iteration 5 RMS(Cart)= 0.00004845 RMS(Int)= 0.00184705 Iteration 6 RMS(Cart)= 0.00002213 RMS(Int)= 0.00186704 Iteration 7 RMS(Cart)= 0.00001011 RMS(Int)= 0.00187626 Iteration 8 RMS(Cart)= 0.00000462 RMS(Int)= 0.00188049 Iteration 9 RMS(Cart)= 0.00000211 RMS(Int)= 0.00188243 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00188331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.034822 -0.524472 -0.040585 2 7 0 0.061192 0.061307 0.787324 3 7 0 1.493524 -0.061307 1.151854 4 1 0 1.973631 0.524471 0.470568 5 1 0 -0.425831 -0.476783 1.502121 6 1 0 1.579595 0.476783 2.012504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018719 0.000000 3 N 1.993056 1.483068 0.000000 4 H 2.322809 1.993058 1.018720 0.000000 5 H 1.592201 1.018660 1.994801 2.797147 0.000000 6 H 2.797146 1.994801 1.018659 1.592201 2.278489 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0228592 24.3735729 22.7578058 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9631234167 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000515 0.003128 -0.002015 Rot= 1.000000 -0.000206 -0.000000 0.000808 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908092556 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000050936 0.000275831 -0.000512501 2 7 -0.000267213 -0.000964770 -0.000068064 3 7 0.000267101 0.000964723 0.000068156 4 1 0.000200529 -0.000276379 -0.000474582 5 1 -0.000222205 0.000343639 0.000468967 6 1 -0.000029147 -0.000343044 0.000518024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964770 RMS 0.000439123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000643288 RMS 0.000347306 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 77 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45225 R2 0.00364 0.30195 R3 0.00274 0.00923 0.44639 R4 0.00673 0.00365 0.00273 0.45225 R5 0.00274 0.00922 0.00086 0.00273 0.44638 A1 -0.00497 0.04510 0.00187 -0.00498 0.00187 A2 0.00346 -0.03130 0.01078 0.00347 0.01078 A3 0.01118 0.05529 0.01205 0.01118 0.01205 A4 -0.00497 0.04510 0.00187 -0.00498 0.00187 A5 0.01118 0.05529 0.01205 0.01118 0.01205 A6 0.00346 -0.03130 0.01078 0.00347 0.01079 D1 -0.01164 -0.03388 -0.00550 -0.01164 -0.00550 D2 -0.00106 -0.00423 -0.00119 -0.00106 -0.00119 D3 -0.00106 -0.00423 -0.00118 -0.00107 -0.00118 D4 0.00952 0.02542 0.00313 0.00951 0.00313 A1 A2 A3 A4 A5 A1 0.16988 A2 -0.01535 0.12569 A3 -0.01129 -0.03691 0.17235 A4 0.00988 -0.01535 -0.01129 0.16988 A5 -0.01129 -0.03691 0.01235 -0.01129 0.17235 A6 -0.01534 -0.03431 -0.03691 -0.01534 -0.03692 D1 -0.00257 -0.00864 -0.02014 -0.00257 -0.02014 D2 0.00165 -0.00207 -0.00085 0.00165 -0.00085 D3 0.00166 -0.00207 -0.00086 0.00166 -0.00086 D4 0.00587 0.00449 0.01844 0.00587 0.01844 A6 D1 D2 D3 D4 A6 0.12568 D1 -0.00864 0.02578 D2 -0.00207 0.00065 0.00246 D3 -0.00207 0.00066 0.00016 0.00246 D4 0.00449 -0.02217 -0.00033 -0.00033 0.02381 ITU= 0 Eigenvalues --- 0.02892 0.06755 0.13182 0.16000 0.16000 Eigenvalues --- 0.20161 0.37044 0.44553 0.44553 0.44704 Eigenvalues --- 0.467251000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.14045763D-05 EMin= 2.89173147D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00511498 RMS(Int)= 0.00003082 Iteration 2 RMS(Cart)= 0.00002872 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000649 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92510 0.00025 0.00000 -0.00001 -0.00001 1.92509 R2 2.80259 0.00042 0.00000 -0.00008 -0.00008 2.80251 R3 1.92499 0.00025 0.00000 -0.00004 -0.00004 1.92495 R4 1.92510 0.00025 0.00000 -0.00001 -0.00001 1.92509 R5 1.92499 0.00025 0.00000 -0.00004 -0.00004 1.92495 A1 1.81650 0.00021 0.00000 0.00204 0.00204 1.81854 A2 1.79412 0.00043 0.00000 0.00738 0.00736 1.80148 A3 1.81893 0.00026 0.00000 0.00285 0.00285 1.82178 A4 1.81650 0.00021 0.00000 0.00204 0.00204 1.81854 A5 1.81893 0.00026 0.00000 0.00285 0.00285 1.82178 A6 1.79412 0.00043 0.00000 0.00738 0.00736 1.80148 D1 1.32645 -0.00061 0.00000 0.00000 0.00000 1.32645 D2 -3.08222 0.00002 0.00000 0.00970 0.00970 -3.07252 D3 -3.08222 0.00002 0.00000 0.00970 0.00970 -3.07252 D4 -1.20770 0.00064 0.00000 0.01939 0.01940 -1.18829 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.009169 0.001800 NO RMS Displacement 0.005117 0.001200 NO Predicted change in Energy=-1.071097D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.034581 -0.527672 -0.041894 2 7 0 0.061434 0.058684 0.785599 3 7 0 1.494135 -0.058684 1.150223 4 1 0 1.974046 0.527672 0.469304 5 1 0 -0.426990 -0.471931 1.504983 6 1 0 1.579245 0.471931 2.015571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018713 0.000000 3 N 1.994509 1.483023 0.000000 4 H 2.325867 1.994511 1.018714 0.000000 5 H 1.596846 1.018638 1.996835 2.799430 0.000000 6 H 2.799429 1.996836 1.018637 1.596846 2.275205 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0796213 24.3750964 22.7280826 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9551453865 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000541 -0.003378 -0.002113 Rot= 1.000000 0.000222 0.000000 -0.000873 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908103318 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000012950 -0.000046216 0.000033534 2 7 0.000015087 0.000052107 -0.000034590 3 7 0.000003249 -0.000052096 -0.000037418 4 1 -0.000004467 0.000045684 0.000035572 5 1 -0.000002019 0.000005281 0.000001091 6 1 0.000001100 -0.000004759 0.000001811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052107 RMS 0.000028987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057845 RMS 0.000020416 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 77 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.08D-05 DEPred=-1.07D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 8.4853D-01 7.9233D-02 Trust test= 1.00D+00 RLast= 2.64D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45227 R2 0.00367 0.30198 R3 0.00278 0.00929 0.44645 R4 0.00674 0.00367 0.00277 0.45227 R5 0.00277 0.00928 0.00092 0.00277 0.44644 A1 -0.00497 0.04510 0.00190 -0.00497 0.00190 A2 0.00351 -0.03124 0.01086 0.00351 0.01087 A3 0.01114 0.05522 0.01203 0.01114 0.01203 A4 -0.00497 0.04510 0.00190 -0.00497 0.00190 A5 0.01114 0.05522 0.01203 0.01115 0.01203 A6 0.00351 -0.03124 0.01087 0.00351 0.01087 D1 -0.01169 -0.03394 -0.00561 -0.01169 -0.00561 D2 -0.00109 -0.00428 -0.00122 -0.00109 -0.00122 D3 -0.00109 -0.00428 -0.00121 -0.00109 -0.00121 D4 0.00950 0.02538 0.00318 0.00950 0.00317 A1 A2 A3 A4 A5 A1 0.16987 A2 -0.01533 0.12579 A3 -0.01133 -0.03696 0.17225 A4 0.00987 -0.01533 -0.01133 0.16987 A5 -0.01134 -0.03697 0.01225 -0.01134 0.17225 A6 -0.01532 -0.03421 -0.03697 -0.01532 -0.03697 D1 -0.00258 -0.00875 -0.02004 -0.00258 -0.02004 D2 0.00162 -0.00213 -0.00088 0.00162 -0.00088 D3 0.00163 -0.00213 -0.00088 0.00163 -0.00088 D4 0.00584 0.00450 0.01828 0.00584 0.01828 A6 D1 D2 D3 D4 A6 0.12578 D1 -0.00875 0.02591 D2 -0.00213 0.00073 0.00246 D3 -0.00213 0.00073 0.00016 0.00246 D4 0.00450 -0.02214 -0.00041 -0.00041 0.02363 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02858 0.06712 0.13205 0.16000 0.16000 Eigenvalues --- 0.20163 0.37050 0.44553 0.44553 0.44707 Eigenvalues --- 0.467341000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.85816985D-02 Quartic linear search produced a step of 0.01014. Iteration 1 RMS(Cart)= 0.00005542 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92509 0.00000 -0.00000 -0.00001 -0.00001 1.92508 R2 2.80251 0.00000 -0.00000 -0.00002 -0.00002 2.80249 R3 1.92495 -0.00000 -0.00000 -0.00001 -0.00001 1.92494 R4 1.92509 0.00000 -0.00000 -0.00001 -0.00001 1.92508 R5 1.92495 -0.00000 -0.00000 -0.00001 -0.00001 1.92494 A1 1.81854 -0.00001 0.00002 0.00001 0.00003 1.81857 A2 1.80148 -0.00002 0.00007 -0.00000 0.00007 1.80155 A3 1.82178 -0.00000 0.00003 0.00002 0.00005 1.82183 A4 1.81854 -0.00001 0.00002 0.00001 0.00003 1.81857 A5 1.82178 -0.00000 0.00003 0.00002 0.00005 1.82183 A6 1.80148 -0.00002 0.00007 -0.00000 0.00007 1.80154 D1 1.32645 0.00006 0.00000 0.00000 0.00000 1.32645 D2 -3.07252 0.00003 0.00010 0.00000 0.00010 -3.07241 D3 -3.07252 0.00003 0.00010 0.00000 0.00010 -3.07241 D4 -1.18829 0.00000 0.00020 0.00001 0.00021 -1.18809 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000101 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.416844D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0187 -DE/DX = 0.0 ! ! R2 R(2,3) 1.483 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0186 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0187 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0186 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.1946 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.217 -DE/DX = 0.0 ! ! A3 A(3,2,5) 104.3803 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.1947 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.3804 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.2169 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 75.9998 -DE/DX = 0.0001 ! ! D2 D(1,2,3,6) -176.0422 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) -176.0422 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -68.0842 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00244471 RMS(Int)= 0.00304315 Iteration 2 RMS(Cart)= 0.00001068 RMS(Int)= 0.00304313 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304313 Iteration 1 RMS(Cart)= 0.00111467 RMS(Int)= 0.00138828 Iteration 2 RMS(Cart)= 0.00050868 RMS(Int)= 0.00155107 Iteration 3 RMS(Cart)= 0.00023226 RMS(Int)= 0.00171527 Iteration 4 RMS(Cart)= 0.00010607 RMS(Int)= 0.00180371 Iteration 5 RMS(Cart)= 0.00004845 RMS(Int)= 0.00184645 Iteration 6 RMS(Cart)= 0.00002213 RMS(Int)= 0.00186641 Iteration 7 RMS(Cart)= 0.00001011 RMS(Int)= 0.00187562 Iteration 8 RMS(Cart)= 0.00000462 RMS(Int)= 0.00187985 Iteration 9 RMS(Cart)= 0.00000211 RMS(Int)= 0.00188178 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00188267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.035434 -0.531564 -0.038790 2 7 0 0.062042 0.061099 0.784026 3 7 0 1.494353 -0.061098 1.148551 4 1 0 1.973311 0.531564 0.472438 5 1 0 -0.426028 -0.469528 1.503634 6 1 0 1.579045 0.469528 2.013927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018713 0.000000 3 N 1.992828 1.483012 0.000000 4 H 2.329517 1.992830 1.018713 0.000000 5 H 1.592320 1.018633 1.995185 2.796851 0.000000 6 H 2.796850 1.995186 1.018633 1.592320 2.272122 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0348289 24.3736162 22.7585462 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9637136775 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000523 0.003113 -0.002044 Rot= 1.000000 -0.000205 -0.000000 0.000804 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908094852 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000045682 0.000261179 -0.000505285 2 7 -0.000263530 -0.000951678 -0.000071757 3 7 0.000265631 0.000951631 0.000063123 4 1 0.000201664 -0.000261627 -0.000465736 5 1 -0.000222113 0.000346904 0.000465068 6 1 -0.000027334 -0.000346409 0.000514587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951678 RMS 0.000433563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641494 RMS 0.000344375 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 78 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45227 R2 0.00367 0.30198 R3 0.00278 0.00929 0.44645 R4 0.00674 0.00367 0.00277 0.45227 R5 0.00277 0.00928 0.00092 0.00277 0.44644 A1 -0.00497 0.04510 0.00190 -0.00497 0.00190 A2 0.00351 -0.03124 0.01086 0.00351 0.01087 A3 0.01114 0.05522 0.01203 0.01114 0.01203 A4 -0.00497 0.04510 0.00190 -0.00497 0.00190 A5 0.01114 0.05522 0.01203 0.01115 0.01203 A6 0.00351 -0.03124 0.01087 0.00351 0.01087 D1 -0.01169 -0.03394 -0.00561 -0.01169 -0.00561 D2 -0.00109 -0.00428 -0.00122 -0.00109 -0.00122 D3 -0.00109 -0.00428 -0.00121 -0.00109 -0.00121 D4 0.00950 0.02538 0.00318 0.00950 0.00317 A1 A2 A3 A4 A5 A1 0.16987 A2 -0.01533 0.12579 A3 -0.01133 -0.03696 0.17225 A4 0.00987 -0.01533 -0.01133 0.16987 A5 -0.01134 -0.03697 0.01225 -0.01134 0.17225 A6 -0.01532 -0.03421 -0.03697 -0.01532 -0.03697 D1 -0.00258 -0.00875 -0.02004 -0.00258 -0.02004 D2 0.00162 -0.00213 -0.00088 0.00162 -0.00088 D3 0.00163 -0.00213 -0.00088 0.00163 -0.00088 D4 0.00584 0.00450 0.01828 0.00584 0.01828 A6 D1 D2 D3 D4 A6 0.12578 D1 -0.00875 0.02591 D2 -0.00213 0.00073 0.00246 D3 -0.00213 0.00073 0.00016 0.00246 D4 0.00450 -0.02214 -0.00041 -0.00041 0.02363 ITU= 0 Eigenvalues --- 0.02865 0.06753 0.13188 0.16000 0.16000 Eigenvalues --- 0.20162 0.37033 0.44553 0.44553 0.44708 Eigenvalues --- 0.467351000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.15297703D-05 EMin= 2.86548386D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00514962 RMS(Int)= 0.00003133 Iteration 2 RMS(Cart)= 0.00002929 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000668 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92509 0.00025 0.00000 -0.00002 -0.00002 1.92507 R2 2.80249 0.00042 0.00000 -0.00011 -0.00011 2.80238 R3 1.92494 0.00025 0.00000 -0.00005 -0.00005 1.92489 R4 1.92509 0.00025 0.00000 -0.00002 -0.00002 1.92507 R5 1.92494 0.00025 0.00000 -0.00005 -0.00005 1.92489 A1 1.81626 0.00021 0.00000 0.00209 0.00208 1.81835 A2 1.79434 0.00042 0.00000 0.00741 0.00739 1.80174 A3 1.81955 0.00026 0.00000 0.00290 0.00290 1.82245 A4 1.81627 0.00021 0.00000 0.00209 0.00208 1.81835 A5 1.81955 0.00026 0.00000 0.00290 0.00290 1.82245 A6 1.79434 0.00042 0.00000 0.00741 0.00739 1.80174 D1 1.34390 -0.00059 0.00000 0.00000 0.00000 1.34390 D2 -3.06439 0.00002 0.00000 0.00977 0.00978 -3.05461 D3 -3.06439 0.00002 0.00000 0.00977 0.00977 -3.05461 D4 -1.18949 0.00064 0.00000 0.01954 0.01955 -1.16994 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.009286 0.001800 NO RMS Displacement 0.005152 0.001200 NO Predicted change in Energy=-1.077414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.035183 -0.534804 -0.040072 2 7 0 0.062285 0.058437 0.782316 3 7 0 1.494957 -0.058437 1.146933 4 1 0 1.973704 0.534803 0.471191 5 1 0 -0.427213 -0.464614 1.506450 6 1 0 1.578740 0.464614 2.016967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018704 0.000000 3 N 1.994301 1.482954 0.000000 4 H 2.332611 1.994303 1.018704 0.000000 5 H 1.596980 1.018607 1.997241 2.799106 0.000000 6 H 2.799106 1.997242 1.018607 1.596980 2.268907 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0952694 24.3751263 22.7289310 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9558577564 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000536 -0.003427 -0.002095 Rot= 1.000000 0.000225 0.000000 -0.000885 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908105681 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000016853 -0.000059701 0.000044316 2 7 0.000019526 0.000069845 -0.000045263 3 7 0.000004465 -0.000069832 -0.000048956 4 1 -0.000006236 0.000059283 0.000046919 5 1 -0.000002148 0.000005456 0.000001086 6 1 0.000001246 -0.000005051 0.000001898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069845 RMS 0.000038177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075844 RMS 0.000026683 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 78 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.08D-05 DEPred=-1.08D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 8.4853D-01 7.9829D-02 Trust test= 1.01D+00 RLast= 2.66D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45229 R2 0.00369 0.30201 R3 0.00282 0.00935 0.44651 R4 0.00676 0.00369 0.00281 0.45229 R5 0.00281 0.00935 0.00098 0.00281 0.44651 A1 -0.00496 0.04511 0.00192 -0.00497 0.00192 A2 0.00355 -0.03117 0.01095 0.00356 0.01095 A3 0.01110 0.05514 0.01202 0.01110 0.01202 A4 -0.00496 0.04511 0.00192 -0.00497 0.00192 A5 0.01110 0.05514 0.01202 0.01111 0.01202 A6 0.00355 -0.03117 0.01095 0.00356 0.01096 D1 -0.01174 -0.03401 -0.00572 -0.01174 -0.00571 D2 -0.00112 -0.00433 -0.00125 -0.00112 -0.00125 D3 -0.00112 -0.00433 -0.00125 -0.00112 -0.00125 D4 0.00949 0.02535 0.00322 0.00949 0.00322 A1 A2 A3 A4 A5 A1 0.16987 A2 -0.01530 0.12590 A3 -0.01138 -0.03702 0.17214 A4 0.00987 -0.01531 -0.01138 0.16987 A5 -0.01138 -0.03702 0.01214 -0.01138 0.17214 A6 -0.01530 -0.03411 -0.03703 -0.01530 -0.03703 D1 -0.00260 -0.00887 -0.01993 -0.00260 -0.01993 D2 0.00160 -0.00218 -0.00091 0.00160 -0.00091 D3 0.00161 -0.00218 -0.00091 0.00161 -0.00091 D4 0.00580 0.00451 0.01811 0.00580 0.01811 A6 D1 D2 D3 D4 A6 0.12589 D1 -0.00887 0.02604 D2 -0.00218 0.00081 0.00247 D3 -0.00218 0.00081 0.00017 0.00247 D4 0.00452 -0.02211 -0.00048 -0.00048 0.02345 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02831 0.06709 0.13210 0.16000 0.16000 Eigenvalues --- 0.20164 0.37039 0.44553 0.44553 0.44711 Eigenvalues --- 0.467431000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.83084401D-02 Quartic linear search produced a step of 0.01060. Iteration 1 RMS(Cart)= 0.00005842 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92507 0.00000 -0.00000 -0.00001 -0.00001 1.92507 R2 2.80238 0.00000 -0.00000 -0.00002 -0.00003 2.80235 R3 1.92489 -0.00000 -0.00000 -0.00001 -0.00001 1.92488 R4 1.92507 0.00000 -0.00000 -0.00001 -0.00001 1.92507 R5 1.92489 -0.00000 -0.00000 -0.00001 -0.00001 1.92488 A1 1.81835 -0.00001 0.00002 0.00001 0.00003 1.81837 A2 1.80174 -0.00003 0.00008 -0.00001 0.00007 1.80181 A3 1.82245 -0.00000 0.00003 0.00002 0.00005 1.82250 A4 1.81835 -0.00001 0.00002 0.00001 0.00003 1.81838 A5 1.82245 -0.00000 0.00003 0.00002 0.00005 1.82250 A6 1.80174 -0.00003 0.00008 -0.00001 0.00007 1.80181 D1 1.34390 0.00008 0.00000 0.00000 0.00000 1.34390 D2 -3.05461 0.00004 0.00010 0.00001 0.00011 -3.05450 D3 -3.05461 0.00004 0.00010 0.00001 0.00011 -3.05450 D4 -1.16994 -0.00000 0.00021 0.00001 0.00022 -1.16973 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.601304D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0187 -DE/DX = 0.0 ! ! R2 R(2,3) 1.483 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0186 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0187 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0186 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.1835 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.232 -DE/DX = 0.0 ! ! A3 A(3,2,5) 104.4184 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.1837 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.4186 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.2319 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 76.9998 -DE/DX = 0.0001 ! ! D2 D(1,2,3,6) -175.0164 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) -175.0165 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -67.0328 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00244727 RMS(Int)= 0.00304282 Iteration 2 RMS(Cart)= 0.00001063 RMS(Int)= 0.00304280 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304280 Iteration 1 RMS(Cart)= 0.00111558 RMS(Int)= 0.00138782 Iteration 2 RMS(Cart)= 0.00050898 RMS(Int)= 0.00155054 Iteration 3 RMS(Cart)= 0.00023234 RMS(Int)= 0.00171465 Iteration 4 RMS(Cart)= 0.00010609 RMS(Int)= 0.00180301 Iteration 5 RMS(Cart)= 0.00004845 RMS(Int)= 0.00184570 Iteration 6 RMS(Cart)= 0.00002212 RMS(Int)= 0.00186564 Iteration 7 RMS(Cart)= 0.00001010 RMS(Int)= 0.00187483 Iteration 8 RMS(Cart)= 0.00000461 RMS(Int)= 0.00187905 Iteration 9 RMS(Cart)= 0.00000211 RMS(Int)= 0.00188098 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00188186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.036051 -0.538669 -0.036932 2 7 0 0.062898 0.060840 0.780720 3 7 0 1.495182 -0.060839 1.145237 4 1 0 1.972965 0.538669 0.474364 5 1 0 -0.426220 -0.462222 1.505095 6 1 0 1.578515 0.462222 2.015302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018703 0.000000 3 N 1.992616 1.482942 0.000000 4 H 2.336284 1.992619 1.018704 0.000000 5 H 1.592459 1.018602 1.995593 2.796476 0.000000 6 H 2.796475 1.995594 1.018602 1.592459 2.265805 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0500262 24.3736105 22.7595139 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9644495273 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000530 0.003097 -0.002073 Rot= 1.000000 -0.000204 -0.000000 0.000800 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908097752 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040164 0.000245892 -0.000497249 2 7 -0.000259693 -0.000937677 -0.000076167 3 7 0.000264372 0.000937632 0.000057380 4 1 0.000202631 -0.000246225 -0.000456038 5 1 -0.000222060 0.000350071 0.000461028 6 1 -0.000025413 -0.000349693 0.000511047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937677 RMS 0.000427676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000639527 RMS 0.000341278 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 79 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45229 R2 0.00369 0.30201 R3 0.00282 0.00935 0.44651 R4 0.00676 0.00369 0.00281 0.45229 R5 0.00281 0.00935 0.00098 0.00281 0.44651 A1 -0.00496 0.04511 0.00192 -0.00497 0.00192 A2 0.00355 -0.03117 0.01095 0.00356 0.01095 A3 0.01110 0.05514 0.01202 0.01110 0.01202 A4 -0.00496 0.04511 0.00192 -0.00497 0.00192 A5 0.01110 0.05514 0.01202 0.01111 0.01202 A6 0.00355 -0.03117 0.01095 0.00356 0.01096 D1 -0.01174 -0.03401 -0.00572 -0.01174 -0.00571 D2 -0.00112 -0.00433 -0.00125 -0.00112 -0.00125 D3 -0.00112 -0.00433 -0.00125 -0.00112 -0.00125 D4 0.00949 0.02535 0.00322 0.00949 0.00322 A1 A2 A3 A4 A5 A1 0.16987 A2 -0.01530 0.12590 A3 -0.01138 -0.03702 0.17214 A4 0.00987 -0.01531 -0.01138 0.16987 A5 -0.01138 -0.03702 0.01214 -0.01138 0.17214 A6 -0.01530 -0.03411 -0.03703 -0.01530 -0.03703 D1 -0.00260 -0.00887 -0.01993 -0.00260 -0.01993 D2 0.00160 -0.00218 -0.00091 0.00160 -0.00091 D3 0.00161 -0.00218 -0.00091 0.00161 -0.00091 D4 0.00580 0.00451 0.01811 0.00580 0.01811 A6 D1 D2 D3 D4 A6 0.12589 D1 -0.00887 0.02604 D2 -0.00218 0.00081 0.00247 D3 -0.00218 0.00081 0.00017 0.00247 D4 0.00452 -0.02211 -0.00048 -0.00048 0.02345 ITU= 0 Eigenvalues --- 0.02838 0.06749 0.13193 0.16000 0.16000 Eigenvalues --- 0.20163 0.37022 0.44553 0.44553 0.44712 Eigenvalues --- 0.467441000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.16569193D-05 EMin= 2.83817541D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00518596 RMS(Int)= 0.00003187 Iteration 2 RMS(Cart)= 0.00002989 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92507 0.00025 0.00000 -0.00002 -0.00002 1.92505 R2 2.80235 0.00043 0.00000 -0.00013 -0.00013 2.80222 R3 1.92488 0.00025 0.00000 -0.00006 -0.00006 1.92482 R4 1.92507 0.00025 0.00000 -0.00002 -0.00002 1.92505 R5 1.92488 0.00025 0.00000 -0.00006 -0.00006 1.92482 A1 1.81607 0.00022 0.00000 0.00213 0.00213 1.81819 A2 1.79461 0.00041 0.00000 0.00745 0.00743 1.80204 A3 1.82022 0.00026 0.00000 0.00296 0.00295 1.82317 A4 1.81607 0.00022 0.00000 0.00213 0.00213 1.81820 A5 1.82022 0.00026 0.00000 0.00296 0.00295 1.82317 A6 1.79461 0.00041 0.00000 0.00745 0.00743 1.80204 D1 1.36135 -0.00058 0.00000 0.00000 -0.00000 1.36135 D2 -3.04648 0.00003 0.00000 0.00985 0.00985 -3.03663 D3 -3.04648 0.00003 0.00000 0.00985 0.00985 -3.03663 D4 -1.17113 0.00064 0.00000 0.01969 0.01970 -1.15143 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.009407 0.001800 NO RMS Displacement 0.005189 0.001200 NO Predicted change in Energy=-1.083834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.035789 -0.541949 -0.038188 2 7 0 0.063141 0.058139 0.779026 3 7 0 1.495777 -0.058138 1.143633 4 1 0 1.973335 0.541948 0.473136 5 1 0 -0.427434 -0.457245 1.507864 6 1 0 1.578258 0.457244 2.018315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018691 0.000000 3 N 1.994108 1.482870 0.000000 4 H 2.339415 1.994111 1.018691 0.000000 5 H 1.597134 1.018573 1.997672 2.798703 0.000000 6 H 2.798703 1.997674 1.018573 1.597134 2.262665 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1142659 24.3751024 22.7300139 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9567193869 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000532 -0.003476 -0.002077 Rot= 1.000000 0.000229 0.000000 -0.000898 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908108649 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000021025 -0.000073817 0.000055976 2 7 0.000024258 0.000088429 -0.000056815 3 7 0.000005842 -0.000088417 -0.000061407 4 1 -0.000008192 0.000073528 0.000059171 5 1 -0.000002281 0.000005633 0.000001086 6 1 0.000001398 -0.000005357 0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088429 RMS 0.000047918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094949 RMS 0.000033346 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 79 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.09D-05 DEPred=-1.08D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 8.4853D-01 8.0449D-02 Trust test= 1.01D+00 RLast= 2.68D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45230 R2 0.00372 0.30206 R3 0.00286 0.00942 0.44658 R4 0.00678 0.00372 0.00285 0.45230 R5 0.00285 0.00941 0.00105 0.00285 0.44657 A1 -0.00496 0.04512 0.00195 -0.00496 0.00195 A2 0.00360 -0.03110 0.01103 0.00360 0.01104 A3 0.01106 0.05507 0.01200 0.01106 0.01200 A4 -0.00495 0.04512 0.00195 -0.00496 0.00195 A5 0.01106 0.05507 0.01200 0.01106 0.01200 A6 0.00360 -0.03110 0.01104 0.00360 0.01104 D1 -0.01179 -0.03408 -0.00583 -0.01179 -0.00582 D2 -0.00115 -0.00438 -0.00128 -0.00115 -0.00128 D3 -0.00115 -0.00438 -0.00128 -0.00115 -0.00128 D4 0.00948 0.02532 0.00327 0.00948 0.00326 A1 A2 A3 A4 A5 A1 0.16987 A2 -0.01528 0.12600 A3 -0.01143 -0.03708 0.17202 A4 0.00987 -0.01528 -0.01143 0.16987 A5 -0.01143 -0.03709 0.01203 -0.01143 0.17203 A6 -0.01527 -0.03400 -0.03709 -0.01527 -0.03709 D1 -0.00262 -0.00900 -0.01982 -0.00262 -0.01982 D2 0.00157 -0.00224 -0.00094 0.00157 -0.00094 D3 0.00158 -0.00224 -0.00094 0.00158 -0.00094 D4 0.00577 0.00453 0.01794 0.00577 0.01794 A6 D1 D2 D3 D4 A6 0.12599 D1 -0.00900 0.02617 D2 -0.00223 0.00089 0.00247 D3 -0.00224 0.00089 0.00017 0.00247 D4 0.00453 -0.02208 -0.00055 -0.00056 0.02327 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02802 0.06705 0.13216 0.16000 0.16000 Eigenvalues --- 0.20166 0.37028 0.44553 0.44553 0.44715 Eigenvalues --- 0.467531000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.80243914D-02 Quartic linear search produced a step of 0.01107. Iteration 1 RMS(Cart)= 0.00006159 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92505 0.00000 -0.00000 -0.00001 -0.00001 1.92504 R2 2.80222 0.00000 -0.00000 -0.00003 -0.00003 2.80219 R3 1.92482 -0.00000 -0.00000 -0.00001 -0.00001 1.92481 R4 1.92505 0.00000 -0.00000 -0.00001 -0.00001 1.92504 R5 1.92482 -0.00000 -0.00000 -0.00001 -0.00001 1.92481 A1 1.81819 -0.00001 0.00002 0.00001 0.00003 1.81823 A2 1.80204 -0.00004 0.00008 -0.00001 0.00008 1.80212 A3 1.82317 -0.00001 0.00003 0.00002 0.00006 1.82322 A4 1.81820 -0.00001 0.00002 0.00001 0.00003 1.81823 A5 1.82317 -0.00001 0.00003 0.00002 0.00006 1.82323 A6 1.80204 -0.00004 0.00008 -0.00001 0.00008 1.80212 D1 1.36135 0.00009 -0.00000 0.00000 0.00000 1.36136 D2 -3.03663 0.00005 0.00011 0.00001 0.00012 -3.03652 D3 -3.03663 0.00005 0.00011 0.00001 0.00012 -3.03652 D4 -1.15143 -0.00000 0.00022 0.00001 0.00023 -1.15120 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000113 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-1.804067D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0187 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4829 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0186 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0187 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0186 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.1749 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.2493 -DE/DX = 0.0 ! ! A3 A(3,2,5) 104.4597 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.1751 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.4599 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.2493 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 77.9998 -DE/DX = 0.0001 ! ! D2 D(1,2,3,6) -173.9861 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) -173.9862 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -65.9721 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00244992 RMS(Int)= 0.00304242 Iteration 2 RMS(Cart)= 0.00001059 RMS(Int)= 0.00304240 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304240 Iteration 1 RMS(Cart)= 0.00111647 RMS(Int)= 0.00138726 Iteration 2 RMS(Cart)= 0.00050925 RMS(Int)= 0.00154991 Iteration 3 RMS(Cart)= 0.00023241 RMS(Int)= 0.00171389 Iteration 4 RMS(Cart)= 0.00010609 RMS(Int)= 0.00180217 Iteration 5 RMS(Cart)= 0.00004843 RMS(Int)= 0.00184480 Iteration 6 RMS(Cart)= 0.00002211 RMS(Int)= 0.00186470 Iteration 7 RMS(Cart)= 0.00001010 RMS(Int)= 0.00187388 Iteration 8 RMS(Cart)= 0.00000461 RMS(Int)= 0.00187809 Iteration 9 RMS(Cart)= 0.00000210 RMS(Int)= 0.00188002 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00188090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.036670 -0.545787 -0.035012 2 7 0 0.063759 0.060530 0.777405 3 7 0 1.496009 -0.060529 1.141915 4 1 0 1.972591 0.545787 0.476346 5 1 0 -0.426409 -0.454865 1.506503 6 1 0 1.578009 0.454865 2.016629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018690 0.000000 3 N 1.992421 1.482857 0.000000 4 H 2.343107 1.992423 1.018690 0.000000 5 H 1.592618 1.018567 1.996026 2.796020 0.000000 6 H 2.796020 1.996028 1.018567 1.592618 2.259542 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0685187 24.3735621 22.7607150 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9653362296 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000538 0.003081 -0.002102 Rot= 1.000000 -0.000203 -0.000000 0.000796 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908101295 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000034343 0.000229832 -0.000488258 2 7 -0.000255656 -0.000922577 -0.000081428 3 7 0.000263349 0.000922535 0.000050784 4 1 0.000203400 -0.000230039 -0.000445346 5 1 -0.000222050 0.000353135 0.000456846 6 1 -0.000023387 -0.000352886 0.000507402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922577 RMS 0.000421401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000637368 RMS 0.000337985 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 80 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45230 R2 0.00372 0.30206 R3 0.00286 0.00942 0.44658 R4 0.00678 0.00372 0.00285 0.45230 R5 0.00285 0.00941 0.00105 0.00285 0.44657 A1 -0.00496 0.04512 0.00195 -0.00496 0.00195 A2 0.00360 -0.03110 0.01103 0.00360 0.01104 A3 0.01106 0.05507 0.01200 0.01106 0.01200 A4 -0.00495 0.04512 0.00195 -0.00496 0.00195 A5 0.01106 0.05507 0.01200 0.01106 0.01200 A6 0.00360 -0.03110 0.01104 0.00360 0.01104 D1 -0.01179 -0.03408 -0.00583 -0.01179 -0.00582 D2 -0.00115 -0.00438 -0.00128 -0.00115 -0.00128 D3 -0.00115 -0.00438 -0.00128 -0.00115 -0.00128 D4 0.00948 0.02532 0.00327 0.00948 0.00326 A1 A2 A3 A4 A5 A1 0.16987 A2 -0.01528 0.12600 A3 -0.01143 -0.03708 0.17202 A4 0.00987 -0.01528 -0.01143 0.16987 A5 -0.01143 -0.03709 0.01203 -0.01143 0.17203 A6 -0.01527 -0.03400 -0.03709 -0.01527 -0.03709 D1 -0.00262 -0.00900 -0.01982 -0.00262 -0.01982 D2 0.00157 -0.00224 -0.00094 0.00157 -0.00094 D3 0.00158 -0.00224 -0.00094 0.00158 -0.00094 D4 0.00577 0.00453 0.01794 0.00577 0.01794 A6 D1 D2 D3 D4 A6 0.12599 D1 -0.00900 0.02617 D2 -0.00223 0.00089 0.00247 D3 -0.00224 0.00089 0.00017 0.00247 D4 0.00453 -0.02208 -0.00055 -0.00056 0.02327 ITU= 0 Eigenvalues --- 0.02810 0.06746 0.13199 0.16000 0.16000 Eigenvalues --- 0.20165 0.37012 0.44553 0.44553 0.44716 Eigenvalues --- 0.467541000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.17860835D-05 EMin= 2.80978849D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00522411 RMS(Int)= 0.00003243 Iteration 2 RMS(Cart)= 0.00003052 RMS(Int)= 0.00000709 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000709 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92504 0.00025 0.00000 -0.00003 -0.00003 1.92501 R2 2.80219 0.00043 0.00000 -0.00016 -0.00016 2.80203 R3 1.92481 0.00026 0.00000 -0.00006 -0.00006 1.92475 R4 1.92505 0.00025 0.00000 -0.00003 -0.00003 1.92502 R5 1.92481 0.00026 0.00000 -0.00006 -0.00006 1.92475 A1 1.81592 0.00022 0.00000 0.00218 0.00217 1.81809 A2 1.79492 0.00040 0.00000 0.00748 0.00746 1.80239 A3 1.82094 0.00026 0.00000 0.00301 0.00300 1.82395 A4 1.81592 0.00022 0.00000 0.00218 0.00217 1.81809 A5 1.82094 0.00026 0.00000 0.00301 0.00301 1.82395 A6 1.79492 0.00040 0.00000 0.00748 0.00746 1.80239 D1 1.37881 -0.00056 0.00000 0.00000 -0.00000 1.37881 D2 -3.02850 0.00004 0.00000 0.00993 0.00993 -3.01856 D3 -3.02850 0.00004 0.00000 0.00992 0.00993 -3.01857 D4 -1.15261 0.00064 0.00000 0.01985 0.01986 -1.13275 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.009530 0.001800 NO RMS Displacement 0.005227 0.001200 NO Predicted change in Energy=-1.090361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.036395 -0.549109 -0.036240 2 7 0 0.064003 0.057789 0.775728 3 7 0 1.496596 -0.057787 1.140325 4 1 0 1.972936 0.549108 0.475136 5 1 0 -0.427655 -0.449822 1.509223 6 1 0 1.577803 0.449822 2.019614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018674 0.000000 3 N 1.993931 1.482771 0.000000 4 H 2.346273 1.993935 1.018674 0.000000 5 H 1.597310 1.018534 1.998129 2.798220 0.000000 6 H 2.798220 1.998132 1.018534 1.597310 2.256484 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1366817 24.3750314 22.7313385 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9577360379 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000527 -0.003527 -0.002057 Rot= 1.000000 0.000232 0.000000 -0.000911 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908112261 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000025509 -0.000088702 0.000068655 2 7 0.000029331 0.000108039 -0.000069389 3 7 0.000007408 -0.000108029 -0.000074919 4 1 -0.000010364 0.000088551 0.000072471 5 1 -0.000002419 0.000005814 0.000001093 6 1 0.000001553 -0.000005673 0.000002089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108039 RMS 0.000058309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115368 RMS 0.000040471 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 80 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.10D-05 DEPred=-1.09D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 8.4853D-01 8.1094D-02 Trust test= 1.01D+00 RLast= 2.70D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45232 R2 0.00375 0.30211 R3 0.00290 0.00949 0.44664 R4 0.00680 0.00375 0.00289 0.45232 R5 0.00290 0.00948 0.00111 0.00289 0.44663 A1 -0.00495 0.04513 0.00198 -0.00495 0.00198 A2 0.00364 -0.03102 0.01112 0.00365 0.01112 A3 0.01101 0.05499 0.01198 0.01102 0.01198 A4 -0.00495 0.04513 0.00198 -0.00495 0.00198 A5 0.01102 0.05499 0.01198 0.01102 0.01198 A6 0.00364 -0.03102 0.01113 0.00365 0.01113 D1 -0.01183 -0.03416 -0.00594 -0.01184 -0.00593 D2 -0.00118 -0.00443 -0.00131 -0.00118 -0.00131 D3 -0.00119 -0.00443 -0.00131 -0.00119 -0.00131 D4 0.00946 0.02530 0.00331 0.00946 0.00331 A1 A2 A3 A4 A5 A1 0.16986 A2 -0.01525 0.12611 A3 -0.01148 -0.03714 0.17191 A4 0.00986 -0.01525 -0.01148 0.16986 A5 -0.01148 -0.03715 0.01191 -0.01148 0.17191 A6 -0.01524 -0.03390 -0.03715 -0.01525 -0.03716 D1 -0.00264 -0.00912 -0.01970 -0.00264 -0.01970 D2 0.00154 -0.00229 -0.00097 0.00154 -0.00097 D3 0.00155 -0.00229 -0.00097 0.00155 -0.00097 D4 0.00573 0.00454 0.01776 0.00573 0.01776 A6 D1 D2 D3 D4 A6 0.12610 D1 -0.00912 0.02630 D2 -0.00229 0.00098 0.00247 D3 -0.00229 0.00098 0.00017 0.00247 D4 0.00454 -0.02204 -0.00063 -0.00063 0.02308 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02773 0.06700 0.13222 0.16000 0.16000 Eigenvalues --- 0.20168 0.37018 0.44553 0.44553 0.44719 Eigenvalues --- 0.467621000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.77293223D-02 Quartic linear search produced a step of 0.01156. Iteration 1 RMS(Cart)= 0.00006494 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92501 0.00000 -0.00000 -0.00001 -0.00001 1.92501 R2 2.80203 0.00000 -0.00000 -0.00003 -0.00003 2.80200 R3 1.92475 -0.00000 -0.00000 -0.00001 -0.00001 1.92474 R4 1.92502 0.00000 -0.00000 -0.00001 -0.00001 1.92501 R5 1.92475 -0.00000 -0.00000 -0.00001 -0.00001 1.92474 A1 1.81809 -0.00001 0.00003 0.00001 0.00003 1.81812 A2 1.80239 -0.00005 0.00009 -0.00001 0.00008 1.80247 A3 1.82395 -0.00001 0.00003 0.00003 0.00006 1.82401 A4 1.81809 -0.00001 0.00003 0.00001 0.00003 1.81812 A5 1.82395 -0.00001 0.00003 0.00003 0.00006 1.82401 A6 1.80239 -0.00005 0.00009 -0.00001 0.00008 1.80247 D1 1.37881 0.00012 -0.00000 0.00000 0.00000 1.37881 D2 -3.01856 0.00006 0.00011 0.00001 0.00012 -3.01844 D3 -3.01857 0.00006 0.00011 0.00001 0.00012 -3.01845 D4 -1.13275 -0.00000 0.00023 0.00001 0.00024 -1.13251 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000120 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-2.028041D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0187 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4828 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0185 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0187 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0185 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.1687 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.2691 -DE/DX = 0.0 ! ! A3 A(3,2,5) 104.5044 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.1689 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.5046 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.2692 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 78.9998 -DE/DX = 0.0001 ! ! D2 D(1,2,3,6) -172.951 -DE/DX = 0.0001 ! ! D3 D(5,2,3,4) -172.9511 -DE/DX = 0.0001 ! ! D4 D(5,2,3,6) -64.9019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00245266 RMS(Int)= 0.00304195 Iteration 2 RMS(Cart)= 0.00001054 RMS(Int)= 0.00304193 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304193 Iteration 1 RMS(Cart)= 0.00111736 RMS(Int)= 0.00138660 Iteration 2 RMS(Cart)= 0.00050949 RMS(Int)= 0.00154918 Iteration 3 RMS(Cart)= 0.00023244 RMS(Int)= 0.00171301 Iteration 4 RMS(Cart)= 0.00010607 RMS(Int)= 0.00180118 Iteration 5 RMS(Cart)= 0.00004841 RMS(Int)= 0.00184374 Iteration 6 RMS(Cart)= 0.00002210 RMS(Int)= 0.00186361 Iteration 7 RMS(Cart)= 0.00001009 RMS(Int)= 0.00187277 Iteration 8 RMS(Cart)= 0.00000460 RMS(Int)= 0.00187697 Iteration 9 RMS(Cart)= 0.00000210 RMS(Int)= 0.00187889 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00187976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.037289 -0.552920 -0.033029 2 7 0 0.064625 0.060167 0.774085 3 7 0 1.496836 -0.060166 1.138584 4 1 0 1.972187 0.552919 0.478383 5 1 0 -0.426599 -0.447454 1.507856 6 1 0 1.577529 0.447454 2.017908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018673 0.000000 3 N 1.992240 1.482756 0.000000 4 H 2.349982 1.992244 1.018673 0.000000 5 H 1.592800 1.018529 1.996485 2.795484 0.000000 6 H 2.795483 1.996488 1.018529 1.592801 2.253340 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0903770 24.3734778 22.7621566 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9663795619 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000545 0.003064 -0.002131 Rot= 1.000000 -0.000201 -0.000000 0.000792 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908105527 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000028176 0.000212859 -0.000478166 2 7 -0.000251367 -0.000906189 -0.000087685 3 7 0.000262589 0.000906150 0.000043185 4 1 0.000203939 -0.000212937 -0.000433509 5 1 -0.000222081 0.000356097 0.000452524 6 1 -0.000021256 -0.000355980 0.000503650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906189 RMS 0.000414684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634994 RMS 0.000334470 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 81 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45232 R2 0.00375 0.30211 R3 0.00290 0.00949 0.44664 R4 0.00680 0.00375 0.00289 0.45232 R5 0.00290 0.00948 0.00111 0.00289 0.44663 A1 -0.00495 0.04513 0.00198 -0.00495 0.00198 A2 0.00364 -0.03102 0.01112 0.00365 0.01112 A3 0.01101 0.05499 0.01198 0.01102 0.01198 A4 -0.00495 0.04513 0.00198 -0.00495 0.00198 A5 0.01102 0.05499 0.01198 0.01102 0.01198 A6 0.00364 -0.03102 0.01113 0.00365 0.01113 D1 -0.01183 -0.03416 -0.00594 -0.01184 -0.00593 D2 -0.00118 -0.00443 -0.00131 -0.00118 -0.00131 D3 -0.00119 -0.00443 -0.00131 -0.00119 -0.00131 D4 0.00946 0.02530 0.00331 0.00946 0.00331 A1 A2 A3 A4 A5 A1 0.16986 A2 -0.01525 0.12611 A3 -0.01148 -0.03714 0.17191 A4 0.00986 -0.01525 -0.01148 0.16986 A5 -0.01148 -0.03715 0.01191 -0.01148 0.17191 A6 -0.01524 -0.03390 -0.03715 -0.01525 -0.03716 D1 -0.00264 -0.00912 -0.01970 -0.00264 -0.01970 D2 0.00154 -0.00229 -0.00097 0.00154 -0.00097 D3 0.00155 -0.00229 -0.00097 0.00155 -0.00097 D4 0.00573 0.00454 0.01776 0.00573 0.01776 A6 D1 D2 D3 D4 A6 0.12610 D1 -0.00912 0.02630 D2 -0.00229 0.00098 0.00247 D3 -0.00229 0.00098 0.00017 0.00247 D4 0.00454 -0.02204 -0.00063 -0.00063 0.02308 ITU= 0 Eigenvalues --- 0.02780 0.06741 0.13205 0.16000 0.16000 Eigenvalues --- 0.20167 0.37002 0.44553 0.44553 0.44720 Eigenvalues --- 0.467641000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.19173565D-05 EMin= 2.78029997D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00526417 RMS(Int)= 0.00003302 Iteration 2 RMS(Cart)= 0.00003118 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000732 Iteration 1 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92501 0.00025 0.00000 -0.00004 -0.00004 1.92498 R2 2.80200 0.00043 0.00000 -0.00019 -0.00019 2.80181 R3 1.92474 0.00026 0.00000 -0.00007 -0.00007 1.92467 R4 1.92501 0.00025 0.00000 -0.00004 -0.00004 1.92498 R5 1.92474 0.00026 0.00000 -0.00007 -0.00007 1.92467 A1 1.81581 0.00022 0.00000 0.00222 0.00222 1.81802 A2 1.79528 0.00039 0.00000 0.00752 0.00750 1.80278 A3 1.82172 0.00026 0.00000 0.00307 0.00306 1.82479 A4 1.81581 0.00022 0.00000 0.00222 0.00222 1.81803 A5 1.82173 0.00026 0.00000 0.00307 0.00306 1.82479 A6 1.79528 0.00039 0.00000 0.00752 0.00750 1.80278 D1 1.39626 -0.00054 0.00000 0.00000 0.00000 1.39626 D2 -3.01042 0.00005 0.00000 0.01001 0.01002 -3.00041 D3 -3.01043 0.00005 0.00000 0.01001 0.01001 -3.00041 D4 -1.13393 0.00063 0.00000 0.02002 0.02003 -1.11390 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.009658 0.001800 NO RMS Displacement 0.005267 0.001200 NO Predicted change in Energy=-1.097045D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.037000 -0.556284 -0.034228 2 7 0 0.064871 0.057385 0.772424 3 7 0 1.497413 -0.057383 1.137008 4 1 0 1.972506 0.556283 0.477192 5 1 0 -0.427879 -0.442344 1.510525 6 1 0 1.577377 0.442343 2.020865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018653 0.000000 3 N 1.993770 1.482656 0.000000 4 H 2.353182 1.993773 1.018654 0.000000 5 H 1.597507 1.018491 1.998614 2.797656 0.000000 6 H 2.797655 1.998617 1.018491 1.597508 2.250371 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1625858 24.3749209 22.7329163 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9589149790 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000522 -0.003578 -0.002038 Rot= 1.000000 0.000235 0.000000 -0.000924 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908116564 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000030342 -0.000104465 0.000082450 2 7 0.000034765 0.000128746 -0.000083137 3 7 0.000009216 -0.000128742 -0.000089633 4 1 -0.000012761 0.000104451 0.000086921 5 1 -0.000002587 0.000006040 0.000001153 6 1 0.000001709 -0.000006031 0.000002247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128746 RMS 0.000069417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137245 RMS 0.000048108 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 81 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.10D-05 DEPred=-1.10D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 8.4853D-01 8.1766D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45234 R2 0.00378 0.30217 R3 0.00294 0.00956 0.44671 R4 0.00681 0.00378 0.00294 0.45234 R5 0.00294 0.00956 0.00118 0.00293 0.44670 A1 -0.00494 0.04515 0.00201 -0.00494 0.00201 A2 0.00369 -0.03093 0.01121 0.00369 0.01121 A3 0.01097 0.05491 0.01195 0.01097 0.01196 A4 -0.00494 0.04515 0.00201 -0.00494 0.00201 A5 0.01097 0.05491 0.01195 0.01097 0.01196 A6 0.00369 -0.03093 0.01121 0.00369 0.01122 D1 -0.01188 -0.03426 -0.00605 -0.01188 -0.00605 D2 -0.00122 -0.00449 -0.00135 -0.00122 -0.00135 D3 -0.00122 -0.00449 -0.00135 -0.00122 -0.00135 D4 0.00945 0.02528 0.00336 0.00945 0.00335 A1 A2 A3 A4 A5 A1 0.16987 A2 -0.01522 0.12622 A3 -0.01153 -0.03721 0.17178 A4 0.00987 -0.01523 -0.01153 0.16987 A5 -0.01154 -0.03722 0.01178 -0.01154 0.17179 A6 -0.01522 -0.03379 -0.03722 -0.01522 -0.03722 D1 -0.00266 -0.00925 -0.01957 -0.00266 -0.01957 D2 0.00151 -0.00235 -0.00100 0.00151 -0.00100 D3 0.00152 -0.00235 -0.00100 0.00152 -0.00100 D4 0.00569 0.00455 0.01757 0.00570 0.01757 A6 D1 D2 D3 D4 A6 0.12621 D1 -0.00925 0.02644 D2 -0.00235 0.00107 0.00248 D3 -0.00235 0.00107 0.00018 0.00248 D4 0.00455 -0.02201 -0.00071 -0.00071 0.02289 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02742 0.06695 0.13229 0.16000 0.16000 Eigenvalues --- 0.20170 0.37009 0.44553 0.44553 0.44723 Eigenvalues --- 0.467721000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.74228364D-02 Quartic linear search produced a step of 0.01221. Iteration 1 RMS(Cart)= 0.00006917 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92498 0.00000 -0.00000 -0.00001 -0.00001 1.92497 R2 2.80181 0.00000 -0.00000 -0.00003 -0.00003 2.80178 R3 1.92467 -0.00000 -0.00000 -0.00001 -0.00001 1.92466 R4 1.92498 0.00000 -0.00000 -0.00001 -0.00001 1.92497 R5 1.92467 -0.00000 -0.00000 -0.00001 -0.00001 1.92466 A1 1.81802 -0.00002 0.00003 0.00001 0.00004 1.81806 A2 1.80278 -0.00006 0.00009 -0.00001 0.00008 1.80286 A3 1.82479 -0.00001 0.00004 0.00003 0.00006 1.82485 A4 1.81803 -0.00002 0.00003 0.00001 0.00004 1.81806 A5 1.82479 -0.00001 0.00004 0.00003 0.00006 1.82486 A6 1.80278 -0.00006 0.00009 -0.00001 0.00008 1.80286 D1 1.39626 0.00014 0.00000 0.00000 0.00000 1.39626 D2 -3.00041 0.00007 0.00012 0.00001 0.00013 -3.00028 D3 -3.00041 0.00007 0.00012 0.00001 0.00013 -3.00028 D4 -1.11390 -0.00000 0.00024 0.00001 0.00026 -1.11364 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-2.045460D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0187 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4827 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0185 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0187 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0185 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.165 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.2916 -DE/DX = -0.0001 ! ! A3 A(3,2,5) 104.5525 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.1653 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.5528 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.2916 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 79.9999 -DE/DX = 0.0001 ! ! D2 D(1,2,3,6) -171.9108 -DE/DX = 0.0001 ! ! D3 D(5,2,3,4) -171.911 -DE/DX = 0.0001 ! ! D4 D(5,2,3,6) -63.8217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00245524 RMS(Int)= 0.00304110 Iteration 2 RMS(Cart)= 0.00001050 RMS(Int)= 0.00304108 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304108 Iteration 1 RMS(Cart)= 0.00111825 RMS(Int)= 0.00138587 Iteration 2 RMS(Cart)= 0.00050971 RMS(Int)= 0.00154835 Iteration 3 RMS(Cart)= 0.00023246 RMS(Int)= 0.00171203 Iteration 4 RMS(Cart)= 0.00010604 RMS(Int)= 0.00180007 Iteration 5 RMS(Cart)= 0.00004838 RMS(Int)= 0.00184256 Iteration 6 RMS(Cart)= 0.00002207 RMS(Int)= 0.00186239 Iteration 7 RMS(Cart)= 0.00001007 RMS(Int)= 0.00187152 Iteration 8 RMS(Cart)= 0.00000460 RMS(Int)= 0.00187571 Iteration 9 RMS(Cart)= 0.00000210 RMS(Int)= 0.00187762 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00187850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.037905 -0.560067 -0.030983 2 7 0 0.065497 0.059750 0.770757 3 7 0 1.497660 -0.059748 1.135244 4 1 0 1.971750 0.560066 0.480475 5 1 0 -0.426790 -0.439988 1.509152 6 1 0 1.577077 0.439987 2.019139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018652 0.000000 3 N 1.992076 1.482640 0.000000 4 H 2.356905 1.992079 1.018653 0.000000 5 H 1.593006 1.018485 1.996973 2.794867 0.000000 6 H 2.794866 1.996976 1.018485 1.593007 2.247205 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1156857 24.3733665 22.7638440 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9675854730 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000552 0.003047 -0.002160 Rot= 1.000000 -0.000200 -0.000000 0.000787 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908110502 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000021612 0.000194792 -0.000466748 2 7 -0.000246746 -0.000888187 -0.000095093 3 7 0.000262093 0.000888152 0.000034409 4 1 0.000204189 -0.000194744 -0.000420306 5 1 -0.000222130 0.000358906 0.000448006 6 1 -0.000019018 -0.000358919 0.000499732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888187 RMS 0.000407418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632301 RMS 0.000330667 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 82 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45234 R2 0.00378 0.30217 R3 0.00294 0.00956 0.44671 R4 0.00681 0.00378 0.00294 0.45234 R5 0.00294 0.00956 0.00118 0.00293 0.44670 A1 -0.00494 0.04515 0.00201 -0.00494 0.00201 A2 0.00369 -0.03093 0.01121 0.00369 0.01121 A3 0.01097 0.05491 0.01195 0.01097 0.01196 A4 -0.00494 0.04515 0.00201 -0.00494 0.00201 A5 0.01097 0.05491 0.01195 0.01097 0.01196 A6 0.00369 -0.03093 0.01121 0.00369 0.01122 D1 -0.01188 -0.03426 -0.00605 -0.01188 -0.00605 D2 -0.00122 -0.00449 -0.00135 -0.00122 -0.00135 D3 -0.00122 -0.00449 -0.00135 -0.00122 -0.00135 D4 0.00945 0.02528 0.00336 0.00945 0.00335 A1 A2 A3 A4 A5 A1 0.16987 A2 -0.01522 0.12622 A3 -0.01153 -0.03721 0.17178 A4 0.00987 -0.01523 -0.01153 0.16987 A5 -0.01154 -0.03722 0.01178 -0.01154 0.17179 A6 -0.01522 -0.03379 -0.03722 -0.01522 -0.03722 D1 -0.00266 -0.00925 -0.01957 -0.00266 -0.01957 D2 0.00151 -0.00235 -0.00100 0.00151 -0.00100 D3 0.00152 -0.00235 -0.00100 0.00152 -0.00100 D4 0.00569 0.00455 0.01757 0.00570 0.01757 A6 D1 D2 D3 D4 A6 0.12621 D1 -0.00925 0.02644 D2 -0.00235 0.00107 0.00248 D3 -0.00235 0.00107 0.00018 0.00248 D4 0.00455 -0.02201 -0.00071 -0.00071 0.02289 ITU= 0 Eigenvalues --- 0.02750 0.06736 0.13211 0.16000 0.16000 Eigenvalues --- 0.20169 0.36992 0.44553 0.44553 0.44725 Eigenvalues --- 0.467731000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.20452978D-05 EMin= 2.74966857D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00530563 RMS(Int)= 0.00003364 Iteration 2 RMS(Cart)= 0.00003186 RMS(Int)= 0.00000755 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000755 Iteration 1 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92497 0.00025 0.00000 -0.00004 -0.00004 1.92493 R2 2.80178 0.00043 0.00000 -0.00022 -0.00022 2.80157 R3 1.92466 0.00026 0.00000 -0.00008 -0.00008 1.92458 R4 1.92497 0.00025 0.00000 -0.00004 -0.00004 1.92493 R5 1.92466 0.00026 0.00000 -0.00008 -0.00008 1.92458 A1 1.81574 0.00022 0.00000 0.00227 0.00226 1.81800 A2 1.79568 0.00038 0.00000 0.00756 0.00754 1.80322 A3 1.82257 0.00026 0.00000 0.00313 0.00312 1.82569 A4 1.81574 0.00022 0.00000 0.00227 0.00226 1.81801 A5 1.82257 0.00026 0.00000 0.00313 0.00312 1.82569 A6 1.79568 0.00038 0.00000 0.00756 0.00754 1.80322 D1 1.41371 -0.00052 0.00000 0.00000 0.00000 1.41372 D2 -2.99227 0.00005 0.00000 0.01009 0.01010 -2.98217 D3 -2.99227 0.00005 0.00000 0.01009 0.01010 -2.98217 D4 -1.11506 0.00063 0.00000 0.02019 0.02020 -1.09487 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.009788 0.001800 NO RMS Displacement 0.005309 0.001200 NO Predicted change in Energy=-1.103535D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.037601 -0.563474 -0.032151 2 7 0 0.065744 0.056926 0.769115 3 7 0 1.498228 -0.056925 1.133684 4 1 0 1.972041 0.563473 0.479304 5 1 0 -0.428107 -0.434808 1.511769 6 1 0 1.576983 0.434808 2.022066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018629 0.000000 3 N 1.993623 1.482525 0.000000 4 H 2.360140 1.993627 1.018630 0.000000 5 H 1.597729 1.018443 1.999127 2.797010 0.000000 6 H 2.797009 1.999131 1.018443 1.597731 2.244331 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1920789 24.3747822 22.7347525 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9602629171 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000517 -0.003630 -0.002017 Rot= 1.000000 0.000239 0.000000 -0.000938 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908121609 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000035573 -0.000121308 0.000097623 2 7 0.000040627 0.000150957 -0.000098230 3 7 0.000011288 -0.000150961 -0.000105730 4 1 -0.000015464 0.000121425 0.000102774 5 1 -0.000002737 0.000006240 0.000001189 6 1 0.000001858 -0.000006354 0.000002373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150961 RMS 0.000081424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160936 RMS 0.000056376 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 82 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.11D-05 DEPred=-1.10D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 8.4853D-01 8.2456D-02 Trust test= 1.01D+00 RLast= 2.75D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45235 R2 0.00382 0.30224 R3 0.00298 0.00964 0.44677 R4 0.00683 0.00382 0.00298 0.45236 R5 0.00298 0.00963 0.00125 0.00298 0.44677 A1 -0.00493 0.04517 0.00204 -0.00494 0.00204 A2 0.00373 -0.03084 0.01130 0.00374 0.01130 A3 0.01092 0.05484 0.01193 0.01092 0.01193 A4 -0.00493 0.04517 0.00204 -0.00493 0.00204 A5 0.01092 0.05484 0.01193 0.01092 0.01193 A6 0.00373 -0.03084 0.01130 0.00374 0.01131 D1 -0.01193 -0.03436 -0.00617 -0.01193 -0.00616 D2 -0.00125 -0.00455 -0.00139 -0.00125 -0.00139 D3 -0.00125 -0.00455 -0.00138 -0.00125 -0.00138 D4 0.00943 0.02527 0.00340 0.00943 0.00339 A1 A2 A3 A4 A5 A1 0.16987 A2 -0.01519 0.12633 A3 -0.01159 -0.03728 0.17165 A4 0.00987 -0.01519 -0.01159 0.16987 A5 -0.01159 -0.03729 0.01166 -0.01159 0.17166 A6 -0.01518 -0.03368 -0.03729 -0.01519 -0.03729 D1 -0.00269 -0.00939 -0.01944 -0.00269 -0.01944 D2 0.00148 -0.00241 -0.00103 0.00148 -0.00103 D3 0.00149 -0.00241 -0.00103 0.00149 -0.00103 D4 0.00566 0.00456 0.01738 0.00566 0.01738 A6 D1 D2 D3 D4 A6 0.12632 D1 -0.00938 0.02659 D2 -0.00241 0.00116 0.00248 D3 -0.00241 0.00116 0.00018 0.00248 D4 0.00456 -0.02197 -0.00079 -0.00079 0.02269 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02710 0.06689 0.13235 0.16000 0.16000 Eigenvalues --- 0.20173 0.37000 0.44553 0.44553 0.44727 Eigenvalues --- 0.467821000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.71048460D-02 Quartic linear search produced a step of 0.01277. Iteration 1 RMS(Cart)= 0.00007300 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92493 0.00000 -0.00000 -0.00001 -0.00001 1.92492 R2 2.80157 0.00000 -0.00000 -0.00003 -0.00003 2.80153 R3 1.92458 -0.00000 -0.00000 -0.00001 -0.00001 1.92457 R4 1.92493 0.00000 -0.00000 -0.00001 -0.00001 1.92492 R5 1.92458 -0.00000 -0.00000 -0.00001 -0.00001 1.92457 A1 1.81800 -0.00002 0.00003 0.00001 0.00004 1.81804 A2 1.80322 -0.00007 0.00010 -0.00001 0.00009 1.80331 A3 1.82569 -0.00001 0.00004 0.00003 0.00007 1.82576 A4 1.81801 -0.00002 0.00003 0.00001 0.00004 1.81804 A5 1.82569 -0.00001 0.00004 0.00003 0.00007 1.82576 A6 1.80322 -0.00007 0.00010 -0.00001 0.00009 1.80331 D1 1.41372 0.00016 0.00000 0.00000 0.00000 1.41372 D2 -2.98217 0.00008 0.00013 0.00001 0.00014 -2.98203 D3 -2.98217 0.00008 0.00013 0.00001 0.00014 -2.98203 D4 -1.09487 -0.00001 0.00026 0.00001 0.00027 -1.09460 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000135 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-2.271705D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0186 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4825 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0184 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0186 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0184 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.1638 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.3168 -DE/DX = -0.0001 ! ! A3 A(3,2,5) 104.6043 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.1641 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.6046 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.3169 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 80.9999 -DE/DX = 0.0002 ! ! D2 D(1,2,3,6) -170.8655 -DE/DX = 0.0001 ! ! D3 D(5,2,3,4) -170.8658 -DE/DX = 0.0001 ! ! D4 D(5,2,3,6) -62.7312 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00245818 RMS(Int)= 0.00304047 Iteration 2 RMS(Cart)= 0.00001046 RMS(Int)= 0.00304045 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304045 Iteration 1 RMS(Cart)= 0.00111912 RMS(Int)= 0.00138502 Iteration 2 RMS(Cart)= 0.00050989 RMS(Int)= 0.00154739 Iteration 3 RMS(Cart)= 0.00023245 RMS(Int)= 0.00171088 Iteration 4 RMS(Cart)= 0.00010599 RMS(Int)= 0.00179878 Iteration 5 RMS(Cart)= 0.00004834 RMS(Int)= 0.00184118 Iteration 6 RMS(Cart)= 0.00002205 RMS(Int)= 0.00186096 Iteration 7 RMS(Cart)= 0.00001005 RMS(Int)= 0.00187006 Iteration 8 RMS(Cart)= 0.00000459 RMS(Int)= 0.00187424 Iteration 9 RMS(Cart)= 0.00000209 RMS(Int)= 0.00187614 Iteration 10 RMS(Cart)= 0.00000095 RMS(Int)= 0.00187701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.038516 -0.567230 -0.028871 2 7 0 0.066374 0.059278 0.767425 3 7 0 1.498482 -0.059277 1.131898 4 1 0 1.971277 0.567229 0.482622 5 1 0 -0.426987 -0.432464 1.510391 6 1 0 1.576658 0.432463 2.020321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018628 0.000000 3 N 1.991925 1.482507 0.000000 4 H 2.363872 1.991929 1.018628 0.000000 5 H 1.593236 1.018437 1.997488 2.794167 0.000000 6 H 2.794166 1.997491 1.018438 1.593237 2.241143 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1445009 24.3732360 22.7657934 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9689622937 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000560 0.003029 -0.002189 Rot= 1.000000 -0.000199 0.000000 0.000783 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908116276 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000014620 0.000175575 -0.000453973 2 7 -0.000241802 -0.000868644 -0.000103814 3 7 0.000261950 0.000868615 0.000024321 4 1 0.000204161 -0.000175412 -0.000405694 5 1 -0.000222247 0.000361651 0.000443398 6 1 -0.000016683 -0.000361784 0.000495762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868644 RMS 0.000399680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629423 RMS 0.000326648 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 83 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45235 R2 0.00382 0.30224 R3 0.00298 0.00964 0.44677 R4 0.00683 0.00382 0.00298 0.45236 R5 0.00298 0.00963 0.00125 0.00298 0.44677 A1 -0.00493 0.04517 0.00204 -0.00494 0.00204 A2 0.00373 -0.03084 0.01130 0.00374 0.01130 A3 0.01092 0.05484 0.01193 0.01092 0.01193 A4 -0.00493 0.04517 0.00204 -0.00493 0.00204 A5 0.01092 0.05484 0.01193 0.01092 0.01193 A6 0.00373 -0.03084 0.01130 0.00374 0.01131 D1 -0.01193 -0.03436 -0.00617 -0.01193 -0.00616 D2 -0.00125 -0.00455 -0.00139 -0.00125 -0.00139 D3 -0.00125 -0.00455 -0.00138 -0.00125 -0.00138 D4 0.00943 0.02527 0.00340 0.00943 0.00339 A1 A2 A3 A4 A5 A1 0.16987 A2 -0.01519 0.12633 A3 -0.01159 -0.03728 0.17165 A4 0.00987 -0.01519 -0.01159 0.16987 A5 -0.01159 -0.03729 0.01166 -0.01159 0.17166 A6 -0.01518 -0.03368 -0.03729 -0.01519 -0.03729 D1 -0.00269 -0.00939 -0.01944 -0.00269 -0.01944 D2 0.00148 -0.00241 -0.00103 0.00148 -0.00103 D3 0.00149 -0.00241 -0.00103 0.00149 -0.00103 D4 0.00566 0.00456 0.01738 0.00566 0.01738 A6 D1 D2 D3 D4 A6 0.12632 D1 -0.00938 0.02659 D2 -0.00241 0.00116 0.00248 D3 -0.00241 0.00116 0.00018 0.00248 D4 0.00456 -0.02197 -0.00079 -0.00079 0.02269 ITU= 0 Eigenvalues --- 0.02718 0.06730 0.13218 0.16000 0.16000 Eigenvalues --- 0.20171 0.36983 0.44553 0.44553 0.44729 Eigenvalues --- 0.467831000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.21809173D-05 EMin= 2.71788848D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00534992 RMS(Int)= 0.00003431 Iteration 2 RMS(Cart)= 0.00003259 RMS(Int)= 0.00000780 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000780 Iteration 1 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92493 0.00025 0.00000 -0.00005 -0.00005 1.92488 R2 2.80153 0.00044 0.00000 -0.00025 -0.00025 2.80129 R3 1.92457 0.00026 0.00000 -0.00009 -0.00009 1.92448 R4 1.92493 0.00025 0.00000 -0.00005 -0.00005 1.92488 R5 1.92457 0.00026 0.00000 -0.00009 -0.00009 1.92448 A1 1.81571 0.00022 0.00000 0.00232 0.00231 1.81802 A2 1.79613 0.00037 0.00000 0.00760 0.00758 1.80371 A3 1.82347 0.00026 0.00000 0.00319 0.00318 1.82666 A4 1.81572 0.00022 0.00000 0.00232 0.00231 1.81803 A5 1.82348 0.00026 0.00000 0.00319 0.00318 1.82666 A6 1.79613 0.00037 0.00000 0.00760 0.00758 1.80371 D1 1.43117 -0.00050 0.00000 0.00000 0.00000 1.43117 D2 -2.97402 0.00006 0.00000 0.01018 0.01019 -2.96383 D3 -2.97402 0.00006 0.00000 0.01018 0.01019 -2.96383 D4 -1.09602 0.00063 0.00000 0.02037 0.02038 -1.07564 Item Value Threshold Converged? Maximum Force 0.000589 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.009923 0.001800 NO RMS Displacement 0.005354 0.001200 NO Predicted change in Energy=-1.110418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.038196 -0.570681 -0.030009 2 7 0 0.066624 0.056412 0.765801 3 7 0 1.499039 -0.056410 1.130353 4 1 0 1.971540 0.570680 0.481469 5 1 0 -0.428343 -0.427213 1.512953 6 1 0 1.576624 0.427213 2.023219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018601 0.000000 3 N 1.993491 1.482377 0.000000 4 H 2.367141 1.993495 1.018601 0.000000 5 H 1.597977 1.018391 1.999670 2.796281 0.000000 6 H 2.796281 1.999674 1.018391 1.597978 2.238372 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.2252147 24.3746209 22.7368579 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9617859289 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000511 -0.003684 -0.001995 Rot= 1.000000 0.000242 -0.000000 -0.000952 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908127456 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000041262 -0.000139335 0.000114308 2 7 0.000047020 0.000174720 -0.000114815 3 7 0.000013605 -0.000174729 -0.000123388 4 1 -0.000018481 0.000139569 0.000120177 5 1 -0.000002898 0.000006455 0.000001221 6 1 0.000002016 -0.000006680 0.000002497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174729 RMS 0.000094403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186607 RMS 0.000065335 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 83 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.12D-05 DEPred=-1.11D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 8.4853D-01 8.3187D-02 Trust test= 1.01D+00 RLast= 2.77D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45237 R2 0.00386 0.30232 R3 0.00302 0.00972 0.44684 R4 0.00685 0.00386 0.00302 0.45237 R5 0.00302 0.00972 0.00131 0.00302 0.44683 A1 -0.00492 0.04520 0.00207 -0.00493 0.00207 A2 0.00378 -0.03075 0.01139 0.00378 0.01139 A3 0.01087 0.05476 0.01190 0.01087 0.01191 A4 -0.00492 0.04520 0.00208 -0.00492 0.00208 A5 0.01087 0.05476 0.01190 0.01087 0.01191 A6 0.00378 -0.03075 0.01139 0.00378 0.01140 D1 -0.01198 -0.03447 -0.00629 -0.01198 -0.00628 D2 -0.00128 -0.00461 -0.00142 -0.00128 -0.00142 D3 -0.00128 -0.00461 -0.00142 -0.00128 -0.00142 D4 0.00942 0.02526 0.00344 0.00942 0.00344 A1 A2 A3 A4 A5 A1 0.16987 A2 -0.01516 0.12644 A3 -0.01164 -0.03735 0.17152 A4 0.00987 -0.01516 -0.01165 0.16987 A5 -0.01165 -0.03736 0.01152 -0.01165 0.17152 A6 -0.01515 -0.03356 -0.03736 -0.01515 -0.03737 D1 -0.00272 -0.00952 -0.01930 -0.00272 -0.01931 D2 0.00145 -0.00247 -0.00106 0.00145 -0.00106 D3 0.00146 -0.00247 -0.00106 0.00146 -0.00106 D4 0.00562 0.00457 0.01718 0.00563 0.01718 A6 D1 D2 D3 D4 A6 0.12643 D1 -0.00952 0.02674 D2 -0.00247 0.00125 0.00249 D3 -0.00247 0.00125 0.00019 0.00249 D4 0.00457 -0.02193 -0.00087 -0.00087 0.02249 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02678 0.06682 0.13242 0.16000 0.16000 Eigenvalues --- 0.20176 0.36991 0.44553 0.44553 0.44732 Eigenvalues --- 0.467921000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.67750317D-02 Quartic linear search produced a step of 0.01335. Iteration 1 RMS(Cart)= 0.00007709 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92488 0.00000 -0.00000 -0.00001 -0.00001 1.92487 R2 2.80129 0.00000 -0.00000 -0.00003 -0.00004 2.80125 R3 1.92448 -0.00000 -0.00000 -0.00001 -0.00001 1.92447 R4 1.92488 0.00000 -0.00000 -0.00001 -0.00001 1.92487 R5 1.92448 -0.00000 -0.00000 -0.00001 -0.00001 1.92447 A1 1.81802 -0.00002 0.00003 0.00001 0.00004 1.81806 A2 1.80371 -0.00008 0.00010 -0.00001 0.00009 1.80380 A3 1.82666 -0.00002 0.00004 0.00003 0.00007 1.82673 A4 1.81803 -0.00002 0.00003 0.00001 0.00004 1.81807 A5 1.82666 -0.00002 0.00004 0.00003 0.00007 1.82674 A6 1.80371 -0.00008 0.00010 -0.00001 0.00009 1.80381 D1 1.43117 0.00019 0.00000 0.00000 0.00000 1.43117 D2 -2.96383 0.00009 0.00014 0.00001 0.00014 -2.96368 D3 -2.96383 0.00009 0.00014 0.00001 0.00014 -2.96369 D4 -1.07564 -0.00001 0.00027 0.00001 0.00029 -1.07536 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-2.525328D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0186 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4824 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0184 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0186 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0184 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.1651 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.345 -DE/DX = -0.0001 ! ! A3 A(3,2,5) 104.6598 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.1654 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.6601 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.3451 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 81.9999 -DE/DX = 0.0002 ! ! D2 D(1,2,3,6) -169.8148 -DE/DX = 0.0001 ! ! D3 D(5,2,3,4) -169.8151 -DE/DX = 0.0001 ! ! D4 D(5,2,3,6) -61.6298 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00246122 RMS(Int)= 0.00303977 Iteration 2 RMS(Cart)= 0.00001042 RMS(Int)= 0.00303975 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303975 Iteration 1 RMS(Cart)= 0.00111997 RMS(Int)= 0.00138405 Iteration 2 RMS(Cart)= 0.00051004 RMS(Int)= 0.00154630 Iteration 3 RMS(Cart)= 0.00023241 RMS(Int)= 0.00170958 Iteration 4 RMS(Cart)= 0.00010593 RMS(Int)= 0.00179732 Iteration 5 RMS(Cart)= 0.00004829 RMS(Int)= 0.00183962 Iteration 6 RMS(Cart)= 0.00002201 RMS(Int)= 0.00185935 Iteration 7 RMS(Cart)= 0.00001003 RMS(Int)= 0.00186843 Iteration 8 RMS(Cart)= 0.00000457 RMS(Int)= 0.00187258 Iteration 9 RMS(Cart)= 0.00000209 RMS(Int)= 0.00187448 Iteration 10 RMS(Cart)= 0.00000095 RMS(Int)= 0.00187535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.039120 -0.574410 -0.026694 2 7 0 0.067258 0.058751 0.764088 3 7 0 1.499301 -0.058749 1.128545 4 1 0 1.970767 0.574408 0.484823 5 1 0 -0.427191 -0.424881 1.511570 6 1 0 1.576273 0.424880 2.021454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018600 0.000000 3 N 1.991789 1.482358 0.000000 4 H 2.370881 1.991793 1.018600 0.000000 5 H 1.593492 1.018385 1.998032 2.793383 0.000000 6 H 2.793383 1.998036 1.018386 1.593493 2.235160 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1769168 24.3730970 22.7680129 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9705174013 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000567 0.003012 -0.002217 Rot= 1.000000 -0.000198 0.000000 0.000778 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908122918 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007149 0.000155029 -0.000439595 2 7 -0.000236457 -0.000847236 -0.000114028 3 7 0.000262174 0.000847213 0.000012732 4 1 0.000203788 -0.000154767 -0.000389439 5 1 -0.000222404 0.000364287 0.000438648 6 1 -0.000014250 -0.000364527 0.000491681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847236 RMS 0.000391385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626257 RMS 0.000322362 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 84 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45237 R2 0.00386 0.30232 R3 0.00302 0.00972 0.44684 R4 0.00685 0.00386 0.00302 0.45237 R5 0.00302 0.00972 0.00131 0.00302 0.44683 A1 -0.00492 0.04520 0.00207 -0.00493 0.00207 A2 0.00378 -0.03075 0.01139 0.00378 0.01139 A3 0.01087 0.05476 0.01190 0.01087 0.01191 A4 -0.00492 0.04520 0.00208 -0.00492 0.00208 A5 0.01087 0.05476 0.01190 0.01087 0.01191 A6 0.00378 -0.03075 0.01139 0.00378 0.01140 D1 -0.01198 -0.03447 -0.00629 -0.01198 -0.00628 D2 -0.00128 -0.00461 -0.00142 -0.00128 -0.00142 D3 -0.00128 -0.00461 -0.00142 -0.00128 -0.00142 D4 0.00942 0.02526 0.00344 0.00942 0.00344 A1 A2 A3 A4 A5 A1 0.16987 A2 -0.01516 0.12644 A3 -0.01164 -0.03735 0.17152 A4 0.00987 -0.01516 -0.01165 0.16987 A5 -0.01165 -0.03736 0.01152 -0.01165 0.17152 A6 -0.01515 -0.03356 -0.03736 -0.01515 -0.03737 D1 -0.00272 -0.00952 -0.01930 -0.00272 -0.01931 D2 0.00145 -0.00247 -0.00106 0.00145 -0.00106 D3 0.00146 -0.00247 -0.00106 0.00146 -0.00106 D4 0.00562 0.00457 0.01718 0.00563 0.01718 A6 D1 D2 D3 D4 A6 0.12643 D1 -0.00952 0.02674 D2 -0.00247 0.00125 0.00249 D3 -0.00247 0.00125 0.00019 0.00249 D4 0.00457 -0.02193 -0.00087 -0.00087 0.02249 ITU= 0 Eigenvalues --- 0.02685 0.06723 0.13225 0.16000 0.16000 Eigenvalues --- 0.20174 0.36975 0.44553 0.44553 0.44733 Eigenvalues --- 0.467931000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.23190584D-05 EMin= 2.68492569D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00539658 RMS(Int)= 0.00003501 Iteration 2 RMS(Cart)= 0.00003335 RMS(Int)= 0.00000806 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000806 Iteration 1 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92487 0.00024 0.00000 -0.00006 -0.00006 1.92482 R2 2.80125 0.00044 0.00000 -0.00028 -0.00028 2.80097 R3 1.92447 0.00026 0.00000 -0.00010 -0.00010 1.92437 R4 1.92488 0.00024 0.00000 -0.00006 -0.00006 1.92482 R5 1.92447 0.00026 0.00000 -0.00010 -0.00010 1.92437 A1 1.81573 0.00022 0.00000 0.00237 0.00236 1.81809 A2 1.79663 0.00036 0.00000 0.00764 0.00762 1.80425 A3 1.82445 0.00025 0.00000 0.00326 0.00325 1.82770 A4 1.81574 0.00022 0.00000 0.00237 0.00236 1.81809 A5 1.82445 0.00025 0.00000 0.00326 0.00325 1.82770 A6 1.79664 0.00036 0.00000 0.00764 0.00762 1.80426 D1 1.44862 -0.00048 0.00000 0.00000 0.00000 1.44862 D2 -2.95567 0.00007 0.00000 0.01028 0.01028 -2.94539 D3 -2.95568 0.00007 0.00000 0.01028 0.01028 -2.94540 D4 -1.07679 0.00063 0.00000 0.02056 0.02057 -1.05622 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.010062 0.001800 NO RMS Displacement 0.005401 0.001200 NO Predicted change in Energy=-1.117440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.038782 -0.577906 -0.027801 2 7 0 0.067509 0.055840 0.762484 3 7 0 1.499847 -0.055838 1.127015 4 1 0 1.970999 0.577905 0.483689 5 1 0 -0.428589 -0.419556 1.514075 6 1 0 1.576304 0.419555 2.024323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018569 0.000000 3 N 1.993373 1.482210 0.000000 4 H 2.374183 1.993377 1.018569 0.000000 5 H 1.598251 1.018334 2.000243 2.795469 0.000000 6 H 2.795469 2.000247 1.018335 1.598253 2.232500 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.2620935 24.3744502 22.7392468 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9634939751 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000506 -0.003738 -0.001973 Rot= 1.000000 0.000246 -0.000000 -0.000966 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908134173 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000047450 -0.000158687 0.000132679 2 7 0.000053956 0.000200233 -0.000133086 3 7 0.000016250 -0.000200245 -0.000142781 4 1 -0.000021861 0.000159019 0.000139298 5 1 -0.000003065 0.000006688 0.000001262 6 1 0.000002170 -0.000007008 0.000002629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200245 RMS 0.000108471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214498 RMS 0.000075065 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 84 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.13D-05 DEPred=-1.12D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 8.4853D-01 8.3950D-02 Trust test= 1.01D+00 RLast= 2.80D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45239 R2 0.00390 0.30242 R3 0.00306 0.00980 0.44691 R4 0.00686 0.00390 0.00306 0.45239 R5 0.00306 0.00980 0.00138 0.00306 0.44690 A1 -0.00491 0.04523 0.00211 -0.00492 0.00211 A2 0.00383 -0.03064 0.01148 0.00383 0.01148 A3 0.01082 0.05468 0.01188 0.01082 0.01188 A4 -0.00491 0.04523 0.00211 -0.00491 0.00211 A5 0.01082 0.05468 0.01188 0.01082 0.01188 A6 0.00383 -0.03064 0.01149 0.00383 0.01149 D1 -0.01203 -0.03460 -0.00641 -0.01203 -0.00640 D2 -0.00132 -0.00467 -0.00146 -0.00132 -0.00146 D3 -0.00132 -0.00467 -0.00146 -0.00132 -0.00146 D4 0.00940 0.02526 0.00348 0.00940 0.00348 A1 A2 A3 A4 A5 A1 0.16987 A2 -0.01512 0.12655 A3 -0.01171 -0.03743 0.17138 A4 0.00987 -0.01513 -0.01171 0.16987 A5 -0.01171 -0.03743 0.01138 -0.01171 0.17139 A6 -0.01512 -0.03345 -0.03744 -0.01512 -0.03744 D1 -0.00275 -0.00966 -0.01916 -0.00275 -0.01916 D2 0.00141 -0.00254 -0.00109 0.00141 -0.00109 D3 0.00142 -0.00254 -0.00110 0.00142 -0.00110 D4 0.00559 0.00458 0.01697 0.00559 0.01698 A6 D1 D2 D3 D4 A6 0.12654 D1 -0.00966 0.02689 D2 -0.00254 0.00135 0.00250 D3 -0.00254 0.00135 0.00020 0.00250 D4 0.00458 -0.02189 -0.00095 -0.00095 0.02228 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02643 0.06675 0.13250 0.16000 0.16000 Eigenvalues --- 0.20179 0.36983 0.44553 0.44553 0.44736 Eigenvalues --- 0.468021000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.64330452D-02 Quartic linear search produced a step of 0.01397. Iteration 1 RMS(Cart)= 0.00008146 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92482 0.00000 -0.00000 -0.00001 -0.00001 1.92481 R2 2.80097 0.00000 -0.00000 -0.00004 -0.00004 2.80093 R3 1.92437 -0.00000 -0.00000 -0.00001 -0.00001 1.92436 R4 1.92482 0.00000 -0.00000 -0.00001 -0.00001 1.92481 R5 1.92437 -0.00000 -0.00000 -0.00001 -0.00001 1.92436 A1 1.81809 -0.00003 0.00003 0.00001 0.00004 1.81813 A2 1.80425 -0.00009 0.00011 -0.00001 0.00010 1.80435 A3 1.82770 -0.00002 0.00005 0.00003 0.00008 1.82777 A4 1.81809 -0.00003 0.00003 0.00001 0.00004 1.81814 A5 1.82770 -0.00002 0.00005 0.00003 0.00008 1.82778 A6 1.80426 -0.00009 0.00011 -0.00001 0.00010 1.80435 D1 1.44862 0.00021 0.00000 0.00000 0.00000 1.44862 D2 -2.94539 0.00010 0.00014 0.00001 0.00015 -2.94524 D3 -2.94540 0.00010 0.00014 0.00001 0.00015 -2.94524 D4 -1.05622 -0.00001 0.00029 0.00001 0.00030 -1.05592 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000152 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-2.808481D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0186 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4822 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0183 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0186 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0183 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.1689 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.3762 -DE/DX = -0.0001 ! ! A3 A(3,2,5) 104.7193 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.1692 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.7196 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.3763 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 82.9999 -DE/DX = 0.0002 ! ! D2 D(1,2,3,6) -168.7584 -DE/DX = 0.0001 ! ! D3 D(5,2,3,4) -168.7587 -DE/DX = 0.0001 ! ! D4 D(5,2,3,6) -60.5171 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00246437 RMS(Int)= 0.00303898 Iteration 2 RMS(Cart)= 0.00001038 RMS(Int)= 0.00303896 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303896 Iteration 1 RMS(Cart)= 0.00112081 RMS(Int)= 0.00138298 Iteration 2 RMS(Cart)= 0.00051016 RMS(Int)= 0.00154508 Iteration 3 RMS(Cart)= 0.00023234 RMS(Int)= 0.00170813 Iteration 4 RMS(Cart)= 0.00010584 RMS(Int)= 0.00179570 Iteration 5 RMS(Cart)= 0.00004822 RMS(Int)= 0.00183789 Iteration 6 RMS(Cart)= 0.00002197 RMS(Int)= 0.00185756 Iteration 7 RMS(Cart)= 0.00001001 RMS(Int)= 0.00186660 Iteration 8 RMS(Cart)= 0.00000456 RMS(Int)= 0.00187074 Iteration 9 RMS(Cart)= 0.00000208 RMS(Int)= 0.00187263 Iteration 10 RMS(Cart)= 0.00000095 RMS(Int)= 0.00187349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.039714 -0.581606 -0.024451 2 7 0 0.068147 0.058166 0.760747 3 7 0 1.500117 -0.058164 1.125185 4 1 0 1.970217 0.581605 0.487077 5 1 0 -0.427404 -0.417235 1.512689 6 1 0 1.575926 0.417234 2.022539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018567 0.000000 3 N 1.991667 1.482190 0.000000 4 H 2.377929 1.991671 1.018568 0.000000 5 H 1.593776 1.018328 1.998607 2.792516 0.000000 6 H 2.792516 1.998611 1.018329 1.593777 2.229264 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.2130192 24.3729610 22.7705152 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9722595570 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000574 0.002993 -0.002246 Rot= 1.000000 -0.000197 0.000000 0.000773 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908130503 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000856 0.000133011 -0.000423422 2 7 -0.000230654 -0.000823763 -0.000125924 3 7 0.000262803 0.000823751 -0.000000548 4 1 0.000203027 -0.000132668 -0.000371352 5 1 -0.000222601 0.000366808 0.000433756 6 1 -0.000011719 -0.000367139 0.000487489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823763 RMS 0.000382521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622773 RMS 0.000317812 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 85 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45239 R2 0.00390 0.30242 R3 0.00306 0.00980 0.44691 R4 0.00686 0.00390 0.00306 0.45239 R5 0.00306 0.00980 0.00138 0.00306 0.44690 A1 -0.00491 0.04523 0.00211 -0.00492 0.00211 A2 0.00383 -0.03064 0.01148 0.00383 0.01148 A3 0.01082 0.05468 0.01188 0.01082 0.01188 A4 -0.00491 0.04523 0.00211 -0.00491 0.00211 A5 0.01082 0.05468 0.01188 0.01082 0.01188 A6 0.00383 -0.03064 0.01149 0.00383 0.01149 D1 -0.01203 -0.03460 -0.00641 -0.01203 -0.00640 D2 -0.00132 -0.00467 -0.00146 -0.00132 -0.00146 D3 -0.00132 -0.00467 -0.00146 -0.00132 -0.00146 D4 0.00940 0.02526 0.00348 0.00940 0.00348 A1 A2 A3 A4 A5 A1 0.16987 A2 -0.01512 0.12655 A3 -0.01171 -0.03743 0.17138 A4 0.00987 -0.01513 -0.01171 0.16987 A5 -0.01171 -0.03743 0.01138 -0.01171 0.17139 A6 -0.01512 -0.03345 -0.03744 -0.01512 -0.03744 D1 -0.00275 -0.00966 -0.01916 -0.00275 -0.01916 D2 0.00141 -0.00254 -0.00109 0.00141 -0.00109 D3 0.00142 -0.00254 -0.00110 0.00142 -0.00110 D4 0.00559 0.00458 0.01697 0.00559 0.01698 A6 D1 D2 D3 D4 A6 0.12654 D1 -0.00966 0.02689 D2 -0.00254 0.00135 0.00250 D3 -0.00254 0.00135 0.00020 0.00250 D4 0.00458 -0.02189 -0.00095 -0.00095 0.02228 ITU= 0 Eigenvalues --- 0.02651 0.06716 0.13232 0.16000 0.16000 Eigenvalues --- 0.20177 0.36967 0.44553 0.44553 0.44737 Eigenvalues --- 0.468031000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.24599294D-05 EMin= 2.65074542D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00544577 RMS(Int)= 0.00003575 Iteration 2 RMS(Cart)= 0.00003416 RMS(Int)= 0.00000833 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000833 Iteration 1 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92481 0.00024 0.00000 -0.00007 -0.00007 1.92475 R2 2.80093 0.00044 0.00000 -0.00031 -0.00031 2.80062 R3 1.92436 0.00026 0.00000 -0.00010 -0.00010 1.92426 R4 1.92481 0.00024 0.00000 -0.00007 -0.00007 1.92475 R5 1.92436 0.00026 0.00000 -0.00010 -0.00010 1.92426 A1 1.81579 0.00022 0.00000 0.00241 0.00241 1.81820 A2 1.79719 0.00034 0.00000 0.00769 0.00766 1.80486 A3 1.82549 0.00025 0.00000 0.00332 0.00332 1.82880 A4 1.81580 0.00022 0.00000 0.00241 0.00241 1.81821 A5 1.82549 0.00025 0.00000 0.00332 0.00332 1.82881 A6 1.79719 0.00034 0.00000 0.00769 0.00766 1.80486 D1 1.46607 -0.00045 0.00000 0.00000 0.00000 1.46607 D2 -2.93723 0.00008 0.00000 0.01038 0.01038 -2.92685 D3 -2.93724 0.00008 0.00000 0.01038 0.01038 -2.92685 D4 -1.05736 0.00062 0.00000 0.02075 0.02077 -1.03659 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.010206 0.001800 NO RMS Displacement 0.005450 0.001200 NO Predicted change in Energy=-1.124611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.039358 -0.585150 -0.025525 2 7 0 0.068401 0.055210 0.759163 3 7 0 1.500651 -0.055208 1.123672 4 1 0 1.970417 0.585149 0.485963 5 1 0 -0.428847 -0.411834 1.515135 6 1 0 1.576024 0.411834 2.025377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018533 0.000000 3 N 1.993269 1.482026 0.000000 4 H 2.381263 1.993273 1.018533 0.000000 5 H 1.598554 1.018273 2.000847 2.794573 0.000000 6 H 2.794573 2.000851 1.018273 1.598555 2.226721 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.3028081 24.3742823 22.7419335 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9653966223 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000500 -0.003794 -0.001950 Rot= 0.999999 0.000249 -0.000000 -0.000980 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908141835 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000054191 -0.000179508 0.000152933 2 7 0.000061491 0.000227688 -0.000153238 3 7 0.000019266 -0.000227697 -0.000164108 4 1 -0.000025649 0.000179916 0.000160336 5 1 -0.000003240 0.000006938 0.000001310 6 1 0.000002322 -0.000007338 0.000002767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227697 RMS 0.000123752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244865 RMS 0.000085654 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 85 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.13D-05 DEPred=-1.12D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 8.4853D-01 8.4749D-02 Trust test= 1.01D+00 RLast= 2.82D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45241 R2 0.00394 0.30253 R3 0.00310 0.00989 0.44698 R4 0.00688 0.00394 0.00310 0.45241 R5 0.00310 0.00989 0.00145 0.00310 0.44697 A1 -0.00490 0.04526 0.00215 -0.00490 0.00214 A2 0.00387 -0.03053 0.01157 0.00388 0.01158 A3 0.01077 0.05460 0.01185 0.01077 0.01185 A4 -0.00490 0.04526 0.00215 -0.00490 0.00215 A5 0.01077 0.05460 0.01185 0.01077 0.01185 A6 0.00387 -0.03053 0.01158 0.00388 0.01158 D1 -0.01209 -0.03474 -0.00653 -0.01209 -0.00652 D2 -0.00135 -0.00474 -0.00150 -0.00135 -0.00150 D3 -0.00135 -0.00474 -0.00150 -0.00135 -0.00150 D4 0.00938 0.02526 0.00353 0.00938 0.00352 A1 A2 A3 A4 A5 A1 0.16988 A2 -0.01509 0.12667 A3 -0.01177 -0.03751 0.17123 A4 0.00988 -0.01509 -0.01177 0.16988 A5 -0.01177 -0.03751 0.01124 -0.01177 0.17124 A6 -0.01508 -0.03334 -0.03751 -0.01508 -0.03752 D1 -0.00279 -0.00980 -0.01901 -0.00279 -0.01902 D2 0.00138 -0.00260 -0.00112 0.00138 -0.00112 D3 0.00139 -0.00260 -0.00113 0.00139 -0.00113 D4 0.00555 0.00459 0.01676 0.00555 0.01677 A6 D1 D2 D3 D4 A6 0.12666 D1 -0.00980 0.02705 D2 -0.00260 0.00145 0.00251 D3 -0.00260 0.00145 0.00021 0.00251 D4 0.00459 -0.02185 -0.00104 -0.00104 0.02207 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02608 0.06667 0.13258 0.16000 0.16000 Eigenvalues --- 0.20182 0.36976 0.44553 0.44553 0.44740 Eigenvalues --- 0.468121000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.60786087D-02 Quartic linear search produced a step of 0.01462. Iteration 1 RMS(Cart)= 0.00008613 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92475 0.00000 -0.00000 -0.00001 -0.00001 1.92474 R2 2.80062 -0.00000 -0.00000 -0.00004 -0.00004 2.80058 R3 1.92426 -0.00000 -0.00000 -0.00001 -0.00001 1.92424 R4 1.92475 0.00000 -0.00000 -0.00001 -0.00001 1.92474 R5 1.92426 -0.00000 -0.00000 -0.00001 -0.00001 1.92425 A1 1.81820 -0.00003 0.00004 0.00001 0.00005 1.81825 A2 1.80486 -0.00010 0.00011 -0.00001 0.00010 1.80496 A3 1.82880 -0.00003 0.00005 0.00003 0.00008 1.82889 A4 1.81821 -0.00003 0.00004 0.00001 0.00005 1.81825 A5 1.82881 -0.00003 0.00005 0.00003 0.00008 1.82889 A6 1.80486 -0.00010 0.00011 -0.00001 0.00010 1.80496 D1 1.46607 0.00024 0.00000 0.00000 0.00000 1.46608 D2 -2.92685 0.00012 0.00015 0.00001 0.00016 -2.92669 D3 -2.92685 0.00012 0.00015 0.00001 0.00016 -2.92670 D4 -1.03659 -0.00001 0.00030 0.00001 0.00032 -1.03628 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000161 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-3.124577D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,3) 1.482 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0183 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0185 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0183 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.1752 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.4106 -DE/DX = -0.0001 ! ! A3 A(3,2,5) 104.7827 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.1755 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.783 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.4107 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 83.9999 -DE/DX = 0.0002 ! ! D2 D(1,2,3,6) -167.6961 -DE/DX = 0.0001 ! ! D3 D(5,2,3,4) -167.6964 -DE/DX = 0.0001 ! ! D4 D(5,2,3,6) -59.3925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00246764 RMS(Int)= 0.00303811 Iteration 2 RMS(Cart)= 0.00001035 RMS(Int)= 0.00303809 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303809 Iteration 1 RMS(Cart)= 0.00112164 RMS(Int)= 0.00138178 Iteration 2 RMS(Cart)= 0.00051024 RMS(Int)= 0.00154374 Iteration 3 RMS(Cart)= 0.00023225 RMS(Int)= 0.00170653 Iteration 4 RMS(Cart)= 0.00010574 RMS(Int)= 0.00179390 Iteration 5 RMS(Cart)= 0.00004815 RMS(Int)= 0.00183598 Iteration 6 RMS(Cart)= 0.00002192 RMS(Int)= 0.00185557 Iteration 7 RMS(Cart)= 0.00000998 RMS(Int)= 0.00186458 Iteration 8 RMS(Cart)= 0.00000455 RMS(Int)= 0.00186870 Iteration 9 RMS(Cart)= 0.00000207 RMS(Int)= 0.00187058 Iteration 10 RMS(Cart)= 0.00000094 RMS(Int)= 0.00187144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.040296 -0.588822 -0.022141 2 7 0 0.069042 0.057522 0.757404 3 7 0 1.500929 -0.057520 1.121821 4 1 0 1.969623 0.588821 0.489384 5 1 0 -0.427630 -0.409525 1.513744 6 1 0 1.575620 0.409524 2.023574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018531 0.000000 3 N 1.991558 1.482003 0.000000 4 H 2.385011 1.991562 1.018532 0.000000 5 H 1.594089 1.018267 1.999213 2.791564 0.000000 6 H 2.791564 1.999217 1.018267 1.594091 2.223461 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.2529014 24.3728403 22.7733149 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9741983780 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000581 0.002975 -0.002274 Rot= 1.000000 -0.000196 0.000000 0.000769 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908139115 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000009445 0.000109376 -0.000405246 2 7 -0.000224338 -0.000798022 -0.000139708 3 7 0.000263884 0.000798025 -0.000015720 4 1 0.000201827 -0.000108974 -0.000351230 5 1 -0.000222837 0.000369209 0.000428720 6 1 -0.000009091 -0.000369614 0.000483185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798025 RMS 0.000373095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618942 RMS 0.000313013 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 86 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45241 R2 0.00394 0.30253 R3 0.00310 0.00989 0.44698 R4 0.00688 0.00394 0.00310 0.45241 R5 0.00310 0.00989 0.00145 0.00310 0.44697 A1 -0.00490 0.04526 0.00215 -0.00490 0.00214 A2 0.00387 -0.03053 0.01157 0.00388 0.01158 A3 0.01077 0.05460 0.01185 0.01077 0.01185 A4 -0.00490 0.04526 0.00215 -0.00490 0.00215 A5 0.01077 0.05460 0.01185 0.01077 0.01185 A6 0.00387 -0.03053 0.01158 0.00388 0.01158 D1 -0.01209 -0.03474 -0.00653 -0.01209 -0.00652 D2 -0.00135 -0.00474 -0.00150 -0.00135 -0.00150 D3 -0.00135 -0.00474 -0.00150 -0.00135 -0.00150 D4 0.00938 0.02526 0.00353 0.00938 0.00352 A1 A2 A3 A4 A5 A1 0.16988 A2 -0.01509 0.12667 A3 -0.01177 -0.03751 0.17123 A4 0.00988 -0.01509 -0.01177 0.16988 A5 -0.01177 -0.03751 0.01124 -0.01177 0.17124 A6 -0.01508 -0.03334 -0.03751 -0.01508 -0.03752 D1 -0.00279 -0.00980 -0.01901 -0.00279 -0.01902 D2 0.00138 -0.00260 -0.00112 0.00138 -0.00112 D3 0.00139 -0.00260 -0.00113 0.00139 -0.00113 D4 0.00555 0.00459 0.01676 0.00555 0.01677 A6 D1 D2 D3 D4 A6 0.12666 D1 -0.00980 0.02705 D2 -0.00260 0.00145 0.00251 D3 -0.00260 0.00145 0.00021 0.00251 D4 0.00459 -0.02185 -0.00104 -0.00104 0.02207 ITU= 0 Eigenvalues --- 0.02615 0.06708 0.13240 0.16000 0.16000 Eigenvalues --- 0.20181 0.36960 0.44553 0.44553 0.44742 Eigenvalues --- 0.468141000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.26036972D-05 EMin= 2.61531970D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00549768 RMS(Int)= 0.00003654 Iteration 2 RMS(Cart)= 0.00003501 RMS(Int)= 0.00000862 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000862 Iteration 1 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92475 0.00024 0.00000 -0.00007 -0.00007 1.92467 R2 2.80058 0.00044 0.00000 -0.00034 -0.00034 2.80024 R3 1.92424 0.00026 0.00000 -0.00011 -0.00011 1.92413 R4 1.92475 0.00024 0.00000 -0.00007 -0.00007 1.92467 R5 1.92425 0.00026 0.00000 -0.00011 -0.00011 1.92413 A1 1.81590 0.00022 0.00000 0.00246 0.00246 1.81836 A2 1.79781 0.00033 0.00000 0.00773 0.00771 1.80552 A3 1.82660 0.00025 0.00000 0.00340 0.00339 1.82998 A4 1.81591 0.00022 0.00000 0.00246 0.00246 1.81836 A5 1.82660 0.00025 0.00000 0.00340 0.00339 1.82999 A6 1.79781 0.00033 0.00000 0.00773 0.00771 1.80552 D1 1.48353 -0.00043 0.00000 0.00000 0.00000 1.48353 D2 -2.91869 0.00010 0.00000 0.01048 0.01049 -2.90820 D3 -2.91869 0.00010 0.00000 0.01048 0.01049 -2.90821 D4 -1.03772 0.00062 0.00000 0.02096 0.02097 -1.01675 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.010355 0.001800 NO RMS Displacement 0.005502 0.001200 NO Predicted change in Energy=-1.131942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.039919 -0.592414 -0.023182 2 7 0 0.069300 0.054520 0.755841 3 7 0 1.501450 -0.054519 1.120325 4 1 0 1.969790 0.592413 0.488291 5 1 0 -0.429121 -0.404045 1.516130 6 1 0 1.575789 0.404045 2.026382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018493 0.000000 3 N 1.993178 1.481821 0.000000 4 H 2.388378 1.993182 1.018493 0.000000 5 H 1.598887 1.018207 2.001484 2.793592 0.000000 6 H 2.793592 2.001488 1.018207 1.598888 2.221043 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.3474584 24.3741307 22.7449342 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9675043789 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000494 -0.003852 -0.001926 Rot= 0.999999 0.000253 -0.000000 -0.000995 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908150525 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000061542 -0.000201940 0.000175280 2 7 0.000069685 0.000257278 -0.000175478 3 7 0.000022701 -0.000257279 -0.000187580 4 1 -0.000029895 0.000202403 0.000183500 5 1 -0.000003422 0.000007206 0.000001367 6 1 0.000002472 -0.000007668 0.000002911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257279 RMS 0.000140376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277975 RMS 0.000097196 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 86 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.14D-05 DEPred=-1.13D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 8.4853D-01 8.5585D-02 Trust test= 1.01D+00 RLast= 2.85D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45242 R2 0.00399 0.30265 R3 0.00314 0.00999 0.44704 R4 0.00690 0.00399 0.00314 0.45242 R5 0.00314 0.00999 0.00152 0.00314 0.44704 A1 -0.00489 0.04530 0.00218 -0.00489 0.00218 A2 0.00392 -0.03041 0.01166 0.00392 0.01167 A3 0.01071 0.05452 0.01182 0.01071 0.01182 A4 -0.00489 0.04530 0.00218 -0.00489 0.00218 A5 0.01071 0.05452 0.01182 0.01072 0.01182 A6 0.00392 -0.03041 0.01167 0.00392 0.01167 D1 -0.01214 -0.03489 -0.00665 -0.01214 -0.00665 D2 -0.00139 -0.00481 -0.00154 -0.00139 -0.00154 D3 -0.00139 -0.00481 -0.00154 -0.00139 -0.00154 D4 0.00936 0.02528 0.00357 0.00936 0.00356 A1 A2 A3 A4 A5 A1 0.16988 A2 -0.01505 0.12678 A3 -0.01183 -0.03759 0.17108 A4 0.00988 -0.01505 -0.01183 0.16988 A5 -0.01184 -0.03759 0.01109 -0.01184 0.17109 A6 -0.01504 -0.03322 -0.03759 -0.01504 -0.03760 D1 -0.00283 -0.00994 -0.01886 -0.00283 -0.01887 D2 0.00134 -0.00267 -0.00116 0.00134 -0.00116 D3 0.00135 -0.00267 -0.00116 0.00135 -0.00116 D4 0.00551 0.00460 0.01655 0.00552 0.01655 A6 D1 D2 D3 D4 A6 0.12677 D1 -0.00995 0.02722 D2 -0.00267 0.00156 0.00252 D3 -0.00267 0.00156 0.00022 0.00252 D4 0.00460 -0.02180 -0.00113 -0.00113 0.02185 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02571 0.06658 0.13266 0.16000 0.16000 Eigenvalues --- 0.20186 0.36970 0.44553 0.44553 0.44745 Eigenvalues --- 0.468231000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.57114782D-02 Quartic linear search produced a step of 0.01532. Iteration 1 RMS(Cart)= 0.00009112 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92467 0.00000 -0.00000 -0.00001 -0.00001 1.92466 R2 2.80024 -0.00000 -0.00001 -0.00004 -0.00005 2.80019 R3 1.92413 -0.00000 -0.00000 -0.00001 -0.00001 1.92412 R4 1.92467 0.00000 -0.00000 -0.00001 -0.00001 1.92467 R5 1.92413 -0.00000 -0.00000 -0.00001 -0.00001 1.92412 A1 1.81836 -0.00004 0.00004 0.00001 0.00005 1.81840 A2 1.80552 -0.00011 0.00012 -0.00001 0.00011 1.80563 A3 1.82998 -0.00003 0.00005 0.00004 0.00009 1.83007 A4 1.81836 -0.00004 0.00004 0.00001 0.00005 1.81841 A5 1.82999 -0.00003 0.00005 0.00004 0.00009 1.83008 A6 1.80552 -0.00011 0.00012 -0.00001 0.00011 1.80563 D1 1.48353 0.00028 0.00000 0.00000 0.00000 1.48353 D2 -2.90820 0.00013 0.00016 0.00001 0.00017 -2.90803 D3 -2.90821 0.00013 0.00016 0.00001 0.00017 -2.90804 D4 -1.01675 -0.00001 0.00032 0.00002 0.00034 -1.01641 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000171 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-3.477789D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4818 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0182 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0185 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0182 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.1841 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.4484 -DE/DX = -0.0001 ! ! A3 A(3,2,5) 104.8504 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.1844 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.8507 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.4485 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 84.9999 -DE/DX = 0.0003 ! ! D2 D(1,2,3,6) -166.6277 -DE/DX = 0.0001 ! ! D3 D(5,2,3,4) -166.6279 -DE/DX = 0.0001 ! ! D4 D(5,2,3,6) -58.2555 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00247104 RMS(Int)= 0.00303715 Iteration 2 RMS(Cart)= 0.00001031 RMS(Int)= 0.00303713 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303713 Iteration 1 RMS(Cart)= 0.00112246 RMS(Int)= 0.00138047 Iteration 2 RMS(Cart)= 0.00051029 RMS(Int)= 0.00154226 Iteration 3 RMS(Cart)= 0.00023212 RMS(Int)= 0.00170476 Iteration 4 RMS(Cart)= 0.00010562 RMS(Int)= 0.00179192 Iteration 5 RMS(Cart)= 0.00004806 RMS(Int)= 0.00183387 Iteration 6 RMS(Cart)= 0.00002187 RMS(Int)= 0.00185339 Iteration 7 RMS(Cart)= 0.00000995 RMS(Int)= 0.00186236 Iteration 8 RMS(Cart)= 0.00000453 RMS(Int)= 0.00186646 Iteration 9 RMS(Cart)= 0.00000206 RMS(Int)= 0.00186833 Iteration 10 RMS(Cart)= 0.00000094 RMS(Int)= 0.00186918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.040863 -0.596057 -0.019763 2 7 0 0.069945 0.056818 0.754059 3 7 0 1.501736 -0.056816 1.118451 4 1 0 1.968985 0.596056 0.491744 5 1 0 -0.427871 -0.401747 1.514735 6 1 0 1.575358 0.401746 2.024560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018491 0.000000 3 N 1.991463 1.481797 0.000000 4 H 2.392124 1.991467 1.018492 0.000000 5 H 1.594434 1.018200 1.999851 2.790527 0.000000 6 H 2.790527 1.999855 1.018201 1.594435 2.217758 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.2966625 24.3727490 22.7764283 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9763446199 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000588 0.002956 -0.002302 Rot= 1.000000 -0.000194 -0.000000 0.000764 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908148844 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000018678 0.000083976 -0.000384848 2 7 -0.000217453 -0.000769804 -0.000155597 3 7 0.000265471 0.000769825 -0.000032998 4 1 0.000200135 -0.000083538 -0.000328862 5 1 -0.000223110 0.000371485 0.000423540 6 1 -0.000006365 -0.000371944 0.000478766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769825 RMS 0.000363146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614730 RMS 0.000308000 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 87 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45242 R2 0.00399 0.30265 R3 0.00314 0.00999 0.44704 R4 0.00690 0.00399 0.00314 0.45242 R5 0.00314 0.00999 0.00152 0.00314 0.44704 A1 -0.00489 0.04530 0.00218 -0.00489 0.00218 A2 0.00392 -0.03041 0.01166 0.00392 0.01167 A3 0.01071 0.05452 0.01182 0.01071 0.01182 A4 -0.00489 0.04530 0.00218 -0.00489 0.00218 A5 0.01071 0.05452 0.01182 0.01072 0.01182 A6 0.00392 -0.03041 0.01167 0.00392 0.01167 D1 -0.01214 -0.03489 -0.00665 -0.01214 -0.00665 D2 -0.00139 -0.00481 -0.00154 -0.00139 -0.00154 D3 -0.00139 -0.00481 -0.00154 -0.00139 -0.00154 D4 0.00936 0.02528 0.00357 0.00936 0.00356 A1 A2 A3 A4 A5 A1 0.16988 A2 -0.01505 0.12678 A3 -0.01183 -0.03759 0.17108 A4 0.00988 -0.01505 -0.01183 0.16988 A5 -0.01184 -0.03759 0.01109 -0.01184 0.17109 A6 -0.01504 -0.03322 -0.03759 -0.01504 -0.03760 D1 -0.00283 -0.00994 -0.01886 -0.00283 -0.01887 D2 0.00134 -0.00267 -0.00116 0.00134 -0.00116 D3 0.00135 -0.00267 -0.00116 0.00135 -0.00116 D4 0.00551 0.00460 0.01655 0.00552 0.01655 A6 D1 D2 D3 D4 A6 0.12677 D1 -0.00995 0.02722 D2 -0.00267 0.00156 0.00252 D3 -0.00267 0.00156 0.00022 0.00252 D4 0.00460 -0.02180 -0.00113 -0.00113 0.02185 ITU= 0 Eigenvalues --- 0.02579 0.06699 0.13248 0.16000 0.16000 Eigenvalues --- 0.20184 0.36954 0.44553 0.44553 0.44746 Eigenvalues --- 0.468241000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.27505189D-05 EMin= 2.57862389D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00555249 RMS(Int)= 0.00003738 Iteration 2 RMS(Cart)= 0.00003591 RMS(Int)= 0.00000893 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000893 Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92467 0.00024 0.00000 -0.00008 -0.00008 1.92459 R2 2.80019 0.00045 0.00000 -0.00038 -0.00038 2.79981 R3 1.92412 0.00026 0.00000 -0.00012 -0.00012 1.92400 R4 1.92467 0.00024 0.00000 -0.00008 -0.00008 1.92459 R5 1.92412 0.00026 0.00000 -0.00012 -0.00012 1.92400 A1 1.81605 0.00022 0.00000 0.00251 0.00251 1.81856 A2 1.79848 0.00031 0.00000 0.00778 0.00776 1.80624 A3 1.82778 0.00025 0.00000 0.00347 0.00346 1.83124 A4 1.81606 0.00022 0.00000 0.00251 0.00251 1.81856 A5 1.82778 0.00025 0.00000 0.00347 0.00346 1.83125 A6 1.79848 0.00031 0.00000 0.00778 0.00776 1.80624 D1 1.50098 -0.00040 0.00000 0.00000 0.00000 1.50098 D2 -2.90003 0.00011 0.00000 0.01059 0.01060 -2.88944 D3 -2.90004 0.00011 0.00000 0.01059 0.01060 -2.88944 D4 -1.01787 0.00061 0.00000 0.02118 0.02119 -0.99668 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.010509 0.001800 NO RMS Displacement 0.005557 0.001200 NO Predicted change in Energy=-1.139444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.040465 -0.599698 -0.020769 2 7 0 0.070206 0.053769 0.752517 3 7 0 1.502244 -0.053768 1.116973 4 1 0 1.969116 0.599697 0.490671 5 1 0 -0.429413 -0.396186 1.517058 6 1 0 1.575602 0.396185 2.027336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018449 0.000000 3 N 1.993100 1.481596 0.000000 4 H 2.395524 1.993103 1.018449 0.000000 5 H 1.599252 1.018135 2.002153 2.792524 0.000000 6 H 2.792524 2.002157 1.018136 1.599253 2.215473 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.3961516 24.3740103 22.7482668 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9698288119 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000488 -0.003910 -0.001901 Rot= 0.999999 0.000257 -0.000000 -0.001010 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908160334 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000069561 -0.000226130 0.000199944 2 7 0.000078598 0.000289200 -0.000200028 3 7 0.000026610 -0.000289190 -0.000213420 4 1 -0.000034657 0.000226625 0.000209012 5 1 -0.000003611 0.000007492 0.000001431 6 1 0.000002621 -0.000007997 0.000003060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289200 RMS 0.000158476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314112 RMS 0.000109786 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 87 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.15D-05 DEPred=-1.14D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 8.4853D-01 8.6462D-02 Trust test= 1.01D+00 RLast= 2.88D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45244 R2 0.00405 0.30279 R3 0.00318 0.01009 0.44711 R4 0.00691 0.00405 0.00318 0.45244 R5 0.00318 0.01009 0.00158 0.00318 0.44711 A1 -0.00488 0.04535 0.00222 -0.00488 0.00222 A2 0.00397 -0.03029 0.01175 0.00397 0.01176 A3 0.01066 0.05444 0.01178 0.01066 0.01179 A4 -0.00487 0.04535 0.00222 -0.00488 0.00222 A5 0.01066 0.05445 0.01178 0.01066 0.01179 A6 0.00397 -0.03028 0.01176 0.00397 0.01177 D1 -0.01220 -0.03505 -0.00678 -0.01220 -0.00678 D2 -0.00143 -0.00488 -0.00159 -0.00143 -0.00159 D3 -0.00143 -0.00488 -0.00158 -0.00143 -0.00159 D4 0.00934 0.02530 0.00361 0.00934 0.00360 A1 A2 A3 A4 A5 A1 0.16989 A2 -0.01501 0.12690 A3 -0.01190 -0.03767 0.17093 A4 0.00989 -0.01501 -0.01190 0.16989 A5 -0.01191 -0.03767 0.01093 -0.01191 0.17094 A6 -0.01500 -0.03311 -0.03767 -0.01500 -0.03768 D1 -0.00287 -0.01009 -0.01870 -0.00287 -0.01871 D2 0.00130 -0.00274 -0.00119 0.00130 -0.00119 D3 0.00131 -0.00274 -0.00119 0.00131 -0.00119 D4 0.00547 0.00460 0.01632 0.00548 0.01633 A6 D1 D2 D3 D4 A6 0.12689 D1 -0.01010 0.02740 D2 -0.00274 0.00167 0.00253 D3 -0.00274 0.00167 0.00023 0.00253 D4 0.00461 -0.02176 -0.00122 -0.00121 0.02163 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02533 0.06648 0.13274 0.16000 0.16000 Eigenvalues --- 0.20190 0.36965 0.44553 0.44553 0.44749 Eigenvalues --- 0.468341000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.53314665D-02 Quartic linear search produced a step of 0.01605. Iteration 1 RMS(Cart)= 0.00009644 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92459 0.00000 -0.00000 -0.00001 -0.00001 1.92458 R2 2.79981 -0.00000 -0.00001 -0.00004 -0.00005 2.79976 R3 1.92400 -0.00000 -0.00000 -0.00001 -0.00001 1.92398 R4 1.92459 0.00000 -0.00000 -0.00001 -0.00001 1.92458 R5 1.92400 -0.00000 -0.00000 -0.00001 -0.00001 1.92399 A1 1.81856 -0.00004 0.00004 0.00001 0.00005 1.81861 A2 1.80624 -0.00013 0.00012 -0.00001 0.00012 1.80635 A3 1.83124 -0.00003 0.00006 0.00004 0.00009 1.83133 A4 1.81856 -0.00004 0.00004 0.00001 0.00005 1.81861 A5 1.83125 -0.00003 0.00006 0.00004 0.00009 1.83134 A6 1.80624 -0.00013 0.00012 -0.00001 0.00012 1.80635 D1 1.50098 0.00031 0.00000 0.00000 0.00000 1.50098 D2 -2.88944 0.00015 0.00017 0.00001 0.00018 -2.88926 D3 -2.88944 0.00015 0.00017 0.00001 0.00018 -2.88926 D4 -0.99668 -0.00002 0.00034 0.00002 0.00036 -0.99632 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000182 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-3.872502D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0184 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4816 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0181 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0184 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0181 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.1957 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.4898 -DE/DX = -0.0001 ! ! A3 A(3,2,5) 104.9224 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.1959 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.9227 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.4898 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 85.9999 -DE/DX = 0.0003 ! ! D2 D(1,2,3,6) -165.5527 -DE/DX = 0.0001 ! ! D3 D(5,2,3,4) -165.5528 -DE/DX = 0.0001 ! ! D4 D(5,2,3,6) -57.1054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00247456 RMS(Int)= 0.00303609 Iteration 2 RMS(Cart)= 0.00001029 RMS(Int)= 0.00303608 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303608 Iteration 1 RMS(Cart)= 0.00112326 RMS(Int)= 0.00137904 Iteration 2 RMS(Cart)= 0.00051030 RMS(Int)= 0.00154064 Iteration 3 RMS(Cart)= 0.00023196 RMS(Int)= 0.00170283 Iteration 4 RMS(Cart)= 0.00010547 RMS(Int)= 0.00178976 Iteration 5 RMS(Cart)= 0.00004796 RMS(Int)= 0.00183156 Iteration 6 RMS(Cart)= 0.00002181 RMS(Int)= 0.00185100 Iteration 7 RMS(Cart)= 0.00000992 RMS(Int)= 0.00185992 Iteration 8 RMS(Cart)= 0.00000451 RMS(Int)= 0.00186400 Iteration 9 RMS(Cart)= 0.00000205 RMS(Int)= 0.00186586 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00186670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.041413 -0.603312 -0.017317 2 7 0 0.070854 0.056052 0.750713 3 7 0 1.502538 -0.056051 1.115078 4 1 0 1.968298 0.603312 0.494156 5 1 0 -0.428131 -0.393898 1.515660 6 1 0 1.575144 0.393898 2.025496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018447 0.000000 3 N 1.991380 1.481569 0.000000 4 H 2.399267 1.991383 1.018447 0.000000 5 H 1.594811 1.018129 2.000522 2.789402 0.000000 6 H 2.789402 2.000525 1.018129 1.594812 2.212162 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.3444092 24.3727022 22.7798736 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9787099179 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000595 0.002936 -0.002330 Rot= 1.000000 -0.000193 -0.000000 0.000759 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908159792 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000028609 0.000056665 -0.000361991 2 7 -0.000209942 -0.000738899 -0.000173825 3 7 0.000267619 0.000738941 -0.000052613 4 1 0.000197893 -0.000056211 -0.000304017 5 1 -0.000223416 0.000373627 0.000418215 6 1 -0.000003544 -0.000374123 0.000474231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738941 RMS 0.000352750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610101 RMS 0.000302828 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 88 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45244 R2 0.00405 0.30279 R3 0.00318 0.01009 0.44711 R4 0.00691 0.00405 0.00318 0.45244 R5 0.00318 0.01009 0.00158 0.00318 0.44711 A1 -0.00488 0.04535 0.00222 -0.00488 0.00222 A2 0.00397 -0.03029 0.01175 0.00397 0.01176 A3 0.01066 0.05444 0.01178 0.01066 0.01179 A4 -0.00487 0.04535 0.00222 -0.00488 0.00222 A5 0.01066 0.05445 0.01178 0.01066 0.01179 A6 0.00397 -0.03028 0.01176 0.00397 0.01177 D1 -0.01220 -0.03505 -0.00678 -0.01220 -0.00678 D2 -0.00143 -0.00488 -0.00159 -0.00143 -0.00159 D3 -0.00143 -0.00488 -0.00158 -0.00143 -0.00159 D4 0.00934 0.02530 0.00361 0.00934 0.00360 A1 A2 A3 A4 A5 A1 0.16989 A2 -0.01501 0.12690 A3 -0.01190 -0.03767 0.17093 A4 0.00989 -0.01501 -0.01190 0.16989 A5 -0.01191 -0.03767 0.01093 -0.01191 0.17094 A6 -0.01500 -0.03311 -0.03767 -0.01500 -0.03768 D1 -0.00287 -0.01009 -0.01870 -0.00287 -0.01871 D2 0.00130 -0.00274 -0.00119 0.00130 -0.00119 D3 0.00131 -0.00274 -0.00119 0.00131 -0.00119 D4 0.00547 0.00460 0.01632 0.00548 0.01633 A6 D1 D2 D3 D4 A6 0.12689 D1 -0.01010 0.02740 D2 -0.00274 0.00167 0.00253 D3 -0.00274 0.00167 0.00023 0.00253 D4 0.00461 -0.02176 -0.00122 -0.00121 0.02163 ITU= 0 Eigenvalues --- 0.02541 0.06689 0.13257 0.16000 0.16000 Eigenvalues --- 0.20188 0.36949 0.44553 0.44553 0.44750 Eigenvalues --- 0.468351000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.29004858D-05 EMin= 2.54063904D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00561039 RMS(Int)= 0.00003827 Iteration 2 RMS(Cart)= 0.00003686 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000926 Iteration 1 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92459 0.00024 0.00000 -0.00009 -0.00009 1.92450 R2 2.79976 0.00045 0.00000 -0.00042 -0.00042 2.79934 R3 1.92398 0.00026 0.00000 -0.00013 -0.00013 1.92385 R4 1.92459 0.00024 0.00000 -0.00009 -0.00009 1.92450 R5 1.92399 0.00026 0.00000 -0.00013 -0.00013 1.92385 A1 1.81625 0.00022 0.00000 0.00257 0.00256 1.81881 A2 1.79922 0.00029 0.00000 0.00783 0.00781 1.80703 A3 1.82904 0.00024 0.00000 0.00355 0.00354 1.83258 A4 1.81625 0.00022 0.00000 0.00257 0.00256 1.81881 A5 1.82904 0.00024 0.00000 0.00354 0.00354 1.83258 A6 1.79922 0.00029 0.00000 0.00783 0.00780 1.80703 D1 1.51843 -0.00036 0.00000 0.00000 0.00000 1.51843 D2 -2.88127 0.00012 0.00000 0.01070 0.01071 -2.87056 D3 -2.88127 0.00012 0.00000 0.01070 0.01071 -2.87056 D4 -0.99779 0.00061 0.00000 0.02140 0.02142 -0.97637 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.010669 0.001800 NO RMS Displacement 0.005616 0.001200 NO Predicted change in Energy=-1.147123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.040993 -0.607005 -0.018286 2 7 0 0.071119 0.052955 0.749194 3 7 0 1.503031 -0.052954 1.113617 4 1 0 1.968392 0.607004 0.493104 5 1 0 -0.429726 -0.388253 1.517917 6 1 0 1.575466 0.388253 2.028240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018401 0.000000 3 N 1.993035 1.481349 0.000000 4 H 2.402699 1.993037 1.018401 0.000000 5 H 1.599651 1.018059 2.002856 2.791370 0.000000 6 H 2.791370 2.002860 1.018060 1.599651 2.210020 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.4490028 24.3739373 22.7519516 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9723825891 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000482 -0.003970 -0.001876 Rot= 0.999999 0.000261 -0.000000 -0.001026 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908171365 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000078309 -0.000252223 0.000227163 2 7 0.000088291 0.000323650 -0.000227123 3 7 0.000031051 -0.000323627 -0.000241863 4 1 -0.000039996 0.000252731 0.000237109 5 1 -0.000003806 0.000007794 0.000001502 6 1 0.000002769 -0.000008325 0.000003212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323650 RMS 0.000178191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353569 RMS 0.000123525 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 88 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.16D-05 DEPred=-1.15D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 8.4853D-01 8.7381D-02 Trust test= 1.01D+00 RLast= 2.91D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45246 R2 0.00410 0.30295 R3 0.00322 0.01019 0.44718 R4 0.00693 0.00410 0.00322 0.45246 R5 0.00322 0.01019 0.00165 0.00322 0.44718 A1 -0.00486 0.04540 0.00226 -0.00487 0.00226 A2 0.00401 -0.03015 0.01185 0.00402 0.01185 A3 0.01060 0.05437 0.01175 0.01060 0.01175 A4 -0.00486 0.04540 0.00226 -0.00487 0.00226 A5 0.01060 0.05437 0.01175 0.01061 0.01175 A6 0.00402 -0.03015 0.01185 0.00402 0.01186 D1 -0.01225 -0.03524 -0.00691 -0.01225 -0.00690 D2 -0.00146 -0.00496 -0.00163 -0.00146 -0.00163 D3 -0.00146 -0.00495 -0.00163 -0.00147 -0.00163 D4 0.00933 0.02533 0.00364 0.00932 0.00364 A1 A2 A3 A4 A5 A1 0.16989 A2 -0.01497 0.12701 A3 -0.01197 -0.03775 0.17077 A4 0.00989 -0.01497 -0.01197 0.16989 A5 -0.01198 -0.03775 0.01078 -0.01198 0.17078 A6 -0.01496 -0.03299 -0.03776 -0.01496 -0.03776 D1 -0.00291 -0.01024 -0.01854 -0.00291 -0.01855 D2 0.00126 -0.00282 -0.00122 0.00126 -0.00122 D3 0.00127 -0.00282 -0.00122 0.00127 -0.00123 D4 0.00543 0.00461 0.01610 0.00544 0.01610 A6 D1 D2 D3 D4 A6 0.12700 D1 -0.01025 0.02759 D2 -0.00282 0.00179 0.00254 D3 -0.00282 0.00179 0.00024 0.00254 D4 0.00462 -0.02172 -0.00131 -0.00131 0.02141 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02494 0.06637 0.13283 0.16000 0.16000 Eigenvalues --- 0.20194 0.36961 0.44553 0.44553 0.44753 Eigenvalues --- 0.468451000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.49384699D-02 Quartic linear search produced a step of 0.01681. Iteration 1 RMS(Cart)= 0.00010213 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92450 0.00000 -0.00000 -0.00001 -0.00001 1.92449 R2 2.79934 -0.00000 -0.00001 -0.00005 -0.00005 2.79929 R3 1.92385 -0.00000 -0.00000 -0.00001 -0.00001 1.92384 R4 1.92450 0.00000 -0.00000 -0.00001 -0.00001 1.92449 R5 1.92385 -0.00000 -0.00000 -0.00001 -0.00001 1.92384 A1 1.81881 -0.00005 0.00004 0.00001 0.00006 1.81886 A2 1.80703 -0.00014 0.00013 -0.00001 0.00012 1.80715 A3 1.83258 -0.00004 0.00006 0.00004 0.00010 1.83267 A4 1.81881 -0.00005 0.00004 0.00001 0.00006 1.81887 A5 1.83258 -0.00004 0.00006 0.00004 0.00010 1.83268 A6 1.80703 -0.00014 0.00013 -0.00001 0.00012 1.80715 D1 1.51843 0.00035 0.00000 0.00000 0.00000 1.51844 D2 -2.87056 0.00017 0.00018 0.00001 0.00019 -2.87037 D3 -2.87056 0.00017 0.00018 0.00001 0.00019 -2.87037 D4 -0.97637 -0.00002 0.00036 0.00002 0.00038 -0.97599 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-4.313334D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0184 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4813 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0181 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0184 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0181 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.2099 -DE/DX = 0.0 ! ! A2 A(1,2,5) 103.535 -DE/DX = -0.0001 ! ! A3 A(3,2,5) 104.9989 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.2102 -DE/DX = 0.0 ! ! A5 A(2,3,6) 104.9991 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.5349 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 86.9999 -DE/DX = 0.0004 ! ! D2 D(1,2,3,6) -164.4708 -DE/DX = 0.0002 ! ! D3 D(5,2,3,4) -164.4709 -DE/DX = 0.0002 ! ! D4 D(5,2,3,6) -55.9417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00247823 RMS(Int)= 0.00303494 Iteration 2 RMS(Cart)= 0.00001026 RMS(Int)= 0.00303492 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303492 Iteration 1 RMS(Cart)= 0.00112405 RMS(Int)= 0.00137747 Iteration 2 RMS(Cart)= 0.00051027 RMS(Int)= 0.00153887 Iteration 3 RMS(Cart)= 0.00023178 RMS(Int)= 0.00170072 Iteration 4 RMS(Cart)= 0.00010531 RMS(Int)= 0.00178739 Iteration 5 RMS(Cart)= 0.00004785 RMS(Int)= 0.00182903 Iteration 6 RMS(Cart)= 0.00002175 RMS(Int)= 0.00184839 Iteration 7 RMS(Cart)= 0.00000988 RMS(Int)= 0.00185727 Iteration 8 RMS(Cart)= 0.00000449 RMS(Int)= 0.00186132 Iteration 9 RMS(Cart)= 0.00000204 RMS(Int)= 0.00186317 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00186401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.041943 -0.610590 -0.014800 2 7 0 0.071770 0.055223 0.747366 3 7 0 1.503333 -0.055223 1.111700 4 1 0 1.967560 0.610590 0.496621 5 1 0 -0.428410 -0.385976 1.516517 6 1 0 1.574980 0.385976 2.026381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018399 0.000000 3 N 1.991310 1.481320 0.000000 4 H 2.406436 1.991312 1.018399 0.000000 5 H 1.595224 1.018052 2.001226 2.788190 0.000000 6 H 2.788190 2.001229 1.018053 1.595224 2.206682 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.3962561 24.3727164 22.7836714 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9813070746 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000602 0.002916 -0.002358 Rot= 1.000000 -0.000192 -0.000000 0.000753 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908172068 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000039300 0.000027296 -0.000336427 2 7 -0.000201747 -0.000705093 -0.000194637 3 7 0.000270392 0.000705156 -0.000074808 4 1 0.000195034 -0.000026844 -0.000276453 5 1 -0.000223753 0.000375629 0.000412746 6 1 -0.000000627 -0.000376144 0.000469578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705156 RMS 0.000342041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605014 RMS 0.000297583 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 89 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45246 R2 0.00410 0.30295 R3 0.00322 0.01019 0.44718 R4 0.00693 0.00410 0.00322 0.45246 R5 0.00322 0.01019 0.00165 0.00322 0.44718 A1 -0.00486 0.04540 0.00226 -0.00487 0.00226 A2 0.00401 -0.03015 0.01185 0.00402 0.01185 A3 0.01060 0.05437 0.01175 0.01060 0.01175 A4 -0.00486 0.04540 0.00226 -0.00487 0.00226 A5 0.01060 0.05437 0.01175 0.01061 0.01175 A6 0.00402 -0.03015 0.01185 0.00402 0.01186 D1 -0.01225 -0.03524 -0.00691 -0.01225 -0.00690 D2 -0.00146 -0.00496 -0.00163 -0.00146 -0.00163 D3 -0.00146 -0.00495 -0.00163 -0.00147 -0.00163 D4 0.00933 0.02533 0.00364 0.00932 0.00364 A1 A2 A3 A4 A5 A1 0.16989 A2 -0.01497 0.12701 A3 -0.01197 -0.03775 0.17077 A4 0.00989 -0.01497 -0.01197 0.16989 A5 -0.01198 -0.03775 0.01078 -0.01198 0.17078 A6 -0.01496 -0.03299 -0.03776 -0.01496 -0.03776 D1 -0.00291 -0.01024 -0.01854 -0.00291 -0.01855 D2 0.00126 -0.00282 -0.00122 0.00126 -0.00122 D3 0.00127 -0.00282 -0.00122 0.00127 -0.00123 D4 0.00543 0.00461 0.01610 0.00544 0.01610 A6 D1 D2 D3 D4 A6 0.12700 D1 -0.01025 0.02759 D2 -0.00282 0.00179 0.00254 D3 -0.00282 0.00179 0.00024 0.00254 D4 0.00462 -0.02172 -0.00131 -0.00131 0.02141 ITU= 0 Eigenvalues --- 0.02501 0.06678 0.13265 0.16000 0.16000 Eigenvalues --- 0.20192 0.36945 0.44553 0.44553 0.44755 Eigenvalues --- 0.468461000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.30536129D-05 EMin= 2.50135454D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00567155 RMS(Int)= 0.00003922 Iteration 2 RMS(Cart)= 0.00003787 RMS(Int)= 0.00000961 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000961 Iteration 1 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92449 0.00024 0.00000 -0.00009 -0.00009 1.92440 R2 2.79929 0.00046 0.00000 -0.00046 -0.00046 2.79883 R3 1.92384 0.00026 0.00000 -0.00014 -0.00014 1.92370 R4 1.92449 0.00024 0.00000 -0.00010 -0.00010 1.92440 R5 1.92384 0.00026 0.00000 -0.00014 -0.00014 1.92370 A1 1.81649 0.00022 0.00000 0.00262 0.00261 1.81910 A2 1.80003 0.00028 0.00000 0.00788 0.00786 1.80788 A3 1.83038 0.00024 0.00000 0.00362 0.00362 1.83399 A4 1.81650 0.00022 0.00000 0.00262 0.00261 1.81911 A5 1.83038 0.00024 0.00000 0.00362 0.00362 1.83400 A6 1.80003 0.00028 0.00000 0.00788 0.00786 1.80788 D1 1.53589 -0.00032 0.00000 0.00000 0.00000 1.53589 D2 -2.86238 0.00014 0.00000 0.01082 0.01083 -2.85155 D3 -2.86238 0.00014 0.00000 0.01082 0.01083 -2.85155 D4 -0.97746 0.00061 0.00000 0.02164 0.02166 -0.95580 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.010834 0.001800 NO RMS Displacement 0.005677 0.001200 NO Predicted change in Energy=-1.154982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.041499 -0.614335 -0.015732 2 7 0 0.072040 0.052076 0.745871 3 7 0 1.503811 -0.052075 1.110258 4 1 0 1.967615 0.614334 0.495590 5 1 0 -0.430063 -0.380243 1.518705 6 1 0 1.575385 0.380243 2.029093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018348 0.000000 3 N 1.992981 1.481079 0.000000 4 H 2.409901 1.992983 1.018348 0.000000 5 H 1.600086 1.017978 2.003594 2.790127 0.000000 6 H 2.790127 2.003597 1.017978 1.600086 2.204690 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.5061358 24.3739291 22.7560112 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9751795794 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000475 -0.004032 -0.001849 Rot= 0.999999 0.000265 -0.000000 -0.001042 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908183726 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000087846 -0.000280363 0.000257185 2 7 0.000098825 0.000360828 -0.000257009 3 7 0.000036087 -0.000360793 -0.000273158 4 1 -0.000045977 0.000280866 0.000268036 5 1 -0.000004006 0.000008111 0.000001579 6 1 0.000002917 -0.000008649 0.000003367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360828 RMS 0.000199665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396650 RMS 0.000138516 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 89 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.17D-05 DEPred=-1.15D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 8.4853D-01 8.8347D-02 Trust test= 1.01D+00 RLast= 2.94D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45248 R2 0.00417 0.30313 R3 0.00326 0.01030 0.44725 R4 0.00695 0.00417 0.00326 0.45247 R5 0.00326 0.01030 0.00172 0.00326 0.44724 A1 -0.00485 0.04546 0.00229 -0.00486 0.00229 A2 0.00406 -0.03001 0.01194 0.00406 0.01194 A3 0.01055 0.05430 0.01172 0.01055 0.01172 A4 -0.00485 0.04546 0.00230 -0.00486 0.00230 A5 0.01055 0.05430 0.01172 0.01055 0.01172 A6 0.00406 -0.03000 0.01194 0.00407 0.01195 D1 -0.01231 -0.03544 -0.00704 -0.01231 -0.00703 D2 -0.00150 -0.00504 -0.00168 -0.00150 -0.00168 D3 -0.00150 -0.00504 -0.00168 -0.00150 -0.00168 D4 0.00931 0.02537 0.00368 0.00930 0.00368 A1 A2 A3 A4 A5 A1 0.16990 A2 -0.01493 0.12713 A3 -0.01205 -0.03784 0.17061 A4 0.00990 -0.01493 -0.01205 0.16990 A5 -0.01205 -0.03784 0.01061 -0.01205 0.17062 A6 -0.01492 -0.03288 -0.03784 -0.01492 -0.03784 D1 -0.00295 -0.01040 -0.01838 -0.00296 -0.01839 D2 0.00121 -0.00289 -0.00125 0.00121 -0.00126 D3 0.00122 -0.00289 -0.00126 0.00122 -0.00126 D4 0.00539 0.00462 0.01587 0.00539 0.01587 A6 D1 D2 D3 D4 A6 0.12712 D1 -0.01040 0.02779 D2 -0.00289 0.00191 0.00255 D3 -0.00289 0.00191 0.00025 0.00255 D4 0.00462 -0.02167 -0.00140 -0.00140 0.02118 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02453 0.06625 0.13292 0.16000 0.16000 Eigenvalues --- 0.20199 0.36958 0.44553 0.44553 0.44758 Eigenvalues --- 0.468561000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.45324915D-02 Quartic linear search produced a step of 0.01762. Iteration 1 RMS(Cart)= 0.00010818 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92440 0.00000 -0.00000 -0.00001 -0.00001 1.92439 R2 2.79883 -0.00000 -0.00001 -0.00005 -0.00006 2.79877 R3 1.92370 -0.00000 -0.00000 -0.00001 -0.00001 1.92369 R4 1.92440 0.00000 -0.00000 -0.00001 -0.00001 1.92439 R5 1.92370 -0.00000 -0.00000 -0.00001 -0.00001 1.92369 A1 1.81910 -0.00005 0.00005 0.00001 0.00006 1.81916 A2 1.80788 -0.00016 0.00014 -0.00001 0.00013 1.80801 A3 1.83399 -0.00004 0.00006 0.00004 0.00010 1.83410 A4 1.81911 -0.00005 0.00005 0.00001 0.00006 1.81917 A5 1.83400 -0.00004 0.00006 0.00004 0.00010 1.83410 A6 1.80788 -0.00016 0.00014 -0.00001 0.00013 1.80801 D1 1.53589 0.00040 0.00000 0.00000 0.00000 1.53589 D2 -2.85155 0.00019 0.00019 0.00001 0.00020 -2.85135 D3 -2.85155 0.00019 0.00019 0.00001 0.00020 -2.85135 D4 -0.95580 -0.00002 0.00038 0.00002 0.00040 -0.95540 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000205 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-4.805033D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0183 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4811 -DE/DX = 0.0 ! ! R3 R(2,5) 1.018 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0183 -DE/DX = 0.0 ! ! R5 R(3,6) 1.018 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.2269 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 103.5841 -DE/DX = -0.0002 ! ! A3 A(3,2,5) 105.0801 -DE/DX = 0.0 ! ! A4 A(2,3,4) 104.2271 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 105.0803 -DE/DX = 0.0 ! ! A6 A(4,3,6) 103.584 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 87.9999 -DE/DX = 0.0004 ! ! D2 D(1,2,3,6) -163.3818 -DE/DX = 0.0002 ! ! D3 D(5,2,3,4) -163.3818 -DE/DX = 0.0002 ! ! D4 D(5,2,3,6) -54.7635 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00248203 RMS(Int)= 0.00303369 Iteration 2 RMS(Cart)= 0.00001023 RMS(Int)= 0.00303367 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303367 Iteration 1 RMS(Cart)= 0.00112483 RMS(Int)= 0.00137576 Iteration 2 RMS(Cart)= 0.00051019 RMS(Int)= 0.00153695 Iteration 3 RMS(Cart)= 0.00023155 RMS(Int)= 0.00169843 Iteration 4 RMS(Cart)= 0.00010512 RMS(Int)= 0.00178482 Iteration 5 RMS(Cart)= 0.00004773 RMS(Int)= 0.00182629 Iteration 6 RMS(Cart)= 0.00002167 RMS(Int)= 0.00184555 Iteration 7 RMS(Cart)= 0.00000984 RMS(Int)= 0.00185438 Iteration 8 RMS(Cart)= 0.00000447 RMS(Int)= 0.00185841 Iteration 9 RMS(Cart)= 0.00000203 RMS(Int)= 0.00186024 Iteration 10 RMS(Cart)= 0.00000092 RMS(Int)= 0.00186107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.042451 -0.617892 -0.012212 2 7 0 0.072694 0.054330 0.744021 3 7 0 1.504121 -0.054329 1.108320 4 1 0 1.966769 0.617891 0.499137 5 1 0 -0.428714 -0.377977 1.517303 6 1 0 1.574871 0.377977 2.027217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018346 0.000000 3 N 1.991251 1.481048 0.000000 4 H 2.413628 1.991253 1.018346 0.000000 5 H 1.595673 1.017970 2.001965 2.786889 0.000000 6 H 2.786890 2.001968 1.017971 1.595672 2.201325 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.4523263 24.3728092 22.7878444 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9841500785 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.15D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000609 0.002896 -0.002386 Rot= 1.000000 -0.000190 -0.000000 0.000748 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908185793 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000050808 -0.000004276 -0.000307896 2 7 -0.000192808 -0.000668178 -0.000218290 3 7 0.000273861 0.000668261 -0.000099839 4 1 0.000191490 0.000004709 -0.000245914 5 1 -0.000224117 0.000377481 0.000407131 6 1 0.000002383 -0.000377998 0.000464807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668261 RMS 0.000331227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599428 RMS 0.000292390 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 90 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45248 R2 0.00417 0.30313 R3 0.00326 0.01030 0.44725 R4 0.00695 0.00417 0.00326 0.45247 R5 0.00326 0.01030 0.00172 0.00326 0.44724 A1 -0.00485 0.04546 0.00229 -0.00486 0.00229 A2 0.00406 -0.03001 0.01194 0.00406 0.01194 A3 0.01055 0.05430 0.01172 0.01055 0.01172 A4 -0.00485 0.04546 0.00230 -0.00486 0.00230 A5 0.01055 0.05430 0.01172 0.01055 0.01172 A6 0.00406 -0.03000 0.01194 0.00407 0.01195 D1 -0.01231 -0.03544 -0.00704 -0.01231 -0.00703 D2 -0.00150 -0.00504 -0.00168 -0.00150 -0.00168 D3 -0.00150 -0.00504 -0.00168 -0.00150 -0.00168 D4 0.00931 0.02537 0.00368 0.00930 0.00368 A1 A2 A3 A4 A5 A1 0.16990 A2 -0.01493 0.12713 A3 -0.01205 -0.03784 0.17061 A4 0.00990 -0.01493 -0.01205 0.16990 A5 -0.01205 -0.03784 0.01061 -0.01205 0.17062 A6 -0.01492 -0.03288 -0.03784 -0.01492 -0.03784 D1 -0.00295 -0.01040 -0.01838 -0.00296 -0.01839 D2 0.00121 -0.00289 -0.00125 0.00121 -0.00126 D3 0.00122 -0.00289 -0.00126 0.00122 -0.00126 D4 0.00539 0.00462 0.01587 0.00539 0.01587 A6 D1 D2 D3 D4 A6 0.12712 D1 -0.01040 0.02779 D2 -0.00289 0.00191 0.00255 D3 -0.00289 0.00191 0.00025 0.00255 D4 0.00462 -0.02167 -0.00140 -0.00140 0.02118 ITU= 0 Eigenvalues --- 0.02461 0.06667 0.13275 0.16000 0.16000 Eigenvalues --- 0.20197 0.36942 0.44553 0.44553 0.44759 Eigenvalues --- 0.468581000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.32098076D-05 EMin= 2.46077040D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00573615 RMS(Int)= 0.00004023 Iteration 2 RMS(Cart)= 0.00003894 RMS(Int)= 0.00000998 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000998 Iteration 1 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92439 0.00024 0.00000 -0.00010 -0.00010 1.92429 R2 2.79878 0.00046 0.00000 -0.00050 -0.00050 2.79828 R3 1.92369 0.00026 0.00000 -0.00015 -0.00015 1.92354 R4 1.92439 0.00024 0.00000 -0.00010 -0.00010 1.92429 R5 1.92369 0.00026 0.00000 -0.00015 -0.00015 1.92354 A1 1.81678 0.00022 0.00000 0.00267 0.00266 1.81945 A2 1.80090 0.00026 0.00000 0.00794 0.00791 1.80881 A3 1.83180 0.00024 0.00000 0.00371 0.00370 1.83550 A4 1.81679 0.00022 0.00000 0.00267 0.00266 1.81945 A5 1.83180 0.00024 0.00000 0.00371 0.00370 1.83550 A6 1.80090 0.00026 0.00000 0.00794 0.00791 1.80881 D1 1.55334 -0.00028 0.00000 0.00000 0.00000 1.55334 D2 -2.84337 0.00016 0.00000 0.01095 0.01096 -2.83241 D3 -2.84337 0.00016 0.00000 0.01095 0.01096 -2.83241 D4 -0.95689 0.00060 0.00000 0.02190 0.02191 -0.93498 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.011006 0.001800 NO RMS Displacement 0.005742 0.001200 NO Predicted change in Energy=-1.163021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.041983 -0.621690 -0.013105 2 7 0 0.072969 0.051131 0.742551 3 7 0 1.504582 -0.051131 1.106898 4 1 0 1.966784 0.621690 0.498128 5 1 0 -0.430426 -0.372153 1.519420 6 1 0 1.575363 0.372154 2.029895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018292 0.000000 3 N 1.992939 1.480784 0.000000 4 H 2.417125 1.992941 1.018291 0.000000 5 H 1.600559 1.017891 2.004367 2.788795 0.000000 6 H 2.788796 2.004369 1.017891 1.600558 2.199492 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.5676834 24.3740045 22.7604707 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9782349005 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000468 -0.004095 -0.001821 Rot= 0.999999 0.000269 0.000000 -0.001058 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908197538 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000098234 -0.000310688 0.000290269 2 7 0.000110263 0.000400923 -0.000289944 3 7 0.000041787 -0.000400880 -0.000307558 4 1 -0.000052670 0.000311169 0.000302049 5 1 -0.000004212 0.000008441 0.000001661 6 1 0.000003067 -0.000008965 0.000003524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400923 RMS 0.000223043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443665 RMS 0.000154866 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 90 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.17D-05 DEPred=-1.16D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 8.4853D-01 8.9361D-02 Trust test= 1.01D+00 RLast= 2.98D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45249 R2 0.00424 0.30332 R3 0.00331 0.01042 0.44732 R4 0.00697 0.00424 0.00330 0.45249 R5 0.00331 0.01042 0.00179 0.00330 0.44731 A1 -0.00484 0.04552 0.00233 -0.00484 0.00233 A2 0.00411 -0.02985 0.01203 0.00411 0.01203 A3 0.01049 0.05423 0.01168 0.01049 0.01168 A4 -0.00484 0.04552 0.00234 -0.00484 0.00234 A5 0.01049 0.05423 0.01168 0.01049 0.01168 A6 0.00411 -0.02985 0.01203 0.00411 0.01204 D1 -0.01238 -0.03566 -0.00717 -0.01237 -0.00717 D2 -0.00154 -0.00512 -0.00173 -0.00154 -0.00173 D3 -0.00154 -0.00512 -0.00172 -0.00154 -0.00172 D4 0.00929 0.02542 0.00372 0.00928 0.00371 A1 A2 A3 A4 A5 A1 0.16990 A2 -0.01489 0.12724 A3 -0.01212 -0.03792 0.17044 A4 0.00990 -0.01489 -0.01212 0.16990 A5 -0.01212 -0.03792 0.01045 -0.01213 0.17045 A6 -0.01488 -0.03276 -0.03793 -0.01488 -0.03793 D1 -0.00300 -0.01055 -0.01822 -0.00300 -0.01822 D2 0.00117 -0.00297 -0.00129 0.00117 -0.00129 D3 0.00118 -0.00297 -0.00129 0.00118 -0.00129 D4 0.00535 0.00462 0.01563 0.00535 0.01564 A6 D1 D2 D3 D4 A6 0.12723 D1 -0.01056 0.02800 D2 -0.00297 0.00203 0.00257 D3 -0.00297 0.00203 0.00027 0.00257 D4 0.00463 -0.02163 -0.00149 -0.00149 0.02095 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02411 0.06612 0.13302 0.16000 0.16000 Eigenvalues --- 0.20203 0.36956 0.44553 0.44553 0.44762 Eigenvalues --- 0.468681000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.41136537D-02 Quartic linear search produced a step of 0.01846. Iteration 1 RMS(Cart)= 0.00011462 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92429 0.00000 -0.00000 -0.00001 -0.00001 1.92428 R2 2.79828 -0.00000 -0.00001 -0.00005 -0.00006 2.79821 R3 1.92354 -0.00000 -0.00000 -0.00001 -0.00001 1.92352 R4 1.92429 0.00000 -0.00000 -0.00001 -0.00001 1.92428 R5 1.92354 -0.00000 -0.00000 -0.00001 -0.00001 1.92352 A1 1.81945 -0.00006 0.00005 0.00002 0.00006 1.81951 A2 1.80881 -0.00018 0.00015 -0.00001 0.00014 1.80895 A3 1.83550 -0.00005 0.00007 0.00004 0.00011 1.83561 A4 1.81945 -0.00006 0.00005 0.00002 0.00006 1.81952 A5 1.83550 -0.00005 0.00007 0.00004 0.00011 1.83561 A6 1.80881 -0.00018 0.00015 -0.00001 0.00014 1.80895 D1 1.55334 0.00044 0.00000 0.00000 0.00000 1.55334 D2 -2.83241 0.00021 0.00020 0.00001 0.00021 -2.83220 D3 -2.83241 0.00021 0.00020 0.00001 0.00021 -2.83220 D4 -0.93498 -0.00003 0.00040 0.00002 0.00042 -0.93455 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000218 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-5.352602D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0183 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4808 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0179 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0183 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0179 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.2467 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 103.6375 -DE/DX = -0.0002 ! ! A3 A(3,2,5) 105.1661 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 104.2469 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 105.1663 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 103.6373 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 88.9999 -DE/DX = 0.0004 ! ! D2 D(1,2,3,6) -162.2852 -DE/DX = 0.0002 ! ! D3 D(5,2,3,4) -162.2851 -DE/DX = 0.0002 ! ! D4 D(5,2,3,6) -53.5702 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00248599 RMS(Int)= 0.00303233 Iteration 2 RMS(Cart)= 0.00001021 RMS(Int)= 0.00303231 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303231 Iteration 1 RMS(Cart)= 0.00112559 RMS(Int)= 0.00137392 Iteration 2 RMS(Cart)= 0.00051008 RMS(Int)= 0.00153486 Iteration 3 RMS(Cart)= 0.00023129 RMS(Int)= 0.00169594 Iteration 4 RMS(Cart)= 0.00010491 RMS(Int)= 0.00178203 Iteration 5 RMS(Cart)= 0.00004759 RMS(Int)= 0.00182332 Iteration 6 RMS(Cart)= 0.00002159 RMS(Int)= 0.00184248 Iteration 7 RMS(Cart)= 0.00000979 RMS(Int)= 0.00185125 Iteration 8 RMS(Cart)= 0.00000444 RMS(Int)= 0.00185525 Iteration 9 RMS(Cart)= 0.00000202 RMS(Int)= 0.00185707 Iteration 10 RMS(Cart)= 0.00000091 RMS(Int)= 0.00185789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.042935 -0.625218 -0.009552 2 7 0 0.073626 0.053369 0.740678 3 7 0 1.504900 -0.053369 1.104939 4 1 0 1.965921 0.625217 0.501705 5 1 0 -0.429044 -0.369897 1.518016 6 1 0 1.574820 0.369898 2.028001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018289 0.000000 3 N 1.991204 1.480751 0.000000 4 H 2.420842 1.991205 1.018289 0.000000 5 H 1.596162 1.017883 2.002739 2.785498 0.000000 6 H 2.785499 2.002741 1.017884 1.596160 2.196099 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.5127514 24.3729998 22.7924184 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9872541898 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.15D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000616 0.002875 -0.002413 Rot= 1.000000 -0.000189 -0.000000 0.000743 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908201094 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000063195 -0.000038187 -0.000276132 2 7 -0.000183071 -0.000627949 -0.000245050 3 7 0.000278101 0.000628049 -0.000127968 4 1 0.000187186 0.000038589 -0.000212135 5 1 -0.000224507 0.000379175 0.000401369 6 1 0.000005485 -0.000379677 0.000459916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628049 RMS 0.000320612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593297 RMS 0.000287418 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 91 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45249 R2 0.00424 0.30332 R3 0.00331 0.01042 0.44732 R4 0.00697 0.00424 0.00330 0.45249 R5 0.00331 0.01042 0.00179 0.00330 0.44731 A1 -0.00484 0.04552 0.00233 -0.00484 0.00233 A2 0.00411 -0.02985 0.01203 0.00411 0.01203 A3 0.01049 0.05423 0.01168 0.01049 0.01168 A4 -0.00484 0.04552 0.00234 -0.00484 0.00234 A5 0.01049 0.05423 0.01168 0.01049 0.01168 A6 0.00411 -0.02985 0.01203 0.00411 0.01204 D1 -0.01238 -0.03566 -0.00717 -0.01237 -0.00717 D2 -0.00154 -0.00512 -0.00173 -0.00154 -0.00173 D3 -0.00154 -0.00512 -0.00172 -0.00154 -0.00172 D4 0.00929 0.02542 0.00372 0.00928 0.00371 A1 A2 A3 A4 A5 A1 0.16990 A2 -0.01489 0.12724 A3 -0.01212 -0.03792 0.17044 A4 0.00990 -0.01489 -0.01212 0.16990 A5 -0.01212 -0.03792 0.01045 -0.01213 0.17045 A6 -0.01488 -0.03276 -0.03793 -0.01488 -0.03793 D1 -0.00300 -0.01055 -0.01822 -0.00300 -0.01822 D2 0.00117 -0.00297 -0.00129 0.00117 -0.00129 D3 0.00118 -0.00297 -0.00129 0.00118 -0.00129 D4 0.00535 0.00462 0.01563 0.00535 0.01564 A6 D1 D2 D3 D4 A6 0.12723 D1 -0.01056 0.02800 D2 -0.00297 0.00203 0.00257 D3 -0.00297 0.00203 0.00027 0.00257 D4 0.00463 -0.02163 -0.00149 -0.00149 0.02095 ITU= 0 Eigenvalues --- 0.02419 0.06654 0.13284 0.16000 0.16000 Eigenvalues --- 0.20201 0.36941 0.44553 0.44553 0.44763 Eigenvalues --- 0.468701000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.33688515D-05 EMin= 2.41889861D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00580432 RMS(Int)= 0.00004130 Iteration 2 RMS(Cart)= 0.00004008 RMS(Int)= 0.00001038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001038 Iteration 1 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92429 0.00024 0.00000 -0.00011 -0.00011 1.92418 R2 2.79821 0.00046 0.00000 -0.00054 -0.00054 2.79767 R3 1.92352 0.00026 0.00000 -0.00016 -0.00016 1.92336 R4 1.92429 0.00024 0.00000 -0.00011 -0.00011 1.92418 R5 1.92352 0.00026 0.00000 -0.00016 -0.00016 1.92336 A1 1.81713 0.00021 0.00000 0.00273 0.00272 1.81984 A2 1.80185 0.00023 0.00000 0.00799 0.00797 1.80982 A3 1.83330 0.00023 0.00000 0.00379 0.00378 1.83708 A4 1.81713 0.00021 0.00000 0.00273 0.00272 1.81985 A5 1.83330 0.00023 0.00000 0.00379 0.00378 1.83709 A6 1.80185 0.00023 0.00000 0.00799 0.00797 1.80982 D1 1.57079 -0.00024 0.00000 0.00000 0.00000 1.57079 D2 -2.82422 0.00018 0.00000 0.01108 0.01109 -2.81313 D3 -2.82422 0.00018 0.00000 0.01108 0.01109 -2.81313 D4 -0.93605 0.00059 0.00000 0.02216 0.02218 -0.91387 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.011183 0.001800 NO RMS Displacement 0.005811 0.001200 NO Predicted change in Energy=-1.171230D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.042440 -0.629072 -0.010405 2 7 0 0.073907 0.050118 0.739233 3 7 0 1.505344 -0.050118 1.103535 4 1 0 1.965894 0.629071 0.500719 5 1 0 -0.430819 -0.363979 1.520059 6 1 0 1.575402 0.363980 2.030644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018230 0.000000 3 N 1.992909 1.480464 0.000000 4 H 2.424372 1.992910 1.018230 0.000000 5 H 1.601073 1.017799 2.005176 2.787372 0.000000 6 H 2.787373 2.005178 1.017799 1.601071 2.194436 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.6337875 24.3741836 22.7653583 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9815649644 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000461 -0.004159 -0.001793 Rot= 0.999999 0.000273 0.000000 -0.001075 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908212928 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000109532 -0.000343328 0.000326678 2 7 0.000122662 0.000444119 -0.000326190 3 7 0.000048225 -0.000444074 -0.000345324 4 1 -0.000060150 0.000343773 0.000339407 5 1 -0.000004424 0.000008782 0.000001746 6 1 0.000003219 -0.000009272 0.000003683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444119 RMS 0.000248468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494926 RMS 0.000172680 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 91 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.18D-05 DEPred=-1.17D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 8.4853D-01 9.0426D-02 Trust test= 1.01D+00 RLast= 3.01D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45251 R2 0.00431 0.30354 R3 0.00335 0.01054 0.44738 R4 0.00699 0.00431 0.00334 0.45251 R5 0.00335 0.01054 0.00186 0.00334 0.44738 A1 -0.00483 0.04559 0.00237 -0.00483 0.00237 A2 0.00416 -0.02969 0.01212 0.00416 0.01212 A3 0.01043 0.05416 0.01164 0.01043 0.01165 A4 -0.00482 0.04559 0.00237 -0.00483 0.00237 A5 0.01043 0.05416 0.01164 0.01044 0.01165 A6 0.00416 -0.02969 0.01213 0.00416 0.01213 D1 -0.01244 -0.03590 -0.00730 -0.01244 -0.00730 D2 -0.00158 -0.00521 -0.00178 -0.00159 -0.00178 D3 -0.00159 -0.00521 -0.00177 -0.00159 -0.00177 D4 0.00927 0.02548 0.00375 0.00927 0.00375 A1 A2 A3 A4 A5 A1 0.16991 A2 -0.01485 0.12735 A3 -0.01220 -0.03801 0.17027 A4 0.00991 -0.01485 -0.01220 0.16991 A5 -0.01220 -0.03801 0.01028 -0.01220 0.17028 A6 -0.01484 -0.03265 -0.03801 -0.01484 -0.03802 D1 -0.00305 -0.01072 -0.01805 -0.00305 -0.01805 D2 0.00112 -0.00305 -0.00132 0.00112 -0.00132 D3 0.00113 -0.00305 -0.00133 0.00113 -0.00133 D4 0.00530 0.00462 0.01540 0.00530 0.01540 A6 D1 D2 D3 D4 A6 0.12735 D1 -0.01072 0.02821 D2 -0.00305 0.00216 0.00259 D3 -0.00305 0.00216 0.00029 0.00259 D4 0.00463 -0.02159 -0.00159 -0.00159 0.02071 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02368 0.06598 0.13312 0.16000 0.16000 Eigenvalues --- 0.20208 0.36956 0.44553 0.44553 0.44766 Eigenvalues --- 0.468801000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.36821944D-02 Quartic linear search produced a step of 0.01934. Iteration 1 RMS(Cart)= 0.00012144 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92418 0.00000 -0.00000 -0.00001 -0.00001 1.92417 R2 2.79767 -0.00000 -0.00001 -0.00006 -0.00007 2.79760 R3 1.92336 -0.00000 -0.00000 -0.00001 -0.00001 1.92335 R4 1.92418 0.00000 -0.00000 -0.00001 -0.00001 1.92417 R5 1.92336 -0.00000 -0.00000 -0.00001 -0.00001 1.92335 A1 1.81984 -0.00006 0.00005 0.00002 0.00007 1.81991 A2 1.80982 -0.00020 0.00015 -0.00001 0.00014 1.80996 A3 1.83708 -0.00006 0.00007 0.00004 0.00012 1.83720 A4 1.81985 -0.00006 0.00005 0.00002 0.00007 1.81992 A5 1.83709 -0.00006 0.00007 0.00004 0.00012 1.83720 A6 1.80982 -0.00020 0.00015 -0.00001 0.00014 1.80996 D1 1.57079 0.00049 0.00000 0.00000 0.00000 1.57080 D2 -2.81313 0.00023 0.00021 0.00001 0.00023 -2.81291 D3 -2.81313 0.00023 0.00021 0.00001 0.00023 -2.81290 D4 -0.91387 -0.00003 0.00043 0.00002 0.00045 -0.91342 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-5.961539D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0182 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4805 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0178 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0182 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0178 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.2694 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 103.6952 -DE/DX = -0.0002 ! ! A3 A(3,2,5) 105.2572 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 104.2695 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 105.2573 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 103.695 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 89.9999 -DE/DX = 0.0005 ! ! D2 D(1,2,3,6) -161.1806 -DE/DX = 0.0002 ! ! D3 D(5,2,3,4) -161.1805 -DE/DX = 0.0002 ! ! D4 D(5,2,3,6) -52.3609 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00249010 RMS(Int)= 0.00303086 Iteration 2 RMS(Cart)= 0.00001020 RMS(Int)= 0.00303084 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00303084 Iteration 1 RMS(Cart)= 0.00112634 RMS(Int)= 0.00137192 Iteration 2 RMS(Cart)= 0.00050992 RMS(Int)= 0.00153260 Iteration 3 RMS(Cart)= 0.00023100 RMS(Int)= 0.00169325 Iteration 4 RMS(Cart)= 0.00010467 RMS(Int)= 0.00177902 Iteration 5 RMS(Cart)= 0.00004744 RMS(Int)= 0.00182011 Iteration 6 RMS(Cart)= 0.00002150 RMS(Int)= 0.00183916 Iteration 7 RMS(Cart)= 0.00000974 RMS(Int)= 0.00184787 Iteration 8 RMS(Cart)= 0.00000442 RMS(Int)= 0.00185184 Iteration 9 RMS(Cart)= 0.00000200 RMS(Int)= 0.00185364 Iteration 10 RMS(Cart)= 0.00000091 RMS(Int)= 0.00185445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.043391 -0.632570 -0.006818 2 7 0 0.074567 0.052341 0.737338 3 7 0 1.505670 -0.052341 1.101555 4 1 0 1.965015 0.632570 0.504324 5 1 0 -0.429404 -0.361734 1.518654 6 1 0 1.574831 0.361734 2.028733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018227 0.000000 3 N 1.991168 1.480428 0.000000 4 H 2.428073 1.991169 1.018227 0.000000 5 H 1.596691 1.017791 2.003549 2.784016 0.000000 6 H 2.784017 2.003550 1.017792 1.596690 2.191014 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.5776722 24.3733084 22.7974214 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9906358990 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.15D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000623 0.002853 -0.002440 Rot= 1.000000 -0.000188 -0.000000 0.000737 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908218111 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000076517 -0.000074567 -0.000240861 2 7 -0.000172478 -0.000584213 -0.000275189 3 7 0.000283194 0.000584323 -0.000159468 4 1 0.000182043 0.000074925 -0.000174845 5 1 -0.000224919 0.000380702 0.000395460 6 1 0.000008677 -0.000381171 0.000454903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584323 RMS 0.000310628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000586571 RMS 0.000282897 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 92 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45251 R2 0.00431 0.30354 R3 0.00335 0.01054 0.44738 R4 0.00699 0.00431 0.00334 0.45251 R5 0.00335 0.01054 0.00186 0.00334 0.44738 A1 -0.00483 0.04559 0.00237 -0.00483 0.00237 A2 0.00416 -0.02969 0.01212 0.00416 0.01212 A3 0.01043 0.05416 0.01164 0.01043 0.01165 A4 -0.00482 0.04559 0.00237 -0.00483 0.00237 A5 0.01043 0.05416 0.01164 0.01044 0.01165 A6 0.00416 -0.02969 0.01213 0.00416 0.01213 D1 -0.01244 -0.03590 -0.00730 -0.01244 -0.00730 D2 -0.00158 -0.00521 -0.00178 -0.00159 -0.00178 D3 -0.00159 -0.00521 -0.00177 -0.00159 -0.00177 D4 0.00927 0.02548 0.00375 0.00927 0.00375 A1 A2 A3 A4 A5 A1 0.16991 A2 -0.01485 0.12735 A3 -0.01220 -0.03801 0.17027 A4 0.00991 -0.01485 -0.01220 0.16991 A5 -0.01220 -0.03801 0.01028 -0.01220 0.17028 A6 -0.01484 -0.03265 -0.03801 -0.01484 -0.03802 D1 -0.00305 -0.01072 -0.01805 -0.00305 -0.01805 D2 0.00112 -0.00305 -0.00132 0.00112 -0.00132 D3 0.00113 -0.00305 -0.00133 0.00113 -0.00133 D4 0.00530 0.00462 0.01540 0.00530 0.01540 A6 D1 D2 D3 D4 A6 0.12735 D1 -0.01072 0.02821 D2 -0.00305 0.00216 0.00259 D3 -0.00305 0.00216 0.00029 0.00259 D4 0.00463 -0.02159 -0.00159 -0.00159 0.02071 ITU= 0 Eigenvalues --- 0.02376 0.06640 0.13294 0.16000 0.16000 Eigenvalues --- 0.20206 0.36941 0.44553 0.44553 0.44768 Eigenvalues --- 0.468821000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.35303875D-05 EMin= 2.37576265D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00587622 RMS(Int)= 0.00004244 Iteration 2 RMS(Cart)= 0.00004128 RMS(Int)= 0.00001080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001080 Iteration 1 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92417 0.00024 0.00000 -0.00012 -0.00012 1.92405 R2 2.79760 0.00047 0.00000 -0.00059 -0.00059 2.79702 R3 1.92335 0.00026 0.00000 -0.00017 -0.00017 1.92318 R4 1.92417 0.00024 0.00000 -0.00012 -0.00012 1.92405 R5 1.92335 0.00026 0.00000 -0.00017 -0.00017 1.92318 A1 1.81752 0.00021 0.00000 0.00279 0.00278 1.82029 A2 1.80288 0.00021 0.00000 0.00805 0.00803 1.81091 A3 1.83489 0.00023 0.00000 0.00388 0.00387 1.83876 A4 1.81752 0.00021 0.00000 0.00279 0.00278 1.82029 A5 1.83489 0.00023 0.00000 0.00388 0.00387 1.83876 A6 1.80288 0.00021 0.00000 0.00805 0.00803 1.81091 D1 1.58825 -0.00019 0.00000 0.00000 0.00000 1.58825 D2 -2.80494 0.00020 0.00000 0.01122 0.01123 -2.79371 D3 -2.80493 0.00020 0.00000 0.01122 0.01123 -2.79370 D4 -0.91493 0.00059 0.00000 0.02244 0.02246 -0.89247 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.011368 0.001800 NO RMS Displacement 0.005883 0.001200 NO Predicted change in Energy=-1.179597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.042869 -0.636481 -0.007630 2 7 0 0.074855 0.049035 0.735921 3 7 0 1.506096 -0.049035 1.100173 4 1 0 1.964944 0.636480 0.503362 5 1 0 -0.431245 -0.355718 1.520620 6 1 0 1.575508 0.355719 2.031340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018164 0.000000 3 N 1.992890 1.480117 0.000000 4 H 2.431637 1.992891 1.018164 0.000000 5 H 1.601628 1.017701 2.006021 2.785857 0.000000 6 H 2.785858 2.006023 1.017702 1.601626 2.189529 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.7045992 24.3744876 22.7707051 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9851875151 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000454 -0.004226 -0.001763 Rot= 0.999999 0.000278 0.000000 -0.001092 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908230035 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000121795 -0.000378404 0.000366681 2 7 0.000136080 0.000490586 -0.000366016 3 7 0.000055479 -0.000490546 -0.000386718 4 1 -0.000068494 0.000378799 0.000380374 5 1 -0.000004643 0.000009131 0.000001834 6 1 0.000003373 -0.000009566 0.000003845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490586 RMS 0.000276083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000550744 RMS 0.000192062 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 92 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-05 DEPred=-1.18D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 8.4853D-01 9.1543D-02 Trust test= 1.01D+00 RLast= 3.05D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45253 R2 0.00439 0.30378 R3 0.00339 0.01067 0.44745 R4 0.00700 0.00439 0.00338 0.45253 R5 0.00339 0.01067 0.00192 0.00338 0.44745 A1 -0.00481 0.04566 0.00241 -0.00482 0.00241 A2 0.00420 -0.02952 0.01221 0.00421 0.01221 A3 0.01037 0.05410 0.01160 0.01038 0.01161 A4 -0.00481 0.04566 0.00241 -0.00482 0.00241 A5 0.01038 0.05410 0.01160 0.01038 0.01161 A6 0.00421 -0.02951 0.01222 0.00421 0.01222 D1 -0.01250 -0.03616 -0.00744 -0.01250 -0.00744 D2 -0.00163 -0.00530 -0.00183 -0.00163 -0.00183 D3 -0.00163 -0.00530 -0.00183 -0.00163 -0.00183 D4 0.00925 0.02556 0.00378 0.00925 0.00378 A1 A2 A3 A4 A5 A1 0.16991 A2 -0.01481 0.12747 A3 -0.01228 -0.03810 0.17010 A4 0.00991 -0.01481 -0.01228 0.16991 A5 -0.01229 -0.03810 0.01011 -0.01229 0.17011 A6 -0.01480 -0.03254 -0.03810 -0.01480 -0.03810 D1 -0.00309 -0.01088 -0.01788 -0.00310 -0.01788 D2 0.00107 -0.00313 -0.00136 0.00107 -0.00136 D3 0.00108 -0.00313 -0.00136 0.00108 -0.00136 D4 0.00525 0.00463 0.01516 0.00525 0.01516 A6 D1 D2 D3 D4 A6 0.12746 D1 -0.01088 0.02844 D2 -0.00313 0.00230 0.00260 D3 -0.00313 0.00230 0.00030 0.00261 D4 0.00463 -0.02155 -0.00169 -0.00169 0.02048 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02324 0.06583 0.13323 0.16000 0.16000 Eigenvalues --- 0.20213 0.36958 0.44553 0.44553 0.44770 Eigenvalues --- 0.468931000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.32384338D-02 Quartic linear search produced a step of 0.02025. Iteration 1 RMS(Cart)= 0.00012868 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92405 0.00000 -0.00000 -0.00001 -0.00001 1.92404 R2 2.79702 -0.00000 -0.00001 -0.00006 -0.00007 2.79694 R3 1.92318 0.00000 -0.00000 -0.00001 -0.00002 1.92316 R4 1.92405 0.00000 -0.00000 -0.00001 -0.00001 1.92404 R5 1.92318 0.00000 -0.00000 -0.00001 -0.00002 1.92316 A1 1.82029 -0.00007 0.00006 0.00002 0.00007 1.82037 A2 1.81091 -0.00022 0.00016 -0.00001 0.00015 1.81106 A3 1.83876 -0.00006 0.00008 0.00005 0.00012 1.83889 A4 1.82029 -0.00007 0.00006 0.00002 0.00007 1.82037 A5 1.83876 -0.00006 0.00008 0.00005 0.00012 1.83889 A6 1.81091 -0.00022 0.00016 -0.00001 0.00015 1.81106 D1 1.58825 0.00055 0.00000 0.00000 0.00000 1.58825 D2 -2.79371 0.00026 0.00023 0.00001 0.00024 -2.79347 D3 -2.79370 0.00026 0.00023 0.00001 0.00024 -2.79347 D4 -0.89247 -0.00004 0.00045 0.00002 0.00048 -0.89200 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000246 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-6.638459D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0182 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4801 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0177 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0182 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0177 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.2951 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 103.7575 -DE/DX = -0.0002 ! ! A3 A(3,2,5) 105.3533 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 104.2951 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 105.3534 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 103.7573 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 90.9999 -DE/DX = 0.0006 ! ! D2 D(1,2,3,6) -160.0676 -DE/DX = 0.0003 ! ! D3 D(5,2,3,4) -160.0675 -DE/DX = 0.0003 ! ! D4 D(5,2,3,6) -51.135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00249439 RMS(Int)= 0.00302927 Iteration 2 RMS(Cart)= 0.00001018 RMS(Int)= 0.00302925 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00302925 Iteration 1 RMS(Cart)= 0.00112707 RMS(Int)= 0.00136976 Iteration 2 RMS(Cart)= 0.00050971 RMS(Int)= 0.00153017 Iteration 3 RMS(Cart)= 0.00023066 RMS(Int)= 0.00169035 Iteration 4 RMS(Cart)= 0.00010441 RMS(Int)= 0.00177577 Iteration 5 RMS(Cart)= 0.00004727 RMS(Int)= 0.00181665 Iteration 6 RMS(Cart)= 0.00002140 RMS(Int)= 0.00183557 Iteration 7 RMS(Cart)= 0.00000969 RMS(Int)= 0.00184422 Iteration 8 RMS(Cart)= 0.00000439 RMS(Int)= 0.00184816 Iteration 9 RMS(Cart)= 0.00000199 RMS(Int)= 0.00184994 Iteration 10 RMS(Cart)= 0.00000090 RMS(Int)= 0.00185075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.043818 -0.639950 -0.004010 2 7 0 0.075518 0.051242 0.734003 3 7 0 1.506430 -0.051242 1.098172 4 1 0 1.964047 0.639950 0.506995 5 1 0 -0.429796 -0.353482 1.519214 6 1 0 1.574908 0.353483 2.029412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018161 0.000000 3 N 1.991143 1.480078 0.000000 4 H 2.435322 1.991143 1.018160 0.000000 5 H 1.597265 1.017693 2.004395 2.782442 0.000000 6 H 2.782443 2.004396 1.017694 1.597263 2.186079 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.6472390 24.3737566 22.8028852 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9943131172 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000630 0.002831 -0.002468 Rot= 1.000000 -0.000186 -0.000000 0.000731 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908236990 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000090832 -0.000113534 -0.000201805 2 7 -0.000160977 -0.000536786 -0.000308987 3 7 0.000289227 0.000536898 -0.000194607 4 1 0.000175977 0.000113839 -0.000133770 5 1 -0.000225350 0.000382052 0.000389402 6 1 0.000011955 -0.000382470 0.000449767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536898 RMS 0.000301855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579200 RMS 0.000279118 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 93 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45253 R2 0.00439 0.30378 R3 0.00339 0.01067 0.44745 R4 0.00700 0.00439 0.00338 0.45253 R5 0.00339 0.01067 0.00192 0.00338 0.44745 A1 -0.00481 0.04566 0.00241 -0.00482 0.00241 A2 0.00420 -0.02952 0.01221 0.00421 0.01221 A3 0.01037 0.05410 0.01160 0.01038 0.01161 A4 -0.00481 0.04566 0.00241 -0.00482 0.00241 A5 0.01038 0.05410 0.01160 0.01038 0.01161 A6 0.00421 -0.02951 0.01222 0.00421 0.01222 D1 -0.01250 -0.03616 -0.00744 -0.01250 -0.00744 D2 -0.00163 -0.00530 -0.00183 -0.00163 -0.00183 D3 -0.00163 -0.00530 -0.00183 -0.00163 -0.00183 D4 0.00925 0.02556 0.00378 0.00925 0.00378 A1 A2 A3 A4 A5 A1 0.16991 A2 -0.01481 0.12747 A3 -0.01228 -0.03810 0.17010 A4 0.00991 -0.01481 -0.01228 0.16991 A5 -0.01229 -0.03810 0.01011 -0.01229 0.17011 A6 -0.01480 -0.03254 -0.03810 -0.01480 -0.03810 D1 -0.00309 -0.01088 -0.01788 -0.00310 -0.01788 D2 0.00107 -0.00313 -0.00136 0.00107 -0.00136 D3 0.00108 -0.00313 -0.00136 0.00108 -0.00136 D4 0.00525 0.00463 0.01516 0.00525 0.01516 A6 D1 D2 D3 D4 A6 0.12746 D1 -0.01088 0.02844 D2 -0.00313 0.00230 0.00260 D3 -0.00313 0.00230 0.00030 0.00261 D4 0.00463 -0.02155 -0.00169 -0.00169 0.02048 ITU= 0 Eigenvalues --- 0.02331 0.06626 0.13305 0.16000 0.16000 Eigenvalues --- 0.20211 0.36943 0.44553 0.44553 0.44772 Eigenvalues --- 0.468951000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.36939552D-05 EMin= 2.33139418D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00595195 RMS(Int)= 0.00004366 Iteration 2 RMS(Cart)= 0.00004256 RMS(Int)= 0.00001125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001125 Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92405 0.00023 0.00000 -0.00013 -0.00013 1.92392 R2 2.79694 0.00047 0.00000 -0.00064 -0.00064 2.79631 R3 1.92316 0.00026 0.00000 -0.00018 -0.00018 1.92298 R4 1.92404 0.00023 0.00000 -0.00013 -0.00013 1.92392 R5 1.92316 0.00026 0.00000 -0.00018 -0.00018 1.92298 A1 1.81796 0.00020 0.00000 0.00285 0.00283 1.82079 A2 1.80400 0.00018 0.00000 0.00812 0.00809 1.81208 A3 1.83657 0.00022 0.00000 0.00397 0.00396 1.84053 A4 1.81796 0.00020 0.00000 0.00284 0.00283 1.82079 A5 1.83657 0.00022 0.00000 0.00397 0.00396 1.84054 A6 1.80399 0.00018 0.00000 0.00812 0.00809 1.81208 D1 1.60570 -0.00013 0.00000 0.00000 0.00000 1.60570 D2 -2.78550 0.00022 0.00000 0.01137 0.01138 -2.77413 D3 -2.78550 0.00022 0.00000 0.01137 0.01138 -2.77413 D4 -0.89352 0.00058 0.00000 0.02273 0.02275 -0.87077 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.011558 0.001800 NO RMS Displacement 0.005959 0.001200 NO Predicted change in Energy=-1.188103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.043268 -0.643919 -0.004778 2 7 0 0.075813 0.047880 0.732614 3 7 0 1.506835 -0.047881 1.096811 4 1 0 1.963931 0.643919 0.506057 5 1 0 -0.431707 -0.347366 1.521100 6 1 0 1.575684 0.347367 2.031983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018094 0.000000 3 N 1.992882 1.479741 0.000000 4 H 2.438919 1.992882 1.018093 0.000000 5 H 1.602228 1.017598 2.006903 2.784248 0.000000 6 H 2.784250 2.006904 1.017599 1.602226 2.184783 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.7802788 24.3749390 22.7765454 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9891216880 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000446 -0.004294 -0.001731 Rot= 0.999999 0.000282 0.000000 -0.001109 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908249007 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000135077 -0.000416024 0.000410547 2 7 0.000150572 0.000540478 -0.000409696 3 7 0.000063632 -0.000540448 -0.000432001 4 1 -0.000077782 0.000416353 0.000425213 5 1 -0.000004872 0.000009489 0.000001926 6 1 0.000003528 -0.000009848 0.000004011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540478 RMS 0.000306024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611425 RMS 0.000213114 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 93 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.20D-05 DEPred=-1.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 8.4853D-01 9.2715D-02 Trust test= 1.01D+00 RLast= 3.09D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45255 R2 0.00447 0.30405 R3 0.00343 0.01080 0.44752 R4 0.00702 0.00447 0.00342 0.45255 R5 0.00343 0.01080 0.00199 0.00342 0.44751 A1 -0.00480 0.04574 0.00245 -0.00481 0.00245 A2 0.00425 -0.02933 0.01230 0.00426 0.01230 A3 0.01032 0.05404 0.01157 0.01032 0.01157 A4 -0.00480 0.04574 0.00245 -0.00481 0.00245 A5 0.01032 0.05404 0.01157 0.01032 0.01157 A6 0.00425 -0.02933 0.01230 0.00426 0.01231 D1 -0.01257 -0.03645 -0.00758 -0.01257 -0.00757 D2 -0.00167 -0.00540 -0.00188 -0.00167 -0.00188 D3 -0.00167 -0.00540 -0.00188 -0.00167 -0.00188 D4 0.00923 0.02564 0.00381 0.00923 0.00381 A1 A2 A3 A4 A5 A1 0.16991 A2 -0.01477 0.12758 A3 -0.01237 -0.03818 0.16993 A4 0.00991 -0.01477 -0.01237 0.16991 A5 -0.01237 -0.03819 0.00993 -0.01237 0.16993 A6 -0.01476 -0.03242 -0.03819 -0.01477 -0.03819 D1 -0.00314 -0.01105 -0.01770 -0.00314 -0.01771 D2 0.00102 -0.00321 -0.00139 0.00102 -0.00139 D3 0.00103 -0.00321 -0.00140 0.00103 -0.00140 D4 0.00520 0.00463 0.01492 0.00520 0.01492 A6 D1 D2 D3 D4 A6 0.12757 D1 -0.01105 0.02868 D2 -0.00321 0.00243 0.00262 D3 -0.00321 0.00244 0.00033 0.00263 D4 0.00463 -0.02151 -0.00178 -0.00179 0.02024 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02278 0.06567 0.13334 0.16000 0.16000 Eigenvalues --- 0.20219 0.36961 0.44553 0.44553 0.44775 Eigenvalues --- 0.469061000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.27827203D-02 Quartic linear search produced a step of 0.02120. Iteration 1 RMS(Cart)= 0.00013636 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92392 0.00000 -0.00000 -0.00001 -0.00001 1.92391 R2 2.79631 -0.00000 -0.00001 -0.00007 -0.00008 2.79622 R3 1.92298 0.00000 -0.00000 -0.00001 -0.00002 1.92297 R4 1.92392 0.00000 -0.00000 -0.00001 -0.00001 1.92391 R5 1.92298 0.00000 -0.00000 -0.00001 -0.00002 1.92297 A1 1.82079 -0.00008 0.00006 0.00002 0.00008 1.82087 A2 1.81208 -0.00025 0.00017 -0.00001 0.00016 1.81224 A3 1.84053 -0.00007 0.00008 0.00005 0.00013 1.84067 A4 1.82079 -0.00008 0.00006 0.00002 0.00008 1.82087 A5 1.84054 -0.00007 0.00008 0.00005 0.00013 1.84067 A6 1.81208 -0.00025 0.00017 -0.00001 0.00016 1.81224 D1 1.60570 0.00061 0.00000 0.00000 0.00000 1.60570 D2 -2.77413 0.00028 0.00024 0.00001 0.00025 -2.77387 D3 -2.77413 0.00028 0.00024 0.00001 0.00025 -2.77387 D4 -0.87077 -0.00004 0.00048 0.00002 0.00051 -0.87026 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000261 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-7.391817D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0181 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4797 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0176 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0181 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0176 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.3238 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 103.8247 -DE/DX = -0.0002 ! ! A3 A(3,2,5) 105.4549 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 104.3239 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 105.4549 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 103.8245 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 91.9999 -DE/DX = 0.0006 ! ! D2 D(1,2,3,6) -158.9459 -DE/DX = 0.0003 ! ! D3 D(5,2,3,4) -158.9457 -DE/DX = 0.0003 ! ! D4 D(5,2,3,6) -49.8915 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00249885 RMS(Int)= 0.00302755 Iteration 2 RMS(Cart)= 0.00001017 RMS(Int)= 0.00302753 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00302753 Iteration 1 RMS(Cart)= 0.00112778 RMS(Int)= 0.00136744 Iteration 2 RMS(Cart)= 0.00050946 RMS(Int)= 0.00152754 Iteration 3 RMS(Cart)= 0.00023029 RMS(Int)= 0.00168723 Iteration 4 RMS(Cart)= 0.00010413 RMS(Int)= 0.00177227 Iteration 5 RMS(Cart)= 0.00004709 RMS(Int)= 0.00181292 Iteration 6 RMS(Cart)= 0.00002130 RMS(Int)= 0.00183172 Iteration 7 RMS(Cart)= 0.00000963 RMS(Int)= 0.00184030 Iteration 8 RMS(Cart)= 0.00000436 RMS(Int)= 0.00184420 Iteration 9 RMS(Cart)= 0.00000197 RMS(Int)= 0.00184596 Iteration 10 RMS(Cart)= 0.00000089 RMS(Int)= 0.00184676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044213 -0.647360 -0.001126 2 7 0 0.076479 0.050071 0.730674 3 7 0 1.507178 -0.050072 1.094789 4 1 0 1.963015 0.647359 0.509717 5 1 0 -0.430224 -0.345139 1.519693 6 1 0 1.575054 0.345140 2.030038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018090 0.000000 3 N 1.991129 1.479699 0.000000 4 H 2.442584 1.991129 1.018090 0.000000 5 H 1.597884 1.017590 2.005277 2.780773 0.000000 6 H 2.780775 2.005278 1.017591 1.597882 2.181302 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.7216117 24.3743673 22.8088442 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9983051348 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000637 0.002809 -0.002495 Rot= 1.000000 -0.000185 -0.000000 0.000726 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908257889 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000106193 -0.000155197 -0.000158686 2 7 -0.000148520 -0.000485497 -0.000346722 3 7 0.000296296 0.000485603 -0.000233661 4 1 0.000168901 0.000155438 -0.000088632 5 1 -0.000225800 0.000383217 0.000383194 6 1 0.000015316 -0.000383564 0.000444507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485603 RMS 0.000295041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571127 RMS 0.000276443 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 94 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45255 R2 0.00447 0.30405 R3 0.00343 0.01080 0.44752 R4 0.00702 0.00447 0.00342 0.45255 R5 0.00343 0.01080 0.00199 0.00342 0.44751 A1 -0.00480 0.04574 0.00245 -0.00481 0.00245 A2 0.00425 -0.02933 0.01230 0.00426 0.01230 A3 0.01032 0.05404 0.01157 0.01032 0.01157 A4 -0.00480 0.04574 0.00245 -0.00481 0.00245 A5 0.01032 0.05404 0.01157 0.01032 0.01157 A6 0.00425 -0.02933 0.01230 0.00426 0.01231 D1 -0.01257 -0.03645 -0.00758 -0.01257 -0.00757 D2 -0.00167 -0.00540 -0.00188 -0.00167 -0.00188 D3 -0.00167 -0.00540 -0.00188 -0.00167 -0.00188 D4 0.00923 0.02564 0.00381 0.00923 0.00381 A1 A2 A3 A4 A5 A1 0.16991 A2 -0.01477 0.12758 A3 -0.01237 -0.03818 0.16993 A4 0.00991 -0.01477 -0.01237 0.16991 A5 -0.01237 -0.03819 0.00993 -0.01237 0.16993 A6 -0.01476 -0.03242 -0.03819 -0.01477 -0.03819 D1 -0.00314 -0.01105 -0.01770 -0.00314 -0.01771 D2 0.00102 -0.00321 -0.00139 0.00102 -0.00139 D3 0.00103 -0.00321 -0.00140 0.00103 -0.00140 D4 0.00520 0.00463 0.01492 0.00520 0.01492 A6 D1 D2 D3 D4 A6 0.12757 D1 -0.01105 0.02868 D2 -0.00321 0.00243 0.00262 D3 -0.00321 0.00244 0.00033 0.00263 D4 0.00463 -0.02151 -0.00178 -0.00179 0.02024 ITU= 0 Eigenvalues --- 0.02286 0.06610 0.13316 0.16000 0.16000 Eigenvalues --- 0.20216 0.36947 0.44553 0.44553 0.44776 Eigenvalues --- 0.469081000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.38590192D-05 EMin= 2.28582764D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00603164 RMS(Int)= 0.00004496 Iteration 2 RMS(Cart)= 0.00004391 RMS(Int)= 0.00001173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001173 Iteration 1 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92391 0.00023 0.00000 -0.00014 -0.00014 1.92378 R2 2.79623 0.00048 0.00000 -0.00069 -0.00069 2.79554 R3 1.92297 0.00026 0.00000 -0.00019 -0.00019 1.92278 R4 1.92391 0.00023 0.00000 -0.00014 -0.00014 1.92377 R5 1.92297 0.00026 0.00000 -0.00019 -0.00019 1.92278 A1 1.81846 0.00020 0.00000 0.00291 0.00290 1.82135 A2 1.80519 0.00015 0.00000 0.00818 0.00815 1.81334 A3 1.83835 0.00021 0.00000 0.00407 0.00406 1.84240 A4 1.81846 0.00020 0.00000 0.00291 0.00290 1.82135 A5 1.83835 0.00021 0.00000 0.00407 0.00406 1.84240 A6 1.80519 0.00016 0.00000 0.00818 0.00815 1.81334 D1 1.62315 -0.00007 0.00000 0.00000 0.00000 1.62315 D2 -2.76592 0.00025 0.00000 0.01152 0.01153 -2.75439 D3 -2.76592 0.00025 0.00000 0.01152 0.01153 -2.75439 D4 -0.87180 0.00057 0.00000 0.02304 0.02306 -0.84874 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.011756 0.001800 NO RMS Displacement 0.006039 0.001200 NO Predicted change in Energy=-1.196725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.043633 -0.651388 -0.001849 2 7 0 0.076782 0.046653 0.729315 3 7 0 1.507562 -0.046653 1.093450 4 1 0 1.962851 0.651388 0.508804 5 1 0 -0.432208 -0.338918 1.521496 6 1 0 1.575935 0.338919 2.032570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018018 0.000000 3 N 1.992885 1.479334 0.000000 4 H 2.446215 1.992884 1.018018 0.000000 5 H 1.602875 1.017490 2.007822 2.782545 0.000000 6 H 2.782547 2.007823 1.017490 1.602873 2.180206 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.8609968 24.3755616 22.7829170 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9933880951 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000438 -0.004363 -0.001699 Rot= 0.999999 0.000287 0.000000 -0.001127 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908269999 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000149430 -0.000456282 0.000458547 2 7 0.000166185 0.000593934 -0.000457503 3 7 0.000072772 -0.000593916 -0.000481436 4 1 -0.000088098 0.000456530 0.000474188 5 1 -0.000005113 0.000009853 0.000002020 6 1 0.000003684 -0.000010119 0.000004184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593934 RMS 0.000338426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677272 RMS 0.000235938 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 94 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.21D-05 DEPred=-1.20D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 8.4853D-01 9.3943D-02 Trust test= 1.01D+00 RLast= 3.13D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45257 R2 0.00456 0.30435 R3 0.00347 0.01094 0.44758 R4 0.00704 0.00456 0.00347 0.45257 R5 0.00347 0.01094 0.00206 0.00346 0.44758 A1 -0.00479 0.04583 0.00248 -0.00480 0.00248 A2 0.00430 -0.02914 0.01239 0.00430 0.01239 A3 0.01026 0.05399 0.01153 0.01026 0.01153 A4 -0.00479 0.04583 0.00249 -0.00479 0.00249 A5 0.01026 0.05399 0.01153 0.01027 0.01153 A6 0.00430 -0.02914 0.01239 0.00431 0.01240 D1 -0.01264 -0.03676 -0.00771 -0.01264 -0.00771 D2 -0.00171 -0.00551 -0.00194 -0.00171 -0.00194 D3 -0.00172 -0.00551 -0.00193 -0.00172 -0.00193 D4 0.00921 0.02574 0.00384 0.00921 0.00384 A1 A2 A3 A4 A5 A1 0.16991 A2 -0.01474 0.12769 A3 -0.01245 -0.03827 0.16975 A4 0.00991 -0.01474 -0.01245 0.16991 A5 -0.01246 -0.03828 0.00975 -0.01246 0.16976 A6 -0.01473 -0.03231 -0.03828 -0.01473 -0.03828 D1 -0.00319 -0.01121 -0.01753 -0.00319 -0.01754 D2 0.00097 -0.00329 -0.00143 0.00097 -0.00143 D3 0.00098 -0.00329 -0.00143 0.00098 -0.00143 D4 0.00514 0.00463 0.01467 0.00514 0.01468 A6 D1 D2 D3 D4 A6 0.12768 D1 -0.01122 0.02893 D2 -0.00329 0.00258 0.00265 D3 -0.00329 0.00258 0.00035 0.00265 D4 0.00463 -0.02147 -0.00188 -0.00189 0.02000 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02232 0.06549 0.13346 0.16000 0.16000 Eigenvalues --- 0.20224 0.36966 0.44553 0.44553 0.44779 Eigenvalues --- 0.469201000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.23153777D-02 Quartic linear search produced a step of 0.02219. Iteration 1 RMS(Cart)= 0.00014456 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92378 0.00000 -0.00000 -0.00001 -0.00001 1.92376 R2 2.79554 -0.00000 -0.00002 -0.00007 -0.00009 2.79545 R3 1.92278 0.00000 -0.00000 -0.00001 -0.00002 1.92276 R4 1.92377 0.00000 -0.00000 -0.00001 -0.00001 1.92376 R5 1.92278 0.00000 -0.00000 -0.00001 -0.00002 1.92276 A1 1.82135 -0.00009 0.00006 0.00002 0.00009 1.82144 A2 1.81334 -0.00027 0.00018 -0.00001 0.00017 1.81351 A3 1.84240 -0.00008 0.00009 0.00005 0.00014 1.84254 A4 1.82135 -0.00009 0.00006 0.00002 0.00009 1.82144 A5 1.84240 -0.00008 0.00009 0.00005 0.00014 1.84254 A6 1.81334 -0.00027 0.00018 -0.00001 0.00017 1.81351 D1 1.62315 0.00068 0.00000 0.00000 0.00000 1.62316 D2 -2.75439 0.00031 0.00026 0.00001 0.00027 -2.75412 D3 -2.75439 0.00031 0.00026 0.00001 0.00027 -2.75412 D4 -0.84874 -0.00005 0.00051 0.00003 0.00054 -0.84821 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000278 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-8.232462D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4793 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0175 -DE/DX = 0.0 ! ! R4 R(3,4) 1.018 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0175 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.3558 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 103.8969 -DE/DX = -0.0003 ! ! A3 A(3,2,5) 105.5619 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 104.3558 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 105.5619 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 103.8968 -DE/DX = -0.0003 ! ! D1 D(1,2,3,4) 92.9999 -DE/DX = 0.0007 ! ! D2 D(1,2,3,6) -157.8149 -DE/DX = 0.0003 ! ! D3 D(5,2,3,4) -157.8147 -DE/DX = 0.0003 ! ! D4 D(5,2,3,6) -48.6295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00250349 RMS(Int)= 0.00302570 Iteration 2 RMS(Cart)= 0.00001016 RMS(Int)= 0.00302568 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00302568 Iteration 1 RMS(Cart)= 0.00112847 RMS(Int)= 0.00136494 Iteration 2 RMS(Cart)= 0.00050914 RMS(Int)= 0.00152472 Iteration 3 RMS(Cart)= 0.00022987 RMS(Int)= 0.00168386 Iteration 4 RMS(Cart)= 0.00010381 RMS(Int)= 0.00176851 Iteration 5 RMS(Cart)= 0.00004689 RMS(Int)= 0.00180891 Iteration 6 RMS(Cart)= 0.00002118 RMS(Int)= 0.00182757 Iteration 7 RMS(Cart)= 0.00000957 RMS(Int)= 0.00183608 Iteration 8 RMS(Cart)= 0.00000432 RMS(Int)= 0.00183994 Iteration 9 RMS(Cart)= 0.00000195 RMS(Int)= 0.00184169 Iteration 10 RMS(Cart)= 0.00000088 RMS(Int)= 0.00184248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044573 -0.654799 0.001837 2 7 0 0.077450 0.048826 0.727353 3 7 0 1.507913 -0.048827 1.091407 4 1 0 1.961915 0.654799 0.512491 5 1 0 -0.430691 -0.336701 1.520089 6 1 0 1.575275 0.336702 2.030609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.018014 0.000000 3 N 1.991125 1.479289 0.000000 4 H 2.449859 1.991125 1.018014 0.000000 5 H 1.598551 1.017481 2.006196 2.779009 0.000000 6 H 2.779011 2.006197 1.017482 1.598549 2.176695 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.8009607 24.3751646 22.8153367 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0026327635 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000644 0.002785 -0.002522 Rot= 1.000000 -0.000183 0.000000 0.000720 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908280972 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000122651 -0.000199649 -0.000111222 2 7 -0.000135061 -0.000430189 -0.000388681 3 7 0.000304498 0.000430280 -0.000276902 4 1 0.000160723 0.000199818 -0.000039152 5 1 -0.000226265 0.000384184 0.000376834 6 1 0.000018756 -0.000384444 0.000439123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439123 RMS 0.000291095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562293 RMS 0.000275301 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 95 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45257 R2 0.00456 0.30435 R3 0.00347 0.01094 0.44758 R4 0.00704 0.00456 0.00347 0.45257 R5 0.00347 0.01094 0.00206 0.00346 0.44758 A1 -0.00479 0.04583 0.00248 -0.00480 0.00248 A2 0.00430 -0.02914 0.01239 0.00430 0.01239 A3 0.01026 0.05399 0.01153 0.01026 0.01153 A4 -0.00479 0.04583 0.00249 -0.00479 0.00249 A5 0.01026 0.05399 0.01153 0.01027 0.01153 A6 0.00430 -0.02914 0.01239 0.00431 0.01240 D1 -0.01264 -0.03676 -0.00771 -0.01264 -0.00771 D2 -0.00171 -0.00551 -0.00194 -0.00171 -0.00194 D3 -0.00172 -0.00551 -0.00193 -0.00172 -0.00193 D4 0.00921 0.02574 0.00384 0.00921 0.00384 A1 A2 A3 A4 A5 A1 0.16991 A2 -0.01474 0.12769 A3 -0.01245 -0.03827 0.16975 A4 0.00991 -0.01474 -0.01245 0.16991 A5 -0.01246 -0.03828 0.00975 -0.01246 0.16976 A6 -0.01473 -0.03231 -0.03828 -0.01473 -0.03828 D1 -0.00319 -0.01121 -0.01753 -0.00319 -0.01754 D2 0.00097 -0.00329 -0.00143 0.00097 -0.00143 D3 0.00098 -0.00329 -0.00143 0.00098 -0.00143 D4 0.00514 0.00463 0.01467 0.00514 0.01468 A6 D1 D2 D3 D4 A6 0.12768 D1 -0.01122 0.02893 D2 -0.00329 0.00258 0.00265 D3 -0.00329 0.00258 0.00035 0.00265 D4 0.00463 -0.02147 -0.00188 -0.00189 0.02000 ITU= 0 Eigenvalues --- 0.02239 0.06592 0.13328 0.16000 0.16000 Eigenvalues --- 0.20221 0.36952 0.44553 0.44553 0.44780 Eigenvalues --- 0.469221000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.40250211D-05 EMin= 2.23909495D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00611543 RMS(Int)= 0.00004634 Iteration 2 RMS(Cart)= 0.00004534 RMS(Int)= 0.00001224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001224 Iteration 1 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92377 0.00023 0.00000 -0.00014 -0.00014 1.92362 R2 2.79545 0.00048 0.00000 -0.00074 -0.00074 2.79471 R3 1.92276 0.00026 0.00000 -0.00020 -0.00020 1.92256 R4 1.92377 0.00023 0.00000 -0.00014 -0.00014 1.92362 R5 1.92276 0.00026 0.00000 -0.00020 -0.00020 1.92256 A1 1.81901 0.00019 0.00000 0.00297 0.00296 1.82197 A2 1.80648 0.00012 0.00000 0.00825 0.00822 1.81470 A3 1.84022 0.00020 0.00000 0.00416 0.00415 1.84437 A4 1.81901 0.00019 0.00000 0.00297 0.00296 1.82197 A5 1.84022 0.00020 0.00000 0.00416 0.00415 1.84437 A6 1.80648 0.00012 0.00000 0.00825 0.00822 1.81469 D1 1.64061 -0.00000 0.00000 0.00000 0.00000 1.64061 D2 -2.74617 0.00028 0.00000 0.01168 0.01169 -2.73448 D3 -2.74617 0.00028 0.00000 0.01168 0.01169 -2.73448 D4 -0.84976 0.00056 0.00000 0.02336 0.02338 -0.82638 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.011961 0.001800 NO RMS Displacement 0.006124 0.001200 NO Predicted change in Energy=-1.205440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.043963 -0.658890 0.001160 2 7 0 0.077763 0.045349 0.726025 3 7 0 1.508273 -0.045350 1.090092 4 1 0 1.961702 0.658889 0.511605 5 1 0 -0.432751 -0.330371 1.521804 6 1 0 1.576265 0.330372 2.033100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017938 0.000000 3 N 1.992897 1.478895 0.000000 4 H 2.453525 1.992896 1.017938 0.000000 5 H 1.603570 1.017376 2.008778 2.780745 0.000000 6 H 2.780747 2.008779 1.017376 1.603569 2.175810 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.9469349 24.3763807 22.7898615 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9980089394 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000429 -0.004435 -0.001664 Rot= 0.999999 0.000292 0.000000 -0.001146 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908293177 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000164899 -0.000499259 0.000510952 2 7 0.000182965 0.000651079 -0.000509715 3 7 0.000082990 -0.000651073 -0.000535287 4 1 -0.000099530 0.000499414 0.000527563 5 1 -0.000005367 0.000010224 0.000002119 6 1 0.000003841 -0.000010384 0.000004368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651079 RMS 0.000373419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748585 RMS 0.000260632 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 95 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.22D-05 DEPred=-1.21D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 8.4853D-01 9.5230D-02 Trust test= 1.01D+00 RLast= 3.17D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45259 R2 0.00466 0.30467 R3 0.00351 0.01109 0.44765 R4 0.00706 0.00466 0.00351 0.45259 R5 0.00351 0.01109 0.00212 0.00350 0.44764 A1 -0.00478 0.04593 0.00252 -0.00478 0.00252 A2 0.00435 -0.02894 0.01247 0.00435 0.01248 A3 0.01020 0.05395 0.01148 0.01021 0.01149 A4 -0.00478 0.04593 0.00252 -0.00478 0.00252 A5 0.01021 0.05395 0.01149 0.01021 0.01149 A6 0.00435 -0.02893 0.01248 0.00435 0.01248 D1 -0.01272 -0.03710 -0.00785 -0.01271 -0.00785 D2 -0.00176 -0.00562 -0.00199 -0.00176 -0.00199 D3 -0.00176 -0.00562 -0.00199 -0.00176 -0.00199 D4 0.00920 0.02586 0.00387 0.00919 0.00387 A1 A2 A3 A4 A5 A1 0.16991 A2 -0.01470 0.12780 A3 -0.01254 -0.03836 0.16957 A4 0.00991 -0.01470 -0.01255 0.16991 A5 -0.01255 -0.03837 0.00957 -0.01255 0.16958 A6 -0.01469 -0.03221 -0.03837 -0.01469 -0.03837 D1 -0.00324 -0.01138 -0.01735 -0.00324 -0.01736 D2 0.00092 -0.00338 -0.00146 0.00092 -0.00146 D3 0.00093 -0.00338 -0.00147 0.00093 -0.00147 D4 0.00508 0.00462 0.01443 0.00508 0.01443 A6 D1 D2 D3 D4 A6 0.12779 D1 -0.01139 0.02920 D2 -0.00338 0.00273 0.00267 D3 -0.00338 0.00273 0.00037 0.00267 D4 0.00463 -0.02144 -0.00199 -0.00199 0.01976 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02184 0.06530 0.13358 0.16000 0.16000 Eigenvalues --- 0.20229 0.36974 0.44553 0.44553 0.44783 Eigenvalues --- 0.469341000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.18366539D-02 Quartic linear search produced a step of 0.02324. Iteration 1 RMS(Cart)= 0.00015334 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92362 0.00000 -0.00000 -0.00001 -0.00001 1.92361 R2 2.79471 -0.00000 -0.00002 -0.00008 -0.00009 2.79461 R3 1.92256 0.00000 -0.00000 -0.00001 -0.00002 1.92254 R4 1.92362 0.00000 -0.00000 -0.00001 -0.00001 1.92361 R5 1.92256 0.00000 -0.00000 -0.00001 -0.00002 1.92255 A1 1.82197 -0.00010 0.00007 0.00003 0.00009 1.82206 A2 1.81470 -0.00030 0.00019 -0.00001 0.00018 1.81487 A3 1.84437 -0.00009 0.00010 0.00005 0.00015 1.84452 A4 1.82197 -0.00010 0.00007 0.00003 0.00009 1.82206 A5 1.84437 -0.00009 0.00010 0.00005 0.00015 1.84452 A6 1.81469 -0.00030 0.00019 -0.00001 0.00018 1.81487 D1 1.64061 0.00075 0.00000 0.00000 0.00000 1.64061 D2 -2.73448 0.00035 0.00027 0.00001 0.00029 -2.73420 D3 -2.73448 0.00035 0.00027 0.00001 0.00029 -2.73419 D4 -0.82638 -0.00006 0.00054 0.00003 0.00057 -0.82581 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000295 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-9.174277D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0179 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4789 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0174 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0179 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0174 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.391 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 103.9745 -DE/DX = -0.0003 ! ! A3 A(3,2,5) 105.6746 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 104.391 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 105.6746 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 103.9743 -DE/DX = -0.0003 ! ! D1 D(1,2,3,4) 93.9999 -DE/DX = 0.0007 ! ! D2 D(1,2,3,6) -156.6742 -DE/DX = 0.0003 ! ! D3 D(5,2,3,4) -156.6741 -DE/DX = 0.0003 ! ! D4 D(5,2,3,6) -47.3482 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00250833 RMS(Int)= 0.00302372 Iteration 2 RMS(Cart)= 0.00001015 RMS(Int)= 0.00302370 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00302370 Iteration 1 RMS(Cart)= 0.00112914 RMS(Int)= 0.00136225 Iteration 2 RMS(Cart)= 0.00050878 RMS(Int)= 0.00152169 Iteration 3 RMS(Cart)= 0.00022940 RMS(Int)= 0.00168026 Iteration 4 RMS(Cart)= 0.00010347 RMS(Int)= 0.00176447 Iteration 5 RMS(Cart)= 0.00004667 RMS(Int)= 0.00180461 Iteration 6 RMS(Cart)= 0.00002105 RMS(Int)= 0.00182313 Iteration 7 RMS(Cart)= 0.00000950 RMS(Int)= 0.00183156 Iteration 8 RMS(Cart)= 0.00000429 RMS(Int)= 0.00183538 Iteration 9 RMS(Cart)= 0.00000193 RMS(Int)= 0.00183710 Iteration 10 RMS(Cart)= 0.00000087 RMS(Int)= 0.00183788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044897 -0.662271 0.004878 2 7 0 0.078433 0.047506 0.724041 3 7 0 1.508633 -0.047506 1.088029 4 1 0 1.960745 0.662271 0.515317 5 1 0 -0.431200 -0.328162 1.520397 6 1 0 1.575575 0.328163 2.031123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017934 0.000000 3 N 1.991132 1.478846 0.000000 4 H 2.457145 1.991131 1.017933 0.000000 5 H 1.599268 1.017367 2.007153 2.777147 0.000000 6 H 2.777150 2.007154 1.017367 1.599266 2.172268 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.8854688 24.3761745 22.8224045 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0073184184 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000651 0.002761 -0.002549 Rot= 1.000000 -0.000182 0.000000 0.000713 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908306414 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000140256 -0.000246976 -0.000059132 2 7 -0.000120557 -0.000370713 -0.000435149 3 7 0.000313941 0.000370782 -0.000324608 4 1 0.000151345 0.000247064 0.000014952 5 1 -0.000226743 0.000384943 0.000370322 6 1 0.000022270 -0.000385100 0.000433614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435149 RMS 0.000291034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552635 RMS 0.000276176 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 96 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45259 R2 0.00466 0.30467 R3 0.00351 0.01109 0.44765 R4 0.00706 0.00466 0.00351 0.45259 R5 0.00351 0.01109 0.00212 0.00350 0.44764 A1 -0.00478 0.04593 0.00252 -0.00478 0.00252 A2 0.00435 -0.02894 0.01247 0.00435 0.01248 A3 0.01020 0.05395 0.01148 0.01021 0.01149 A4 -0.00478 0.04593 0.00252 -0.00478 0.00252 A5 0.01021 0.05395 0.01149 0.01021 0.01149 A6 0.00435 -0.02893 0.01248 0.00435 0.01248 D1 -0.01272 -0.03710 -0.00785 -0.01271 -0.00785 D2 -0.00176 -0.00562 -0.00199 -0.00176 -0.00199 D3 -0.00176 -0.00562 -0.00199 -0.00176 -0.00199 D4 0.00920 0.02586 0.00387 0.00919 0.00387 A1 A2 A3 A4 A5 A1 0.16991 A2 -0.01470 0.12780 A3 -0.01254 -0.03836 0.16957 A4 0.00991 -0.01470 -0.01255 0.16991 A5 -0.01255 -0.03837 0.00957 -0.01255 0.16958 A6 -0.01469 -0.03221 -0.03837 -0.01469 -0.03837 D1 -0.00324 -0.01138 -0.01735 -0.00324 -0.01736 D2 0.00092 -0.00338 -0.00146 0.00092 -0.00146 D3 0.00093 -0.00338 -0.00147 0.00093 -0.00147 D4 0.00508 0.00462 0.01443 0.00508 0.01443 A6 D1 D2 D3 D4 A6 0.12779 D1 -0.01139 0.02920 D2 -0.00338 0.00273 0.00267 D3 -0.00338 0.00273 0.00037 0.00267 D4 0.00463 -0.02144 -0.00199 -0.00199 0.01976 ITU= 0 Eigenvalues --- 0.02191 0.06574 0.13340 0.16000 0.16000 Eigenvalues --- 0.20226 0.36960 0.44553 0.44553 0.44784 Eigenvalues --- 0.469361000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.41914264D-05 EMin= 2.19122037D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00620348 RMS(Int)= 0.00004781 Iteration 2 RMS(Cart)= 0.00004686 RMS(Int)= 0.00001279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001279 Iteration 1 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92362 0.00023 0.00000 -0.00015 -0.00015 1.92346 R2 2.79461 0.00049 0.00000 -0.00080 -0.00080 2.79381 R3 1.92254 0.00026 0.00000 -0.00021 -0.00021 1.92234 R4 1.92361 0.00023 0.00000 -0.00015 -0.00015 1.92346 R5 1.92255 0.00026 0.00000 -0.00021 -0.00021 1.92234 A1 1.81962 0.00019 0.00000 0.00304 0.00302 1.82264 A2 1.80786 0.00009 0.00000 0.00832 0.00828 1.81615 A3 1.84219 0.00020 0.00000 0.00426 0.00425 1.84644 A4 1.81962 0.00019 0.00000 0.00304 0.00302 1.82264 A5 1.84219 0.00020 0.00000 0.00426 0.00425 1.84644 A6 1.80786 0.00009 0.00000 0.00832 0.00828 1.81615 D1 1.65806 0.00007 0.00000 0.00000 0.00000 1.65806 D2 -2.72626 0.00031 0.00000 0.01185 0.01186 -2.71440 D3 -2.72625 0.00031 0.00000 0.01185 0.01186 -2.71439 D4 -0.82738 0.00055 0.00000 0.02370 0.02372 -0.80366 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.012172 0.001800 NO RMS Displacement 0.006212 0.001200 NO Predicted change in Energy=-1.214227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044255 -0.666424 0.004250 2 7 0 0.078756 0.043968 0.722746 3 7 0 1.508969 -0.043969 1.086737 4 1 0 1.960481 0.666424 0.514459 5 1 0 -0.433339 -0.321721 1.522021 6 1 0 1.576678 0.321722 2.033572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017853 0.000000 3 N 1.992921 1.478422 0.000000 4 H 2.460847 1.992919 1.017852 0.000000 5 H 1.604318 1.017256 2.009771 2.778847 0.000000 6 H 2.778849 2.009772 1.017257 1.604316 2.171606 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.0382878 24.3774231 22.7974241 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0030081555 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000420 -0.004508 -0.001628 Rot= 0.999999 0.000296 0.000000 -0.001165 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908318714 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000181533 -0.000545024 0.000568036 2 7 0.000200954 0.000712024 -0.000566613 3 7 0.000094385 -0.000712028 -0.000593821 4 1 -0.000112168 0.000545076 0.000585608 5 1 -0.000005638 0.000010602 0.000002222 6 1 0.000004000 -0.000010651 0.000004569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712028 RMS 0.000411131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000825666 RMS 0.000287296 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 96 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.23D-05 DEPred=-1.21D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 8.4853D-01 9.6579D-02 Trust test= 1.01D+00 RLast= 3.22D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45261 R2 0.00477 0.30502 R3 0.00355 0.01124 0.44771 R4 0.00708 0.00477 0.00355 0.45261 R5 0.00355 0.01124 0.00218 0.00354 0.44771 A1 -0.00477 0.04603 0.00255 -0.00477 0.00255 A2 0.00440 -0.02872 0.01256 0.00440 0.01256 A3 0.01015 0.05391 0.01144 0.01015 0.01145 A4 -0.00477 0.04603 0.00255 -0.00477 0.00255 A5 0.01015 0.05391 0.01144 0.01015 0.01145 A6 0.00440 -0.02872 0.01256 0.00440 0.01257 D1 -0.01279 -0.03746 -0.00799 -0.01279 -0.00799 D2 -0.00181 -0.00573 -0.00205 -0.00181 -0.00205 D3 -0.00181 -0.00574 -0.00205 -0.00181 -0.00205 D4 0.00918 0.02599 0.00390 0.00918 0.00390 A1 A2 A3 A4 A5 A1 0.16990 A2 -0.01467 0.12790 A3 -0.01264 -0.03845 0.16938 A4 0.00990 -0.01467 -0.01264 0.16990 A5 -0.01264 -0.03846 0.00939 -0.01264 0.16939 A6 -0.01466 -0.03210 -0.03846 -0.01466 -0.03846 D1 -0.00328 -0.01156 -0.01718 -0.00328 -0.01718 D2 0.00086 -0.00347 -0.00150 0.00086 -0.00150 D3 0.00087 -0.00347 -0.00150 0.00087 -0.00150 D4 0.00502 0.00462 0.01418 0.00502 0.01419 A6 D1 D2 D3 D4 A6 0.12790 D1 -0.01156 0.02947 D2 -0.00347 0.00288 0.00270 D3 -0.00347 0.00289 0.00040 0.00270 D4 0.00462 -0.02140 -0.00209 -0.00209 0.01953 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02135 0.06510 0.13371 0.16000 0.16000 Eigenvalues --- 0.20235 0.36983 0.44553 0.44553 0.44787 Eigenvalues --- 0.469491000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.13467069D-02 Quartic linear search produced a step of 0.02434. Iteration 1 RMS(Cart)= 0.00016280 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92346 0.00000 -0.00000 -0.00001 -0.00001 1.92345 R2 2.79381 -0.00000 -0.00002 -0.00008 -0.00010 2.79371 R3 1.92234 0.00000 -0.00001 -0.00001 -0.00002 1.92232 R4 1.92346 0.00000 -0.00000 -0.00001 -0.00001 1.92345 R5 1.92234 0.00000 -0.00001 -0.00001 -0.00002 1.92232 A1 1.82264 -0.00011 0.00007 0.00003 0.00010 1.82274 A2 1.81615 -0.00033 0.00020 -0.00001 0.00019 1.81633 A3 1.84644 -0.00010 0.00010 0.00005 0.00016 1.84660 A4 1.82264 -0.00011 0.00007 0.00003 0.00010 1.82274 A5 1.84644 -0.00010 0.00010 0.00005 0.00016 1.84660 A6 1.81615 -0.00033 0.00020 -0.00001 0.00019 1.81633 D1 1.65806 0.00083 0.00000 0.00000 0.00000 1.65806 D2 -2.71440 0.00038 0.00029 0.00001 0.00030 -2.71409 D3 -2.71439 0.00038 0.00029 0.00001 0.00030 -2.71409 D4 -0.80366 -0.00006 0.00058 0.00003 0.00061 -0.80306 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000314 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.023411D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0179 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4784 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0173 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0179 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0173 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.4297 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 104.0576 -DE/DX = -0.0003 ! ! A3 A(3,2,5) 105.7932 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 104.4296 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 105.7932 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 104.0575 -DE/DX = -0.0003 ! ! D1 D(1,2,3,4) 94.9999 -DE/DX = 0.0008 ! ! D2 D(1,2,3,6) -155.5234 -DE/DX = 0.0004 ! ! D3 D(5,2,3,4) -155.5232 -DE/DX = 0.0004 ! ! D4 D(5,2,3,6) -46.0465 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00251339 RMS(Int)= 0.00302158 Iteration 2 RMS(Cart)= 0.00001015 RMS(Int)= 0.00302157 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00302157 Iteration 1 RMS(Cart)= 0.00112980 RMS(Int)= 0.00135938 Iteration 2 RMS(Cart)= 0.00050835 RMS(Int)= 0.00151844 Iteration 3 RMS(Cart)= 0.00022889 RMS(Int)= 0.00167639 Iteration 4 RMS(Cart)= 0.00010309 RMS(Int)= 0.00176014 Iteration 5 RMS(Cart)= 0.00004644 RMS(Int)= 0.00180001 Iteration 6 RMS(Cart)= 0.00002092 RMS(Int)= 0.00181836 Iteration 7 RMS(Cart)= 0.00000942 RMS(Int)= 0.00182671 Iteration 8 RMS(Cart)= 0.00000425 RMS(Int)= 0.00183049 Iteration 9 RMS(Cart)= 0.00000191 RMS(Int)= 0.00183219 Iteration 10 RMS(Cart)= 0.00000086 RMS(Int)= 0.00183296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045182 -0.669777 0.008001 2 7 0 0.079429 0.046107 0.720740 3 7 0 1.509337 -0.046107 1.084653 4 1 0 1.959502 0.669777 0.518196 5 1 0 -0.431755 -0.319519 1.520616 6 1 0 1.575958 0.319520 2.031580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017848 0.000000 3 N 1.991149 1.478368 0.000000 4 H 2.464440 1.991147 1.017848 0.000000 5 H 1.600038 1.017247 2.008147 2.775187 0.000000 6 H 2.775189 2.008147 1.017247 1.600037 2.168032 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.9753313 24.3774243 22.8300933 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0123863989 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000658 0.002737 -0.002575 Rot= 1.000000 -0.000180 0.000000 0.000707 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908334397 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000159055 -0.000297248 -0.000002124 2 7 -0.000104974 -0.000306928 -0.000486420 3 7 0.000324737 0.000306970 -0.000377052 4 1 0.000140669 0.000297253 0.000073962 5 1 -0.000227233 0.000385481 0.000363655 6 1 0.000025857 -0.000385528 0.000427979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486420 RMS 0.000295889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542084 RMS 0.000279588 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 97 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45261 R2 0.00477 0.30502 R3 0.00355 0.01124 0.44771 R4 0.00708 0.00477 0.00355 0.45261 R5 0.00355 0.01124 0.00218 0.00354 0.44771 A1 -0.00477 0.04603 0.00255 -0.00477 0.00255 A2 0.00440 -0.02872 0.01256 0.00440 0.01256 A3 0.01015 0.05391 0.01144 0.01015 0.01145 A4 -0.00477 0.04603 0.00255 -0.00477 0.00255 A5 0.01015 0.05391 0.01144 0.01015 0.01145 A6 0.00440 -0.02872 0.01256 0.00440 0.01257 D1 -0.01279 -0.03746 -0.00799 -0.01279 -0.00799 D2 -0.00181 -0.00573 -0.00205 -0.00181 -0.00205 D3 -0.00181 -0.00574 -0.00205 -0.00181 -0.00205 D4 0.00918 0.02599 0.00390 0.00918 0.00390 A1 A2 A3 A4 A5 A1 0.16990 A2 -0.01467 0.12790 A3 -0.01264 -0.03845 0.16938 A4 0.00990 -0.01467 -0.01264 0.16990 A5 -0.01264 -0.03846 0.00939 -0.01264 0.16939 A6 -0.01466 -0.03210 -0.03846 -0.01466 -0.03846 D1 -0.00328 -0.01156 -0.01718 -0.00328 -0.01718 D2 0.00086 -0.00347 -0.00150 0.00086 -0.00150 D3 0.00087 -0.00347 -0.00150 0.00087 -0.00150 D4 0.00502 0.00462 0.01418 0.00502 0.01419 A6 D1 D2 D3 D4 A6 0.12790 D1 -0.01156 0.02947 D2 -0.00347 0.00288 0.00270 D3 -0.00347 0.00289 0.00040 0.00270 D4 0.00462 -0.02140 -0.00209 -0.00209 0.01953 ITU= 0 Eigenvalues --- 0.02142 0.06554 0.13353 0.16000 0.16000 Eigenvalues --- 0.20232 0.36970 0.44553 0.44553 0.44788 Eigenvalues --- 0.469511000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.43577717D-05 EMin= 2.14221911D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00629601 RMS(Int)= 0.00004937 Iteration 2 RMS(Cart)= 0.00004847 RMS(Int)= 0.00001337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001337 Iteration 1 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92345 0.00023 0.00000 -0.00016 -0.00016 1.92329 R2 2.79371 0.00049 0.00000 -0.00086 -0.00086 2.79285 R3 1.92232 0.00026 0.00000 -0.00022 -0.00022 1.92210 R4 1.92345 0.00023 0.00000 -0.00016 -0.00016 1.92329 R5 1.92232 0.00026 0.00000 -0.00022 -0.00022 1.92210 A1 1.82029 0.00018 0.00000 0.00310 0.00309 1.82338 A2 1.80935 0.00006 0.00000 0.00839 0.00835 1.81770 A3 1.84426 0.00019 0.00000 0.00437 0.00436 1.84861 A4 1.82029 0.00018 0.00000 0.00310 0.00309 1.82338 A5 1.84426 0.00019 0.00000 0.00437 0.00436 1.84861 A6 1.80934 0.00006 0.00000 0.00839 0.00835 1.81770 D1 1.67551 0.00014 0.00000 0.00000 0.00000 1.67551 D2 -2.70616 0.00034 0.00000 0.01203 0.01204 -2.69412 D3 -2.70616 0.00034 0.00000 0.01203 0.01204 -2.69412 D4 -0.80465 0.00054 0.00000 0.02405 0.02407 -0.78057 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.012391 0.001800 NO RMS Displacement 0.006305 0.001200 NO Predicted change in Energy=-1.223070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044507 -0.673995 0.007424 2 7 0 0.079763 0.042507 0.719480 3 7 0 1.509646 -0.042508 1.083387 4 1 0 1.959186 0.673995 0.517367 5 1 0 -0.433977 -0.312962 1.522144 6 1 0 1.577179 0.312963 2.033985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017763 0.000000 3 N 1.992954 1.477911 0.000000 4 H 2.468178 1.992952 1.017762 0.000000 5 H 1.605119 1.017131 2.010801 2.776848 0.000000 6 H 2.776851 2.010802 1.017131 1.605117 2.167605 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.1352649 24.3787177 22.8056542 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0084115638 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000411 -0.004583 -0.001590 Rot= 0.999999 0.000301 0.000000 -0.001184 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908346794 A.U. after 8 cycles NFock= 8 Conv=0.99D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000199376 -0.000593635 0.000630077 2 7 0.000220171 0.000776877 -0.000628480 3 7 0.000107072 -0.000776887 -0.000657303 4 1 -0.000126107 0.000593585 0.000648594 5 1 -0.000005924 0.000010992 0.000002323 6 1 0.000004164 -0.000010932 0.000004788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776887 RMS 0.000451692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908823 RMS 0.000316027 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 97 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.24D-05 DEPred=-1.22D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 8.4853D-01 9.7992D-02 Trust test= 1.01D+00 RLast= 3.27D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45263 R2 0.00488 0.30541 R3 0.00359 0.01141 0.44777 R4 0.00710 0.00488 0.00358 0.45263 R5 0.00359 0.01140 0.00225 0.00358 0.44777 A1 -0.00476 0.04614 0.00258 -0.00476 0.00258 A2 0.00444 -0.02850 0.01264 0.00445 0.01264 A3 0.01009 0.05388 0.01140 0.01009 0.01140 A4 -0.00476 0.04614 0.00259 -0.00476 0.00259 A5 0.01010 0.05388 0.01140 0.01010 0.01140 A6 0.00445 -0.02849 0.01264 0.00445 0.01265 D1 -0.01287 -0.03786 -0.00813 -0.01287 -0.00813 D2 -0.00185 -0.00586 -0.00211 -0.00185 -0.00211 D3 -0.00185 -0.00586 -0.00210 -0.00185 -0.00211 D4 0.00916 0.02614 0.00392 0.00916 0.00392 A1 A2 A3 A4 A5 A1 0.16989 A2 -0.01464 0.12801 A3 -0.01273 -0.03854 0.16920 A4 0.00989 -0.01464 -0.01274 0.16989 A5 -0.01274 -0.03855 0.00920 -0.01274 0.16921 A6 -0.01463 -0.03200 -0.03855 -0.01463 -0.03855 D1 -0.00332 -0.01173 -0.01700 -0.00333 -0.01701 D2 0.00081 -0.00356 -0.00153 0.00081 -0.00153 D3 0.00082 -0.00356 -0.00154 0.00082 -0.00154 D4 0.00495 0.00462 0.01394 0.00495 0.01394 A6 D1 D2 D3 D4 A6 0.12800 D1 -0.01173 0.02976 D2 -0.00356 0.00304 0.00273 D3 -0.00356 0.00305 0.00043 0.00273 D4 0.00462 -0.02137 -0.00219 -0.00219 0.01929 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02085 0.06489 0.13384 0.16000 0.16000 Eigenvalues --- 0.20240 0.36996 0.44553 0.44553 0.44790 Eigenvalues --- 0.469641000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.08456971D-02 Quartic linear search produced a step of 0.02552. Iteration 1 RMS(Cart)= 0.00017303 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92329 0.00000 -0.00000 -0.00001 -0.00001 1.92328 R2 2.79285 -0.00000 -0.00002 -0.00009 -0.00011 2.79274 R3 1.92210 0.00000 -0.00001 -0.00001 -0.00002 1.92208 R4 1.92329 0.00000 -0.00000 -0.00001 -0.00001 1.92328 R5 1.92210 0.00000 -0.00001 -0.00001 -0.00002 1.92208 A1 1.82338 -0.00012 0.00008 0.00003 0.00011 1.82349 A2 1.81770 -0.00036 0.00021 -0.00002 0.00020 1.81790 A3 1.84861 -0.00011 0.00011 0.00006 0.00017 1.84878 A4 1.82338 -0.00012 0.00008 0.00003 0.00011 1.82349 A5 1.84861 -0.00011 0.00011 0.00006 0.00017 1.84878 A6 1.81770 -0.00036 0.00021 -0.00002 0.00020 1.81789 D1 1.67551 0.00091 0.00000 0.00000 0.00000 1.67551 D2 -2.69412 0.00042 0.00031 0.00002 0.00032 -2.69380 D3 -2.69412 0.00042 0.00031 0.00002 0.00032 -2.69380 D4 -0.78057 -0.00007 0.00061 0.00003 0.00065 -0.77993 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-1.142928D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0178 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4779 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0171 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0178 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0171 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.472 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 104.1465 -DE/DX = -0.0004 ! ! A3 A(3,2,5) 105.9178 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 104.4719 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 105.9178 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 104.1464 -DE/DX = -0.0004 ! ! D1 D(1,2,3,4) 95.9999 -DE/DX = 0.0009 ! ! D2 D(1,2,3,6) -154.3619 -DE/DX = 0.0004 ! ! D3 D(5,2,3,4) -154.3617 -DE/DX = 0.0004 ! ! D4 D(5,2,3,6) -44.7235 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00251866 RMS(Int)= 0.00301930 Iteration 2 RMS(Cart)= 0.00001015 RMS(Int)= 0.00301928 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00301928 Iteration 1 RMS(Cart)= 0.00113042 RMS(Int)= 0.00135630 Iteration 2 RMS(Cart)= 0.00050786 RMS(Int)= 0.00151496 Iteration 3 RMS(Cart)= 0.00022833 RMS(Int)= 0.00167225 Iteration 4 RMS(Cart)= 0.00010268 RMS(Int)= 0.00175551 Iteration 5 RMS(Cart)= 0.00004619 RMS(Int)= 0.00179508 Iteration 6 RMS(Cart)= 0.00002077 RMS(Int)= 0.00181327 Iteration 7 RMS(Cart)= 0.00000935 RMS(Int)= 0.00182153 Iteration 8 RMS(Cart)= 0.00000420 RMS(Int)= 0.00182526 Iteration 9 RMS(Cart)= 0.00000189 RMS(Int)= 0.00182694 Iteration 10 RMS(Cart)= 0.00000085 RMS(Int)= 0.00182770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045425 -0.677319 0.011206 2 7 0 0.080438 0.044627 0.717452 3 7 0 1.510022 -0.044628 1.081283 4 1 0 1.958184 0.677319 0.521128 5 1 0 -0.432358 -0.310768 1.520739 6 1 0 1.576428 0.310769 2.031977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017758 0.000000 3 N 1.991175 1.477854 0.000000 4 H 2.471743 1.991173 1.017757 0.000000 5 H 1.600864 1.017122 2.009178 2.773126 0.000000 6 H 2.773129 2.009178 1.017122 1.600863 2.164000 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.0707589 24.3789425 22.8384522 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0178622843 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000664 0.002711 -0.002602 Rot= 1.000000 -0.000178 0.000000 0.000700 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908365113 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000179094 -0.000350527 0.000060095 2 7 -0.000088260 -0.000238700 -0.000542797 3 7 0.000336990 0.000238713 -0.000434528 4 1 0.000128586 0.000350451 0.000138168 5 1 -0.000227733 0.000385782 0.000356838 6 1 0.000029512 -0.000385719 0.000422225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542797 RMS 0.000306567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530565 RMS 0.000286051 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 98 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45263 R2 0.00488 0.30541 R3 0.00359 0.01141 0.44777 R4 0.00710 0.00488 0.00358 0.45263 R5 0.00359 0.01140 0.00225 0.00358 0.44777 A1 -0.00476 0.04614 0.00258 -0.00476 0.00258 A2 0.00444 -0.02850 0.01264 0.00445 0.01264 A3 0.01009 0.05388 0.01140 0.01009 0.01140 A4 -0.00476 0.04614 0.00259 -0.00476 0.00259 A5 0.01010 0.05388 0.01140 0.01010 0.01140 A6 0.00445 -0.02849 0.01264 0.00445 0.01265 D1 -0.01287 -0.03786 -0.00813 -0.01287 -0.00813 D2 -0.00185 -0.00586 -0.00211 -0.00185 -0.00211 D3 -0.00185 -0.00586 -0.00210 -0.00185 -0.00211 D4 0.00916 0.02614 0.00392 0.00916 0.00392 A1 A2 A3 A4 A5 A1 0.16989 A2 -0.01464 0.12801 A3 -0.01273 -0.03854 0.16920 A4 0.00989 -0.01464 -0.01274 0.16989 A5 -0.01274 -0.03855 0.00920 -0.01274 0.16921 A6 -0.01463 -0.03200 -0.03855 -0.01463 -0.03855 D1 -0.00332 -0.01173 -0.01700 -0.00333 -0.01701 D2 0.00081 -0.00356 -0.00153 0.00081 -0.00153 D3 0.00082 -0.00356 -0.00154 0.00082 -0.00154 D4 0.00495 0.00462 0.01394 0.00495 0.01394 A6 D1 D2 D3 D4 A6 0.12800 D1 -0.01173 0.02976 D2 -0.00356 0.00304 0.00273 D3 -0.00356 0.00305 0.00043 0.00273 D4 0.00462 -0.02137 -0.00219 -0.00219 0.01929 ITU= 0 Eigenvalues --- 0.02092 0.06533 0.13366 0.16000 0.16000 Eigenvalues --- 0.20237 0.36982 0.44553 0.44553 0.44792 Eigenvalues --- 0.469661000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.45235273D-05 EMin= 2.09210660D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00639325 RMS(Int)= 0.00005104 Iteration 2 RMS(Cart)= 0.00005018 RMS(Int)= 0.00001399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001399 Iteration 1 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92328 0.00023 0.00000 -0.00017 -0.00017 1.92311 R2 2.79274 0.00050 0.00000 -0.00093 -0.00093 2.79181 R3 1.92208 0.00026 0.00000 -0.00023 -0.00023 1.92185 R4 1.92328 0.00023 0.00000 -0.00017 -0.00017 1.92311 R5 1.92208 0.00026 0.00000 -0.00023 -0.00023 1.92185 A1 1.82102 0.00017 0.00000 0.00318 0.00316 1.82418 A2 1.81093 0.00002 0.00000 0.00846 0.00843 1.81936 A3 1.84644 0.00018 0.00000 0.00447 0.00446 1.85090 A4 1.82102 0.00017 0.00000 0.00317 0.00316 1.82418 A5 1.84644 0.00018 0.00000 0.00447 0.00446 1.85090 A6 1.81093 0.00002 0.00000 0.00846 0.00843 1.81936 D1 1.69297 0.00023 0.00000 0.00000 0.00000 1.69297 D2 -2.68588 0.00038 0.00000 0.01221 0.01222 -2.67365 D3 -2.68588 0.00038 0.00000 0.01221 0.01222 -2.67365 D4 -0.78154 0.00053 0.00000 0.02443 0.02445 -0.75709 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.012618 0.001800 NO RMS Displacement 0.006403 0.001200 NO Predicted change in Energy=-1.231950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044717 -0.681602 0.010683 2 7 0 0.080784 0.040964 0.716228 3 7 0 1.510304 -0.040965 1.080043 4 1 0 1.957812 0.681602 0.520330 5 1 0 -0.434667 -0.304090 1.522167 6 1 0 1.577773 0.304091 2.034335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017667 0.000000 3 N 1.992997 1.477362 0.000000 4 H 2.475518 1.992995 1.017667 0.000000 5 H 1.605977 1.017000 2.011869 2.774747 0.000000 6 H 2.774750 2.011869 1.017000 1.605975 2.163819 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.2380906 24.3802941 22.8146048 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0142465448 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000401 -0.004660 -0.001551 Rot= 0.999999 0.000306 0.000000 -0.001204 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908377607 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000218474 -0.000645141 0.000697362 2 7 0.000240697 0.000845735 -0.000695606 3 7 0.000121122 -0.000845748 -0.000726029 4 1 -0.000141450 0.000644996 0.000716801 5 1 -0.000006229 0.000011383 0.000002433 6 1 0.000004333 -0.000011225 0.000005039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845748 RMS 0.000495231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000998365 RMS 0.000346928 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 98 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.25D-05 DEPred=-1.23D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 8.4853D-01 9.9474D-02 Trust test= 1.01D+00 RLast= 3.32D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45265 R2 0.00500 0.30584 R3 0.00363 0.01157 0.44783 R4 0.00713 0.00500 0.00362 0.45265 R5 0.00363 0.01157 0.00231 0.00362 0.44783 A1 -0.00475 0.04626 0.00261 -0.00475 0.00261 A2 0.00449 -0.02826 0.01272 0.00449 0.01272 A3 0.01004 0.05385 0.01136 0.01004 0.01136 A4 -0.00475 0.04626 0.00261 -0.00475 0.00261 A5 0.01004 0.05386 0.01136 0.01004 0.01136 A6 0.00449 -0.02826 0.01272 0.00450 0.01273 D1 -0.01295 -0.03828 -0.00827 -0.01295 -0.00827 D2 -0.00190 -0.00599 -0.00217 -0.00190 -0.00217 D3 -0.00190 -0.00599 -0.00216 -0.00190 -0.00217 D4 0.00915 0.02630 0.00394 0.00915 0.00394 A1 A2 A3 A4 A5 A1 0.16987 A2 -0.01461 0.12811 A3 -0.01283 -0.03863 0.16901 A4 0.00987 -0.01461 -0.01284 0.16988 A5 -0.01284 -0.03864 0.00902 -0.01284 0.16902 A6 -0.01460 -0.03190 -0.03864 -0.01461 -0.03864 D1 -0.00336 -0.01190 -0.01683 -0.00337 -0.01683 D2 0.00075 -0.00365 -0.00157 0.00075 -0.00157 D3 0.00076 -0.00365 -0.00157 0.00076 -0.00157 D4 0.00487 0.00461 0.01369 0.00488 0.01369 A6 D1 D2 D3 D4 A6 0.12810 D1 -0.01191 0.03006 D2 -0.00365 0.00321 0.00276 D3 -0.00365 0.00321 0.00046 0.00276 D4 0.00461 -0.02134 -0.00230 -0.00230 0.01905 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02033 0.06465 0.13398 0.16000 0.16000 Eigenvalues --- 0.20245 0.37010 0.44553 0.44553 0.44794 Eigenvalues --- 0.469801000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.03337861D-02 Quartic linear search produced a step of 0.02677. Iteration 1 RMS(Cart)= 0.00018411 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92311 0.00000 -0.00000 -0.00001 -0.00002 1.92310 R2 2.79181 -0.00000 -0.00002 -0.00009 -0.00012 2.79169 R3 1.92185 0.00000 -0.00001 -0.00001 -0.00002 1.92183 R4 1.92311 0.00000 -0.00000 -0.00001 -0.00002 1.92310 R5 1.92185 0.00000 -0.00001 -0.00001 -0.00002 1.92183 A1 1.82418 -0.00014 0.00008 0.00003 0.00012 1.82430 A2 1.81936 -0.00040 0.00023 -0.00002 0.00021 1.81957 A3 1.85090 -0.00012 0.00012 0.00006 0.00018 1.85107 A4 1.82418 -0.00014 0.00008 0.00003 0.00012 1.82430 A5 1.85090 -0.00012 0.00012 0.00006 0.00018 1.85107 A6 1.81936 -0.00040 0.00023 -0.00002 0.00021 1.81956 D1 1.69297 0.00100 0.00000 0.00000 0.00000 1.69297 D2 -2.67365 0.00046 0.00033 0.00002 0.00035 -2.67331 D3 -2.67365 0.00046 0.00033 0.00002 0.00035 -2.67331 D4 -0.75709 -0.00008 0.00065 0.00003 0.00069 -0.75640 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-1.278034D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0177 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4774 -DE/DX = 0.0 ! ! R3 R(2,5) 1.017 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0177 -DE/DX = 0.0 ! ! R5 R(3,6) 1.017 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.5181 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 104.2415 -DE/DX = -0.0004 ! ! A3 A(3,2,5) 106.0486 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 104.5179 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 106.0486 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 104.2414 -DE/DX = -0.0004 ! ! D1 D(1,2,3,4) 96.9999 -DE/DX = 0.001 ! ! D2 D(1,2,3,6) -153.1891 -DE/DX = 0.0005 ! ! D3 D(5,2,3,4) -153.1889 -DE/DX = 0.0005 ! ! D4 D(5,2,3,6) -43.3779 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00252416 RMS(Int)= 0.00301685 Iteration 2 RMS(Cart)= 0.00001015 RMS(Int)= 0.00301683 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00301683 Iteration 1 RMS(Cart)= 0.00113102 RMS(Int)= 0.00135300 Iteration 2 RMS(Cart)= 0.00050730 RMS(Int)= 0.00151124 Iteration 3 RMS(Cart)= 0.00022771 RMS(Int)= 0.00166782 Iteration 4 RMS(Cart)= 0.00010224 RMS(Int)= 0.00175055 Iteration 5 RMS(Cart)= 0.00004591 RMS(Int)= 0.00178980 Iteration 6 RMS(Cart)= 0.00002062 RMS(Int)= 0.00180782 Iteration 7 RMS(Cart)= 0.00000926 RMS(Int)= 0.00181599 Iteration 8 RMS(Cart)= 0.00000416 RMS(Int)= 0.00181967 Iteration 9 RMS(Cart)= 0.00000187 RMS(Int)= 0.00182133 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00182207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045625 -0.684898 0.014497 2 7 0 0.081462 0.043065 0.714179 3 7 0 1.510688 -0.043066 1.077918 4 1 0 1.956786 0.684898 0.524113 5 1 0 -0.433014 -0.301903 1.520765 6 1 0 1.576992 0.301904 2.032313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017661 0.000000 3 N 1.991212 1.477300 0.000000 4 H 2.479052 1.991210 1.017661 0.000000 5 H 1.601749 1.016990 2.010246 2.770962 0.000000 6 H 2.770965 2.010246 1.016991 1.601747 2.160182 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.1719786 24.3807618 22.8475368 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0237750174 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000671 0.002685 -0.002629 Rot= 1.000000 -0.000177 0.000000 0.000694 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908398762 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000200417 -0.000406866 0.000127823 2 7 -0.000070424 -0.000165904 -0.000604582 3 7 0.000350853 0.000165892 -0.000497296 4 1 0.000114989 0.000406717 0.000207856 5 1 -0.000228235 0.000385836 0.000349862 6 1 0.000033235 -0.000385675 0.000416337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604582 RMS 0.000323725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517998 RMS 0.000296043 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 99 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45265 R2 0.00500 0.30584 R3 0.00363 0.01157 0.44783 R4 0.00713 0.00500 0.00362 0.45265 R5 0.00363 0.01157 0.00231 0.00362 0.44783 A1 -0.00475 0.04626 0.00261 -0.00475 0.00261 A2 0.00449 -0.02826 0.01272 0.00449 0.01272 A3 0.01004 0.05385 0.01136 0.01004 0.01136 A4 -0.00475 0.04626 0.00261 -0.00475 0.00261 A5 0.01004 0.05386 0.01136 0.01004 0.01136 A6 0.00449 -0.02826 0.01272 0.00450 0.01273 D1 -0.01295 -0.03828 -0.00827 -0.01295 -0.00827 D2 -0.00190 -0.00599 -0.00217 -0.00190 -0.00217 D3 -0.00190 -0.00599 -0.00216 -0.00190 -0.00217 D4 0.00915 0.02630 0.00394 0.00915 0.00394 A1 A2 A3 A4 A5 A1 0.16987 A2 -0.01461 0.12811 A3 -0.01283 -0.03863 0.16901 A4 0.00987 -0.01461 -0.01284 0.16988 A5 -0.01284 -0.03864 0.00902 -0.01284 0.16902 A6 -0.01460 -0.03190 -0.03864 -0.01461 -0.03864 D1 -0.00336 -0.01190 -0.01683 -0.00337 -0.01683 D2 0.00075 -0.00365 -0.00157 0.00075 -0.00157 D3 0.00076 -0.00365 -0.00157 0.00076 -0.00157 D4 0.00487 0.00461 0.01369 0.00488 0.01369 A6 D1 D2 D3 D4 A6 0.12810 D1 -0.01191 0.03006 D2 -0.00365 0.00321 0.00276 D3 -0.00365 0.00321 0.00046 0.00276 D4 0.00461 -0.02134 -0.00230 -0.00230 0.01905 ITU= 0 Eigenvalues --- 0.02041 0.06510 0.13380 0.16000 0.16000 Eigenvalues --- 0.20242 0.36998 0.44553 0.44553 0.44795 Eigenvalues --- 0.469821000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.46880948D-05 EMin= 2.04089831D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00649544 RMS(Int)= 0.00005282 Iteration 2 RMS(Cart)= 0.00005199 RMS(Int)= 0.00001466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001466 Iteration 1 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92310 0.00023 0.00000 -0.00018 -0.00018 1.92292 R2 2.79169 0.00050 0.00000 -0.00100 -0.00100 2.79069 R3 1.92183 0.00026 0.00000 -0.00024 -0.00024 1.92159 R4 1.92310 0.00023 0.00000 -0.00018 -0.00018 1.92292 R5 1.92183 0.00026 0.00000 -0.00024 -0.00024 1.92159 A1 1.82182 0.00016 0.00000 0.00325 0.00324 1.82506 A2 1.81262 -0.00002 0.00000 0.00854 0.00850 1.82113 A3 1.84872 0.00016 0.00000 0.00458 0.00457 1.85329 A4 1.82182 0.00016 0.00000 0.00325 0.00324 1.82505 A5 1.84872 0.00016 0.00000 0.00458 0.00457 1.85329 A6 1.81262 -0.00002 0.00000 0.00854 0.00850 1.82113 D1 1.71042 0.00032 0.00000 0.00000 0.00000 1.71042 D2 -2.66540 0.00042 0.00000 0.01241 0.01242 -2.65298 D3 -2.66540 0.00042 0.00000 0.01241 0.01242 -2.65298 D4 -0.75803 0.00052 0.00000 0.02482 0.02484 -0.73319 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.012853 0.001800 NO RMS Displacement 0.006506 0.001200 NO Predicted change in Energy=-1.240844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044883 -0.689249 0.014029 2 7 0 0.081821 0.039336 0.712994 3 7 0 1.510939 -0.039337 1.076706 4 1 0 1.956358 0.689249 0.523348 5 1 0 -0.435412 -0.295101 1.522088 6 1 0 1.578466 0.295102 2.034622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017566 0.000000 3 N 1.993050 1.476771 0.000000 4 H 2.482866 1.993048 1.017566 0.000000 5 H 1.606894 1.016864 2.012974 2.772542 0.000000 6 H 2.772545 2.012974 1.016864 1.606893 2.160263 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.3470074 24.3821862 22.8243355 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0205437044 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000390 -0.004739 -0.001509 Rot= 0.999999 0.000312 -0.000000 -0.001224 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908411354 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000238869 -0.000699577 0.000770171 2 7 0.000262512 0.000918687 -0.000768274 3 7 0.000136689 -0.000918698 -0.000800242 4 1 -0.000158297 0.000699357 0.000790500 5 1 -0.000006550 0.000011777 0.000002536 6 1 0.000004515 -0.000011546 0.000005308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918698 RMS 0.000541873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001094604 RMS 0.000380095 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 99 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.26D-05 DEPred=-1.24D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 8.4853D-01 1.0103D-01 Trust test= 1.01D+00 RLast= 3.37D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45268 R2 0.00513 0.30630 R3 0.00367 0.01175 0.44789 R4 0.00715 0.00513 0.00366 0.45268 R5 0.00367 0.01175 0.00237 0.00366 0.44789 A1 -0.00474 0.04638 0.00264 -0.00475 0.00264 A2 0.00454 -0.02801 0.01279 0.00454 0.01280 A3 0.00998 0.05384 0.01131 0.00999 0.01131 A4 -0.00474 0.04638 0.00264 -0.00474 0.00264 A5 0.00999 0.05384 0.01131 0.00999 0.01132 A6 0.00454 -0.02801 0.01280 0.00454 0.01281 D1 -0.01304 -0.03874 -0.00841 -0.01304 -0.00841 D2 -0.00195 -0.00613 -0.00223 -0.00195 -0.00223 D3 -0.00195 -0.00613 -0.00223 -0.00195 -0.00223 D4 0.00914 0.02649 0.00396 0.00913 0.00396 A1 A2 A3 A4 A5 A1 0.16985 A2 -0.01459 0.12820 A3 -0.01294 -0.03872 0.16883 A4 0.00985 -0.01459 -0.01294 0.16986 A5 -0.01294 -0.03873 0.00883 -0.01294 0.16884 A6 -0.01458 -0.03180 -0.03873 -0.01458 -0.03873 D1 -0.00340 -0.01208 -0.01665 -0.00340 -0.01666 D2 0.00069 -0.00374 -0.00160 0.00069 -0.00160 D3 0.00070 -0.00374 -0.00161 0.00070 -0.00161 D4 0.00479 0.00460 0.01344 0.00480 0.01345 A6 D1 D2 D3 D4 A6 0.12820 D1 -0.01208 0.03038 D2 -0.00374 0.00338 0.00279 D3 -0.00374 0.00338 0.00049 0.00279 D4 0.00460 -0.02132 -0.00240 -0.00240 0.01881 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01981 0.06441 0.13413 0.16000 0.16000 Eigenvalues --- 0.20251 0.37028 0.44553 0.44553 0.44798 Eigenvalues --- 0.469971000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.98113873D-02 Quartic linear search produced a step of 0.02810. Iteration 1 RMS(Cart)= 0.00019607 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92292 0.00000 -0.00001 -0.00001 -0.00002 1.92291 R2 2.79069 -0.00001 -0.00003 -0.00010 -0.00013 2.79056 R3 1.92159 0.00000 -0.00001 -0.00001 -0.00002 1.92157 R4 1.92292 0.00000 -0.00001 -0.00001 -0.00002 1.92290 R5 1.92159 0.00000 -0.00001 -0.00001 -0.00002 1.92158 A1 1.82506 -0.00015 0.00009 0.00004 0.00013 1.82519 A2 1.82113 -0.00043 0.00024 -0.00002 0.00022 1.82135 A3 1.85329 -0.00014 0.00013 0.00006 0.00019 1.85348 A4 1.82505 -0.00015 0.00009 0.00004 0.00013 1.82518 A5 1.85329 -0.00014 0.00013 0.00006 0.00019 1.85348 A6 1.82113 -0.00043 0.00024 -0.00002 0.00022 1.82135 D1 1.71042 0.00109 0.00000 0.00000 0.00000 1.71042 D2 -2.65298 0.00050 0.00035 0.00002 0.00037 -2.65261 D3 -2.65298 0.00050 0.00035 0.00002 0.00037 -2.65261 D4 -0.73319 -0.00009 0.00070 0.00004 0.00074 -0.73245 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-1.430204D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4768 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0169 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0169 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.5681 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 104.3429 -DE/DX = -0.0004 ! ! A3 A(3,2,5) 106.1859 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 104.5679 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 106.1859 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 104.3428 -DE/DX = -0.0004 ! ! D1 D(1,2,3,4) 97.9999 -DE/DX = 0.0011 ! ! D2 D(1,2,3,6) -152.0045 -DE/DX = 0.0005 ! ! D3 D(5,2,3,4) -152.0043 -DE/DX = 0.0005 ! ! D4 D(5,2,3,6) -42.0086 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00252991 RMS(Int)= 0.00301422 Iteration 2 RMS(Cart)= 0.00001016 RMS(Int)= 0.00301420 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00301420 Iteration 1 RMS(Cart)= 0.00113160 RMS(Int)= 0.00134948 Iteration 2 RMS(Cart)= 0.00050668 RMS(Int)= 0.00150726 Iteration 3 RMS(Cart)= 0.00022703 RMS(Int)= 0.00166308 Iteration 4 RMS(Cart)= 0.00010176 RMS(Int)= 0.00174526 Iteration 5 RMS(Cart)= 0.00004562 RMS(Int)= 0.00178417 Iteration 6 RMS(Cart)= 0.00002045 RMS(Int)= 0.00180200 Iteration 7 RMS(Cart)= 0.00000917 RMS(Int)= 0.00181007 Iteration 8 RMS(Cart)= 0.00000411 RMS(Int)= 0.00181370 Iteration 9 RMS(Cart)= 0.00000184 RMS(Int)= 0.00181533 Iteration 10 RMS(Cart)= 0.00000083 RMS(Int)= 0.00181607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045779 -0.692516 0.017874 2 7 0 0.082501 0.041417 0.710922 3 7 0 1.511332 -0.041419 1.074561 4 1 0 1.955306 0.692516 0.527154 5 1 0 -0.433726 -0.292919 1.520688 6 1 0 1.577654 0.292920 2.032586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017560 0.000000 3 N 1.991258 1.476704 0.000000 4 H 2.486367 1.991256 1.017560 0.000000 5 H 1.602694 1.016854 2.011351 2.768694 0.000000 6 H 2.768696 2.011350 1.016854 1.602693 2.156593 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.2792319 24.3829137 22.8574051 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0301541377 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000678 0.002657 -0.002655 Rot= 1.000000 -0.000175 0.000000 0.000686 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908435552 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000223061 -0.000466297 0.000201365 2 7 -0.000051430 -0.000088431 -0.000672086 3 7 0.000366438 0.000088398 -0.000565647 4 1 0.000099765 0.000466093 0.000283310 5 1 -0.000228736 0.000385626 0.000342731 6 1 0.000037024 -0.000385388 0.000410326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672086 RMS 0.000347704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508904 RMS 0.000309956 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 100 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45268 R2 0.00513 0.30630 R3 0.00367 0.01175 0.44789 R4 0.00715 0.00513 0.00366 0.45268 R5 0.00367 0.01175 0.00237 0.00366 0.44789 A1 -0.00474 0.04638 0.00264 -0.00475 0.00264 A2 0.00454 -0.02801 0.01279 0.00454 0.01280 A3 0.00998 0.05384 0.01131 0.00999 0.01131 A4 -0.00474 0.04638 0.00264 -0.00474 0.00264 A5 0.00999 0.05384 0.01131 0.00999 0.01132 A6 0.00454 -0.02801 0.01280 0.00454 0.01281 D1 -0.01304 -0.03874 -0.00841 -0.01304 -0.00841 D2 -0.00195 -0.00613 -0.00223 -0.00195 -0.00223 D3 -0.00195 -0.00613 -0.00223 -0.00195 -0.00223 D4 0.00914 0.02649 0.00396 0.00913 0.00396 A1 A2 A3 A4 A5 A1 0.16985 A2 -0.01459 0.12820 A3 -0.01294 -0.03872 0.16883 A4 0.00985 -0.01459 -0.01294 0.16986 A5 -0.01294 -0.03873 0.00883 -0.01294 0.16884 A6 -0.01458 -0.03180 -0.03873 -0.01458 -0.03873 D1 -0.00340 -0.01208 -0.01665 -0.00340 -0.01666 D2 0.00069 -0.00374 -0.00160 0.00069 -0.00160 D3 0.00070 -0.00374 -0.00161 0.00070 -0.00161 D4 0.00479 0.00460 0.01344 0.00480 0.01345 A6 D1 D2 D3 D4 A6 0.12820 D1 -0.01208 0.03038 D2 -0.00374 0.00338 0.00279 D3 -0.00374 0.00338 0.00049 0.00279 D4 0.00460 -0.02132 -0.00240 -0.00240 0.01881 ITU= 0 Eigenvalues --- 0.01989 0.06486 0.13395 0.16000 0.16000 Eigenvalues --- 0.20247 0.37016 0.44553 0.44553 0.44799 Eigenvalues --- 0.469991000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.48505511D-05 EMin= 1.98863502D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00660279 RMS(Int)= 0.00005472 Iteration 2 RMS(Cart)= 0.00005392 RMS(Int)= 0.00001538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001538 Iteration 1 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92291 0.00023 0.00000 -0.00019 -0.00019 1.92272 R2 2.79057 0.00051 0.00000 -0.00107 -0.00107 2.78949 R3 1.92158 0.00026 0.00000 -0.00025 -0.00025 1.92133 R4 1.92291 0.00023 0.00000 -0.00019 -0.00019 1.92272 R5 1.92158 0.00026 0.00000 -0.00025 -0.00025 1.92133 A1 1.82269 0.00014 0.00000 0.00333 0.00331 1.82600 A2 1.81443 -0.00006 0.00000 0.00862 0.00858 1.82301 A3 1.85112 0.00015 0.00000 0.00470 0.00468 1.85580 A4 1.82269 0.00014 0.00000 0.00333 0.00331 1.82600 A5 1.85112 0.00015 0.00000 0.00470 0.00468 1.85580 A6 1.81443 -0.00006 0.00000 0.00862 0.00858 1.82301 D1 1.72787 0.00041 0.00000 0.00000 -0.00000 1.72787 D2 -2.64471 0.00046 0.00000 0.01261 0.01263 -2.63208 D3 -2.64471 0.00046 0.00000 0.01261 0.01263 -2.63208 D4 -0.73411 0.00050 0.00000 0.02523 0.02525 -0.70885 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.013096 0.001800 NO RMS Displacement 0.006614 0.001200 NO Predicted change in Energy=-1.249715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045001 -0.696936 0.017465 2 7 0 0.082875 0.037621 0.709778 3 7 0 1.511551 -0.037622 1.073378 4 1 0 1.954819 0.696936 0.526422 5 1 0 -0.436218 -0.285988 1.521901 6 1 0 1.579263 0.285989 2.034842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017460 0.000000 3 N 1.993113 1.476137 0.000000 4 H 2.490221 1.993110 1.017460 0.000000 5 H 1.607873 1.016722 2.014115 2.770230 0.000000 6 H 2.770233 2.014114 1.016722 1.607872 2.156949 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.4622711 24.3844264 22.8349089 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0273343592 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000379 -0.004821 -0.001465 Rot= 0.999999 0.000317 -0.000000 -0.001245 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908448242 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000260598 -0.000756959 0.000848783 2 7 0.000285650 0.000995799 -0.000846766 3 7 0.000153878 -0.000995805 -0.000880209 4 1 -0.000176756 0.000756690 0.000869958 5 1 -0.000006887 0.000012171 0.000002636 6 1 0.000004712 -0.000011896 0.000005598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995805 RMS 0.000591734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001197837 RMS 0.000415622 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 100 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.27D-05 DEPred=-1.25D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 8.4853D-01 1.0266D-01 Trust test= 1.02D+00 RLast= 3.42D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45270 R2 0.00527 0.30680 R3 0.00370 0.01193 0.44795 R4 0.00717 0.00527 0.00370 0.45270 R5 0.00370 0.01193 0.00242 0.00370 0.44794 A1 -0.00473 0.04651 0.00266 -0.00474 0.00266 A2 0.00459 -0.02775 0.01287 0.00459 0.01287 A3 0.00993 0.05384 0.01127 0.00993 0.01127 A4 -0.00473 0.04651 0.00266 -0.00474 0.00266 A5 0.00994 0.05384 0.01127 0.00994 0.01127 A6 0.00459 -0.02775 0.01287 0.00459 0.01288 D1 -0.01313 -0.03924 -0.00855 -0.01313 -0.00855 D2 -0.00200 -0.00627 -0.00229 -0.00200 -0.00229 D3 -0.00200 -0.00627 -0.00229 -0.00200 -0.00229 D4 0.00913 0.02669 0.00398 0.00912 0.00397 A1 A2 A3 A4 A5 A1 0.16983 A2 -0.01457 0.12830 A3 -0.01304 -0.03881 0.16864 A4 0.00983 -0.01457 -0.01304 0.16983 A5 -0.01305 -0.03881 0.00865 -0.01305 0.16865 A6 -0.01456 -0.03171 -0.03882 -0.01457 -0.03882 D1 -0.00343 -0.01225 -0.01648 -0.00344 -0.01649 D2 0.00063 -0.00383 -0.00164 0.00063 -0.00164 D3 0.00064 -0.00383 -0.00164 0.00064 -0.00164 D4 0.00471 0.00459 0.01320 0.00471 0.01321 A6 D1 D2 D3 D4 A6 0.12829 D1 -0.01226 0.03071 D2 -0.00383 0.00356 0.00282 D3 -0.00383 0.00356 0.00052 0.00282 D4 0.00459 -0.02130 -0.00251 -0.00251 0.01858 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01928 0.06414 0.13428 0.16000 0.16000 Eigenvalues --- 0.20256 0.37049 0.44553 0.44553 0.44801 Eigenvalues --- 0.470141000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.92791287D-02 Quartic linear search produced a step of 0.02949. Iteration 1 RMS(Cart)= 0.00020895 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92272 0.00000 -0.00001 -0.00001 -0.00002 1.92270 R2 2.78949 -0.00001 -0.00003 -0.00011 -0.00014 2.78935 R3 1.92133 0.00000 -0.00001 -0.00001 -0.00002 1.92131 R4 1.92272 0.00000 -0.00001 -0.00001 -0.00002 1.92270 R5 1.92133 0.00000 -0.00001 -0.00001 -0.00002 1.92131 A1 1.82600 -0.00016 0.00010 0.00004 0.00014 1.82614 A2 1.82301 -0.00047 0.00025 -0.00002 0.00023 1.82325 A3 1.85580 -0.00015 0.00014 0.00006 0.00020 1.85600 A4 1.82600 -0.00016 0.00010 0.00004 0.00014 1.82614 A5 1.85580 -0.00015 0.00014 0.00006 0.00020 1.85600 A6 1.82301 -0.00047 0.00025 -0.00002 0.00023 1.82324 D1 1.72787 0.00120 -0.00000 0.00000 0.00000 1.72787 D2 -2.63208 0.00055 0.00037 0.00002 0.00039 -2.63169 D3 -2.63208 0.00055 0.00037 0.00002 0.00039 -2.63169 D4 -0.70885 -0.00010 0.00074 0.00004 0.00079 -0.70807 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-1.601145D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4761 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0167 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0167 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.6222 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 104.451 -DE/DX = -0.0005 ! ! A3 A(3,2,5) 106.3298 -DE/DX = -0.0002 ! ! A4 A(2,3,4) 104.622 -DE/DX = -0.0002 ! ! A5 A(2,3,6) 106.3297 -DE/DX = -0.0002 ! ! A6 A(4,3,6) 104.4509 -DE/DX = -0.0005 ! ! D1 D(1,2,3,4) 98.9999 -DE/DX = 0.0012 ! ! D2 D(1,2,3,6) -150.8074 -DE/DX = 0.0005 ! ! D3 D(5,2,3,4) -150.8071 -DE/DX = 0.0005 ! ! D4 D(5,2,3,6) -40.6143 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00253592 RMS(Int)= 0.00301141 Iteration 2 RMS(Cart)= 0.00001016 RMS(Int)= 0.00301139 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00301139 Iteration 1 RMS(Cart)= 0.00113214 RMS(Int)= 0.00134572 Iteration 2 RMS(Cart)= 0.00050597 RMS(Int)= 0.00150300 Iteration 3 RMS(Cart)= 0.00022630 RMS(Int)= 0.00165802 Iteration 4 RMS(Cart)= 0.00010125 RMS(Int)= 0.00173960 Iteration 5 RMS(Cart)= 0.00004530 RMS(Int)= 0.00177816 Iteration 6 RMS(Cart)= 0.00002027 RMS(Int)= 0.00179579 Iteration 7 RMS(Cart)= 0.00000907 RMS(Int)= 0.00180376 Iteration 8 RMS(Cart)= 0.00000406 RMS(Int)= 0.00180733 Iteration 9 RMS(Cart)= 0.00000182 RMS(Int)= 0.00180894 Iteration 10 RMS(Cart)= 0.00000081 RMS(Int)= 0.00180966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045885 -0.700175 0.021342 2 7 0 0.083558 0.039682 0.707685 3 7 0 1.511952 -0.039683 1.071213 4 1 0 1.953742 0.700175 0.530249 5 1 0 -0.434497 -0.283811 1.520504 6 1 0 1.578419 0.283812 2.032793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017453 0.000000 3 N 1.991315 1.476063 0.000000 4 H 2.493687 1.991312 1.017453 0.000000 5 H 1.603704 1.016712 2.012492 2.766318 0.000000 6 H 2.766321 2.012491 1.016712 1.603703 2.153246 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.3927748 24.3854318 22.8681209 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0370315161 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000684 0.002629 -0.002681 Rot= 1.000000 -0.000173 0.000000 0.000679 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908475697 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000247058 -0.000528835 0.000281016 2 7 -0.000031269 -0.000006197 -0.000745609 3 7 0.000383882 0.000006147 -0.000639846 4 1 0.000082799 0.000528600 0.000364801 5 1 -0.000229232 0.000385138 0.000335449 6 1 0.000040878 -0.000384853 0.000404189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745609 RMS 0.000378545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517942 RMS 0.000328071 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 101 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45270 R2 0.00527 0.30680 R3 0.00370 0.01193 0.44795 R4 0.00717 0.00527 0.00370 0.45270 R5 0.00370 0.01193 0.00242 0.00370 0.44794 A1 -0.00473 0.04651 0.00266 -0.00474 0.00266 A2 0.00459 -0.02775 0.01287 0.00459 0.01287 A3 0.00993 0.05384 0.01127 0.00993 0.01127 A4 -0.00473 0.04651 0.00266 -0.00474 0.00266 A5 0.00994 0.05384 0.01127 0.00994 0.01127 A6 0.00459 -0.02775 0.01287 0.00459 0.01288 D1 -0.01313 -0.03924 -0.00855 -0.01313 -0.00855 D2 -0.00200 -0.00627 -0.00229 -0.00200 -0.00229 D3 -0.00200 -0.00627 -0.00229 -0.00200 -0.00229 D4 0.00913 0.02669 0.00398 0.00912 0.00397 A1 A2 A3 A4 A5 A1 0.16983 A2 -0.01457 0.12830 A3 -0.01304 -0.03881 0.16864 A4 0.00983 -0.01457 -0.01304 0.16983 A5 -0.01305 -0.03881 0.00865 -0.01305 0.16865 A6 -0.01456 -0.03171 -0.03882 -0.01457 -0.03882 D1 -0.00343 -0.01225 -0.01648 -0.00344 -0.01649 D2 0.00063 -0.00383 -0.00164 0.00063 -0.00164 D3 0.00064 -0.00383 -0.00164 0.00064 -0.00164 D4 0.00471 0.00459 0.01320 0.00471 0.01321 A6 D1 D2 D3 D4 A6 0.12829 D1 -0.01226 0.03071 D2 -0.00383 0.00356 0.00282 D3 -0.00383 0.00356 0.00052 0.00282 D4 0.00459 -0.02130 -0.00251 -0.00251 0.01858 ITU= 0 Eigenvalues --- 0.01935 0.06460 0.13410 0.16000 0.16000 Eigenvalues --- 0.20253 0.37037 0.44553 0.44553 0.44802 Eigenvalues --- 0.470171000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.50096295D-05 EMin= 1.93537890D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00671542 RMS(Int)= 0.00005674 Iteration 2 RMS(Cart)= 0.00005596 RMS(Int)= 0.00001614 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001614 Iteration 1 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92271 0.00023 0.00000 -0.00020 -0.00020 1.92251 R2 2.78936 0.00051 0.00000 -0.00115 -0.00115 2.78821 R3 1.92131 0.00026 0.00000 -0.00026 -0.00026 1.92105 R4 1.92271 0.00023 0.00000 -0.00020 -0.00020 1.92251 R5 1.92131 0.00026 0.00000 -0.00026 -0.00026 1.92105 A1 1.82363 0.00013 0.00000 0.00341 0.00339 1.82702 A2 1.81636 -0.00011 0.00000 0.00870 0.00866 1.82502 A3 1.85364 0.00014 0.00000 0.00481 0.00480 1.85843 A4 1.82363 0.00013 0.00000 0.00341 0.00339 1.82702 A5 1.85364 0.00014 0.00000 0.00481 0.00480 1.85843 A6 1.81636 -0.00011 0.00000 0.00870 0.00866 1.82502 D1 1.74533 0.00052 0.00000 0.00000 -0.00000 1.74533 D2 -2.62380 0.00050 0.00000 0.01283 0.01284 -2.61096 D3 -2.62380 0.00050 0.00000 0.01283 0.01284 -2.61096 D4 -0.70975 0.00049 0.00000 0.02566 0.02569 -0.68406 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.013348 0.001800 NO RMS Displacement 0.006728 0.001200 NO Predicted change in Energy=-1.258511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045071 -0.704666 0.020993 2 7 0 0.083948 0.035816 0.706584 3 7 0 1.512136 -0.035818 1.070060 4 1 0 1.953193 0.704667 0.529554 5 1 0 -0.437087 -0.276747 1.521601 6 1 0 1.580169 0.276748 2.034994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017348 0.000000 3 N 1.993186 1.475455 0.000000 4 H 2.497581 1.993183 1.017348 0.000000 5 H 1.608918 1.016575 2.015293 2.767810 0.000000 6 H 2.767812 2.015291 1.016575 1.608917 2.153892 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.5841504 24.3870489 22.8463932 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0346519702 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000368 -0.004904 -0.001418 Rot= 0.999999 0.000322 -0.000000 -0.001267 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908488485 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000283687 -0.000817277 0.000933460 2 7 0.000310119 0.001077105 -0.000931346 3 7 0.000172808 -0.001077106 -0.000966167 4 1 -0.000196928 0.000816991 0.000955417 5 1 -0.000007242 0.000012560 0.000002734 6 1 0.000004929 -0.000012272 0.000005902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077106 RMS 0.000644916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001308339 RMS 0.000453592 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 101 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.28D-05 DEPred=-1.26D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 8.4853D-01 1.0437D-01 Trust test= 1.02D+00 RLast= 3.48D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45272 R2 0.00542 0.30735 R3 0.00374 0.01212 0.44800 R4 0.00720 0.00542 0.00374 0.45272 R5 0.00374 0.01212 0.00247 0.00374 0.44800 A1 -0.00473 0.04665 0.00268 -0.00473 0.00268 A2 0.00463 -0.02748 0.01294 0.00464 0.01294 A3 0.00988 0.05385 0.01122 0.00988 0.01122 A4 -0.00473 0.04665 0.00268 -0.00473 0.00268 A5 0.00989 0.05385 0.01122 0.00989 0.01122 A6 0.00463 -0.02748 0.01294 0.00464 0.01295 D1 -0.01322 -0.03977 -0.00869 -0.01322 -0.00869 D2 -0.00205 -0.00643 -0.00235 -0.00205 -0.00235 D3 -0.00205 -0.00643 -0.00235 -0.00205 -0.00235 D4 0.00912 0.02691 0.00399 0.00911 0.00399 A1 A2 A3 A4 A5 A1 0.16980 A2 -0.01456 0.12839 A3 -0.01315 -0.03890 0.16846 A4 0.00980 -0.01456 -0.01315 0.16980 A5 -0.01316 -0.03890 0.00846 -0.01316 0.16847 A6 -0.01455 -0.03162 -0.03891 -0.01455 -0.03891 D1 -0.00346 -0.01243 -0.01631 -0.00346 -0.01632 D2 0.00057 -0.00392 -0.00167 0.00057 -0.00167 D3 0.00058 -0.00392 -0.00168 0.00058 -0.00168 D4 0.00462 0.00458 0.01296 0.00462 0.01297 A6 D1 D2 D3 D4 A6 0.12838 D1 -0.01243 0.03105 D2 -0.00392 0.00374 0.00286 D3 -0.00392 0.00374 0.00056 0.00286 D4 0.00458 -0.02128 -0.00262 -0.00262 0.01835 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01874 0.06386 0.13444 0.16000 0.16000 Eigenvalues --- 0.20262 0.37072 0.44553 0.44553 0.44804 Eigenvalues --- 0.470331000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.87379076D-02 Quartic linear search produced a step of 0.03095. Iteration 1 RMS(Cart)= 0.00022275 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92251 0.00000 -0.00001 -0.00001 -0.00002 1.92249 R2 2.78821 -0.00001 -0.00004 -0.00012 -0.00015 2.78805 R3 1.92105 0.00000 -0.00001 -0.00001 -0.00002 1.92103 R4 1.92251 0.00000 -0.00001 -0.00001 -0.00002 1.92249 R5 1.92105 0.00000 -0.00001 -0.00001 -0.00002 1.92103 A1 1.82702 -0.00018 0.00010 0.00005 0.00015 1.82717 A2 1.82502 -0.00051 0.00027 -0.00002 0.00025 1.82527 A3 1.85843 -0.00017 0.00015 0.00006 0.00021 1.85865 A4 1.82702 -0.00018 0.00010 0.00005 0.00015 1.82717 A5 1.85843 -0.00017 0.00015 0.00006 0.00021 1.85864 A6 1.82502 -0.00051 0.00027 -0.00002 0.00025 1.82526 D1 1.74533 0.00131 -0.00000 0.00000 0.00000 1.74533 D2 -2.61096 0.00060 0.00040 0.00002 0.00042 -2.61054 D3 -2.61096 0.00060 0.00040 0.00002 0.00042 -2.61054 D4 -0.68406 -0.00011 0.00079 0.00004 0.00084 -0.68322 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-1.792383D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0173 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4755 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0166 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0173 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0166 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.6807 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 104.5659 -DE/DX = -0.0005 ! ! A3 A(3,2,5) 106.4804 -DE/DX = -0.0002 ! ! A4 A(2,3,4) 104.6805 -DE/DX = -0.0002 ! ! A5 A(2,3,6) 106.4803 -DE/DX = -0.0002 ! ! A6 A(4,3,6) 104.5658 -DE/DX = -0.0005 ! ! D1 D(1,2,3,4) 99.9998 -DE/DX = 0.0013 ! ! D2 D(1,2,3,6) -149.5971 -DE/DX = 0.0006 ! ! D3 D(5,2,3,4) -149.5968 -DE/DX = 0.0006 ! ! D4 D(5,2,3,6) -39.1938 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00254220 RMS(Int)= 0.00300840 Iteration 2 RMS(Cart)= 0.00001018 RMS(Int)= 0.00300838 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00300838 Iteration 1 RMS(Cart)= 0.00113265 RMS(Int)= 0.00134170 Iteration 2 RMS(Cart)= 0.00050519 RMS(Int)= 0.00149846 Iteration 3 RMS(Cart)= 0.00022550 RMS(Int)= 0.00165262 Iteration 4 RMS(Cart)= 0.00010069 RMS(Int)= 0.00173357 Iteration 5 RMS(Cart)= 0.00004497 RMS(Int)= 0.00177175 Iteration 6 RMS(Cart)= 0.00002008 RMS(Int)= 0.00178917 Iteration 7 RMS(Cart)= 0.00000897 RMS(Int)= 0.00179702 Iteration 8 RMS(Cart)= 0.00000401 RMS(Int)= 0.00180054 Iteration 9 RMS(Cart)= 0.00000179 RMS(Int)= 0.00180212 Iteration 10 RMS(Cart)= 0.00000080 RMS(Int)= 0.00180282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045940 -0.707877 0.024901 2 7 0 0.084632 0.037856 0.704470 3 7 0 1.512546 -0.037858 1.067875 4 1 0 1.952089 0.707878 0.533402 5 1 0 -0.435332 -0.274573 1.520207 6 1 0 1.579295 0.274574 2.032931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017341 0.000000 3 N 1.991381 1.475375 0.000000 4 H 2.501011 1.991378 1.017340 0.000000 5 H 1.604780 1.016564 2.013670 2.763834 0.000000 6 H 2.763835 2.013668 1.016564 1.604779 2.150156 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.5128751 24.3883499 22.8797528 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0444407114 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000691 0.002600 -0.002708 Rot= 1.000000 -0.000171 0.000000 0.000672 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908519421 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000272432 -0.000594470 0.000367055 2 7 -0.000009944 0.000080852 -0.000825436 3 7 0.000403320 -0.000080910 -0.000720139 4 1 0.000063977 0.000594228 0.000452578 5 1 -0.000229715 0.000384359 0.000328019 6 1 0.000044794 -0.000384059 0.000397923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825436 RMS 0.000416074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629781 RMS 0.000350556 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 102 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45272 R2 0.00542 0.30735 R3 0.00374 0.01212 0.44800 R4 0.00720 0.00542 0.00374 0.45272 R5 0.00374 0.01212 0.00247 0.00374 0.44800 A1 -0.00473 0.04665 0.00268 -0.00473 0.00268 A2 0.00463 -0.02748 0.01294 0.00464 0.01294 A3 0.00988 0.05385 0.01122 0.00988 0.01122 A4 -0.00473 0.04665 0.00268 -0.00473 0.00268 A5 0.00989 0.05385 0.01122 0.00989 0.01122 A6 0.00463 -0.02748 0.01294 0.00464 0.01295 D1 -0.01322 -0.03977 -0.00869 -0.01322 -0.00869 D2 -0.00205 -0.00643 -0.00235 -0.00205 -0.00235 D3 -0.00205 -0.00643 -0.00235 -0.00205 -0.00235 D4 0.00912 0.02691 0.00399 0.00911 0.00399 A1 A2 A3 A4 A5 A1 0.16980 A2 -0.01456 0.12839 A3 -0.01315 -0.03890 0.16846 A4 0.00980 -0.01456 -0.01315 0.16980 A5 -0.01316 -0.03890 0.00846 -0.01316 0.16847 A6 -0.01455 -0.03162 -0.03891 -0.01455 -0.03891 D1 -0.00346 -0.01243 -0.01631 -0.00346 -0.01632 D2 0.00057 -0.00392 -0.00167 0.00057 -0.00167 D3 0.00058 -0.00392 -0.00168 0.00058 -0.00168 D4 0.00462 0.00458 0.01296 0.00462 0.01297 A6 D1 D2 D3 D4 A6 0.12838 D1 -0.01243 0.03105 D2 -0.00392 0.00374 0.00286 D3 -0.00392 0.00374 0.00056 0.00286 D4 0.00458 -0.02128 -0.00262 -0.00262 0.01835 ITU= 0 Eigenvalues --- 0.01881 0.06432 0.13426 0.16000 0.16000 Eigenvalues --- 0.20258 0.37061 0.44553 0.44553 0.44805 Eigenvalues --- 0.470351000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.51636016D-05 EMin= 1.88121907D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00683340 RMS(Int)= 0.00005890 Iteration 2 RMS(Cart)= 0.00005813 RMS(Int)= 0.00001696 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001696 Iteration 1 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000540 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92250 0.00023 0.00000 -0.00021 -0.00021 1.92229 R2 2.78806 0.00052 0.00000 -0.00123 -0.00123 2.78682 R3 1.92103 0.00026 0.00000 -0.00027 -0.00027 1.92076 R4 1.92249 0.00023 0.00000 -0.00021 -0.00021 1.92229 R5 1.92103 0.00026 0.00000 -0.00027 -0.00027 1.92076 A1 1.82465 0.00011 0.00000 0.00349 0.00348 1.82812 A2 1.81841 -0.00015 0.00000 0.00879 0.00875 1.82715 A3 1.85627 0.00012 0.00000 0.00493 0.00492 1.86119 A4 1.82464 0.00011 0.00000 0.00349 0.00348 1.82812 A5 1.85627 0.00012 0.00000 0.00493 0.00491 1.86118 A6 1.81840 -0.00015 0.00000 0.00879 0.00875 1.82715 D1 1.76278 0.00063 0.00000 0.00000 -0.00000 1.76278 D2 -2.60267 0.00055 0.00000 0.01306 0.01307 -2.58960 D3 -2.60266 0.00055 0.00000 0.01306 0.01307 -2.58959 D4 -0.68492 0.00047 0.00000 0.02611 0.02614 -0.65878 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.013608 0.001800 NO RMS Displacement 0.006847 0.001200 NO Predicted change in Energy=-1.267154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045089 -0.712441 0.024616 2 7 0 0.085040 0.033920 0.703415 3 7 0 1.512692 -0.033921 1.066754 4 1 0 1.951478 0.712442 0.532744 5 1 0 -0.438023 -0.267373 1.521182 6 1 0 1.581191 0.267374 2.035074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017230 0.000000 3 N 1.993270 1.474723 0.000000 4 H 2.504948 1.993266 1.017230 0.000000 5 H 1.610030 1.016423 2.016505 2.765277 0.000000 6 H 2.765279 2.016503 1.016422 1.610029 2.151107 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.7129230 24.3900875 22.8588616 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0425314946 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000355 -0.004989 -0.001369 Rot= 0.999999 0.000328 -0.000000 -0.001289 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908532304 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000308151 -0.000880491 0.001024438 2 7 0.000335912 0.001162594 -0.001022252 3 7 0.000193601 -0.001162593 -0.001058321 4 1 -0.000218915 0.000880218 0.001047086 5 1 -0.000007616 0.000012944 0.000002831 6 1 0.000005170 -0.000012672 0.000006217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162594 RMS 0.000701501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001426346 RMS 0.000494073 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 102 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.29D-05 DEPred=-1.27D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 8.4853D-01 1.0616D-01 Trust test= 1.02D+00 RLast= 3.54D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45275 R2 0.00557 0.30794 R3 0.00378 0.01232 0.44805 R4 0.00722 0.00558 0.00377 0.45275 R5 0.00378 0.01232 0.00252 0.00377 0.44805 A1 -0.00472 0.04680 0.00269 -0.00473 0.00269 A2 0.00468 -0.02720 0.01300 0.00468 0.01301 A3 0.00983 0.05387 0.01117 0.00984 0.01117 A4 -0.00472 0.04680 0.00270 -0.00473 0.00269 A5 0.00984 0.05387 0.01117 0.00984 0.01118 A6 0.00468 -0.02720 0.01301 0.00468 0.01301 D1 -0.01332 -0.04034 -0.00883 -0.01332 -0.00882 D2 -0.00210 -0.00659 -0.00242 -0.00210 -0.00242 D3 -0.00210 -0.00659 -0.00241 -0.00210 -0.00241 D4 0.00911 0.02716 0.00400 0.00911 0.00400 A1 A2 A3 A4 A5 A1 0.16976 A2 -0.01455 0.12847 A3 -0.01327 -0.03899 0.16827 A4 0.00976 -0.01455 -0.01327 0.16976 A5 -0.01327 -0.03899 0.00828 -0.01327 0.16828 A6 -0.01454 -0.03154 -0.03899 -0.01455 -0.03900 D1 -0.00348 -0.01260 -0.01615 -0.00348 -0.01615 D2 0.00051 -0.00402 -0.00171 0.00051 -0.00171 D3 0.00052 -0.00402 -0.00171 0.00052 -0.00171 D4 0.00452 0.00457 0.01272 0.00452 0.01273 A6 D1 D2 D3 D4 A6 0.12846 D1 -0.01260 0.03141 D2 -0.00402 0.00392 0.00290 D3 -0.00402 0.00392 0.00060 0.00290 D4 0.00457 -0.02126 -0.00272 -0.00272 0.01812 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01819 0.06356 0.13461 0.16000 0.16000 Eigenvalues --- 0.20267 0.37100 0.44553 0.44553 0.44807 Eigenvalues --- 0.470511000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.81888843D-02 Quartic linear search produced a step of 0.03247. Iteration 1 RMS(Cart)= 0.00023747 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92229 0.00000 -0.00001 -0.00001 -0.00002 1.92227 R2 2.78682 -0.00001 -0.00004 -0.00012 -0.00016 2.78666 R3 1.92076 0.00000 -0.00001 -0.00001 -0.00002 1.92074 R4 1.92229 0.00000 -0.00001 -0.00001 -0.00002 1.92227 R5 1.92076 0.00000 -0.00001 -0.00001 -0.00002 1.92074 A1 1.82812 -0.00020 0.00011 0.00005 0.00016 1.82829 A2 1.82715 -0.00056 0.00028 -0.00002 0.00026 1.82741 A3 1.86119 -0.00018 0.00016 0.00007 0.00023 1.86141 A4 1.82812 -0.00020 0.00011 0.00005 0.00016 1.82828 A5 1.86118 -0.00018 0.00016 0.00007 0.00023 1.86141 A6 1.82715 -0.00056 0.00028 -0.00002 0.00026 1.82741 D1 1.76278 0.00143 -0.00000 0.00000 0.00000 1.76278 D2 -2.58960 0.00065 0.00042 0.00002 0.00045 -2.58915 D3 -2.58959 0.00065 0.00042 0.00002 0.00045 -2.58914 D4 -0.65878 -0.00013 0.00085 0.00005 0.00090 -0.65789 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000461 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-2.005398D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0172 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4747 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0164 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0172 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0164 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.7438 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 104.6881 -DE/DX = -0.0006 ! ! A3 A(3,2,5) 106.6381 -DE/DX = -0.0002 ! ! A4 A(2,3,4) 104.7435 -DE/DX = -0.0002 ! ! A5 A(2,3,6) 106.6379 -DE/DX = -0.0002 ! ! A6 A(4,3,6) 104.688 -DE/DX = -0.0006 ! ! D1 D(1,2,3,4) 100.9998 -DE/DX = 0.0014 ! ! D2 D(1,2,3,6) -148.373 -DE/DX = 0.0007 ! ! D3 D(5,2,3,4) -148.3727 -DE/DX = 0.0006 ! ! D4 D(5,2,3,6) -37.7456 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00254878 RMS(Int)= 0.00300519 Iteration 2 RMS(Cart)= 0.00001019 RMS(Int)= 0.00300517 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00300517 Iteration 1 RMS(Cart)= 0.00113312 RMS(Int)= 0.00133741 Iteration 2 RMS(Cart)= 0.00050432 RMS(Int)= 0.00149361 Iteration 3 RMS(Cart)= 0.00022463 RMS(Int)= 0.00164686 Iteration 4 RMS(Cart)= 0.00010009 RMS(Int)= 0.00172714 Iteration 5 RMS(Cart)= 0.00004460 RMS(Int)= 0.00176491 Iteration 6 RMS(Cart)= 0.00001988 RMS(Int)= 0.00178211 Iteration 7 RMS(Cart)= 0.00000886 RMS(Int)= 0.00178985 Iteration 8 RMS(Cart)= 0.00000395 RMS(Int)= 0.00179331 Iteration 9 RMS(Cart)= 0.00000176 RMS(Int)= 0.00179486 Iteration 10 RMS(Cart)= 0.00000078 RMS(Int)= 0.00179555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045943 -0.715624 0.028554 2 7 0 0.085726 0.035938 0.701279 3 7 0 1.513110 -0.035939 1.064550 4 1 0 1.950345 0.715625 0.536612 5 1 0 -0.436235 -0.265202 1.519792 6 1 0 1.580285 0.265203 2.032998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017222 0.000000 3 N 1.991458 1.474637 0.000000 4 H 2.508339 1.991455 1.017222 0.000000 5 H 1.605926 1.016411 2.014883 2.761236 0.000000 6 H 2.761238 2.014881 1.016411 1.605925 2.147338 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.6398090 24.3917020 22.8923747 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0524166514 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000697 0.002569 -0.002734 Rot= 1.000000 -0.000169 0.000000 0.000664 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908566947 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000299190 -0.000663157 0.000459736 2 7 0.000012526 0.000172721 -0.000911824 3 7 0.000424888 -0.000172781 -0.000806743 4 1 0.000043186 0.000662931 0.000546857 5 1 -0.000230179 0.000383278 0.000320445 6 1 0.000048769 -0.000382992 0.000391529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911824 RMS 0.000459988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000749433 RMS 0.000377464 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 103 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45275 R2 0.00557 0.30794 R3 0.00378 0.01232 0.44805 R4 0.00722 0.00558 0.00377 0.45275 R5 0.00378 0.01232 0.00252 0.00377 0.44805 A1 -0.00472 0.04680 0.00269 -0.00473 0.00269 A2 0.00468 -0.02720 0.01300 0.00468 0.01301 A3 0.00983 0.05387 0.01117 0.00984 0.01117 A4 -0.00472 0.04680 0.00270 -0.00473 0.00269 A5 0.00984 0.05387 0.01117 0.00984 0.01118 A6 0.00468 -0.02720 0.01301 0.00468 0.01301 D1 -0.01332 -0.04034 -0.00883 -0.01332 -0.00882 D2 -0.00210 -0.00659 -0.00242 -0.00210 -0.00242 D3 -0.00210 -0.00659 -0.00241 -0.00210 -0.00241 D4 0.00911 0.02716 0.00400 0.00911 0.00400 A1 A2 A3 A4 A5 A1 0.16976 A2 -0.01455 0.12847 A3 -0.01327 -0.03899 0.16827 A4 0.00976 -0.01455 -0.01327 0.16976 A5 -0.01327 -0.03899 0.00828 -0.01327 0.16828 A6 -0.01454 -0.03154 -0.03899 -0.01455 -0.03900 D1 -0.00348 -0.01260 -0.01615 -0.00348 -0.01615 D2 0.00051 -0.00402 -0.00171 0.00051 -0.00171 D3 0.00052 -0.00402 -0.00171 0.00052 -0.00171 D4 0.00452 0.00457 0.01272 0.00452 0.01273 A6 D1 D2 D3 D4 A6 0.12846 D1 -0.01260 0.03141 D2 -0.00402 0.00392 0.00290 D3 -0.00402 0.00392 0.00060 0.00290 D4 0.00457 -0.02126 -0.00272 -0.00272 0.01812 ITU= 0 Eigenvalues --- 0.01826 0.06402 0.13443 0.16000 0.16000 Eigenvalues --- 0.20263 0.37089 0.44553 0.44553 0.44808 Eigenvalues --- 0.470541000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.53102094D-05 EMin= 1.82627093D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00695667 RMS(Int)= 0.00006119 Iteration 2 RMS(Cart)= 0.00006042 RMS(Int)= 0.00001784 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001784 Iteration 1 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000629 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92227 0.00022 0.00000 -0.00022 -0.00022 1.92205 R2 2.78666 0.00053 0.00000 -0.00132 -0.00132 2.78534 R3 1.92074 0.00026 0.00000 -0.00028 -0.00028 1.92046 R4 1.92227 0.00022 0.00000 -0.00022 -0.00022 1.92205 R5 1.92074 0.00026 0.00000 -0.00028 -0.00028 1.92046 A1 1.82575 0.00010 0.00000 0.00358 0.00356 1.82931 A2 1.82058 -0.00020 0.00000 0.00888 0.00883 1.82942 A3 1.85903 0.00010 0.00000 0.00505 0.00504 1.86406 A4 1.82574 0.00010 0.00000 0.00358 0.00356 1.82930 A5 1.85902 0.00010 0.00000 0.00505 0.00503 1.86406 A6 1.82058 -0.00020 0.00000 0.00888 0.00883 1.82941 D1 1.78023 0.00075 0.00000 0.00000 -0.00000 1.78023 D2 -2.58129 0.00060 0.00000 0.01329 0.01331 -2.56798 D3 -2.58128 0.00060 0.00000 0.01329 0.01331 -2.56798 D4 -0.65962 0.00046 0.00000 0.02659 0.02662 -0.63300 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.013875 0.001800 NO RMS Displacement 0.006971 0.001200 NO Predicted change in Energy=-1.275544D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045054 -0.720262 0.028336 2 7 0 0.086153 0.031928 0.700273 3 7 0 1.513217 -0.031930 1.063462 4 1 0 1.949669 0.720263 0.535996 5 1 0 -0.439030 -0.257860 1.520640 6 1 0 1.582334 0.257861 2.035079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017106 0.000000 3 N 1.993363 1.473939 0.000000 4 H 2.512319 1.993360 1.017106 0.000000 5 H 1.611211 1.016265 2.017752 2.762630 0.000000 6 H 2.762631 2.017749 1.016265 1.611211 2.148611 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.8488702 24.3935756 22.8723927 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0510090331 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000342 -0.005076 -0.001317 Rot= 0.999999 0.000334 -0.000000 -0.001311 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908579924 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000333990 -0.000946520 0.001121912 2 7 0.000363004 0.001252200 -0.001119681 3 7 0.000216371 -0.001252202 -0.001156830 4 1 -0.000242811 0.000946285 0.001145128 5 1 -0.000008012 0.000013322 0.000002933 6 1 0.000005437 -0.000013085 0.000006537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252202 RMS 0.000761537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001552037 RMS 0.000537114 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 103 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.30D-05 DEPred=-1.28D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 8.4853D-01 1.0803D-01 Trust test= 1.02D+00 RLast= 3.60D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45278 R2 0.00574 0.30858 R3 0.00381 0.01252 0.44810 R4 0.00725 0.00574 0.00381 0.45278 R5 0.00381 0.01252 0.00257 0.00381 0.44809 A1 -0.00472 0.04695 0.00270 -0.00473 0.00270 A2 0.00473 -0.02690 0.01307 0.00473 0.01307 A3 0.00979 0.05390 0.01112 0.00979 0.01113 A4 -0.00472 0.04695 0.00270 -0.00472 0.00270 A5 0.00979 0.05390 0.01112 0.00979 0.01113 A6 0.00473 -0.02690 0.01307 0.00473 0.01307 D1 -0.01342 -0.04094 -0.00896 -0.01342 -0.00896 D2 -0.00216 -0.00676 -0.00248 -0.00216 -0.00248 D3 -0.00216 -0.00676 -0.00248 -0.00216 -0.00248 D4 0.00910 0.02742 0.00400 0.00910 0.00400 A1 A2 A3 A4 A5 A1 0.16971 A2 -0.01455 0.12855 A3 -0.01338 -0.03907 0.16809 A4 0.00971 -0.01455 -0.01339 0.16971 A5 -0.01339 -0.03908 0.00810 -0.01339 0.16810 A6 -0.01454 -0.03146 -0.03908 -0.01455 -0.03908 D1 -0.00349 -0.01277 -0.01598 -0.00349 -0.01599 D2 0.00046 -0.00411 -0.00174 0.00046 -0.00174 D3 0.00047 -0.00411 -0.00175 0.00047 -0.00175 D4 0.00441 0.00455 0.01249 0.00442 0.01249 A6 D1 D2 D3 D4 A6 0.12854 D1 -0.01277 0.03178 D2 -0.00411 0.00411 0.00294 D3 -0.00411 0.00411 0.00064 0.00294 D4 0.00455 -0.02125 -0.00283 -0.00283 0.01789 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01763 0.06324 0.13479 0.16000 0.16000 Eigenvalues --- 0.20272 0.37130 0.44553 0.44553 0.44809 Eigenvalues --- 0.470711000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.76334416D-02 Quartic linear search produced a step of 0.03403. Iteration 1 RMS(Cart)= 0.00025310 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92205 0.00000 -0.00001 -0.00001 -0.00002 1.92203 R2 2.78534 -0.00001 -0.00004 -0.00013 -0.00018 2.78516 R3 1.92046 0.00000 -0.00001 -0.00001 -0.00002 1.92044 R4 1.92205 0.00000 -0.00001 -0.00001 -0.00002 1.92203 R5 1.92046 0.00000 -0.00001 -0.00001 -0.00002 1.92044 A1 1.82931 -0.00022 0.00012 0.00006 0.00018 1.82949 A2 1.82942 -0.00060 0.00030 -0.00002 0.00027 1.82969 A3 1.86406 -0.00020 0.00017 0.00007 0.00024 1.86430 A4 1.82930 -0.00022 0.00012 0.00006 0.00018 1.82948 A5 1.86406 -0.00020 0.00017 0.00007 0.00024 1.86430 A6 1.82941 -0.00060 0.00030 -0.00002 0.00027 1.82969 D1 1.78023 0.00155 -0.00000 0.00000 0.00000 1.78023 D2 -2.56798 0.00071 0.00045 0.00003 0.00048 -2.56750 D3 -2.56798 0.00071 0.00045 0.00002 0.00048 -2.56750 D4 -0.63300 -0.00014 0.00091 0.00005 0.00096 -0.63205 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-2.241692D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4739 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0163 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0163 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.8116 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 104.8178 -DE/DX = -0.0006 ! ! A3 A(3,2,5) 106.8028 -DE/DX = -0.0002 ! ! A4 A(2,3,4) 104.8114 -DE/DX = -0.0002 ! ! A5 A(2,3,6) 106.8026 -DE/DX = -0.0002 ! ! A6 A(4,3,6) 104.8177 -DE/DX = -0.0006 ! ! D1 D(1,2,3,4) 101.9998 -DE/DX = 0.0016 ! ! D2 D(1,2,3,6) -147.1344 -DE/DX = 0.0007 ! ! D3 D(5,2,3,4) -147.1342 -DE/DX = 0.0007 ! ! D4 D(5,2,3,6) -36.2684 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00255566 RMS(Int)= 0.00300175 Iteration 2 RMS(Cart)= 0.00001021 RMS(Int)= 0.00300173 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00300173 Iteration 1 RMS(Cart)= 0.00113355 RMS(Int)= 0.00133284 Iteration 2 RMS(Cart)= 0.00050335 RMS(Int)= 0.00148844 Iteration 3 RMS(Cart)= 0.00022369 RMS(Int)= 0.00164072 Iteration 4 RMS(Cart)= 0.00009945 RMS(Int)= 0.00172028 Iteration 5 RMS(Cart)= 0.00004422 RMS(Int)= 0.00175763 Iteration 6 RMS(Cart)= 0.00001966 RMS(Int)= 0.00177460 Iteration 7 RMS(Cart)= 0.00000874 RMS(Int)= 0.00178221 Iteration 8 RMS(Cart)= 0.00000389 RMS(Int)= 0.00178561 Iteration 9 RMS(Cart)= 0.00000173 RMS(Int)= 0.00178712 Iteration 10 RMS(Cart)= 0.00000077 RMS(Int)= 0.00178780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045892 -0.723418 0.032306 2 7 0 0.086842 0.033924 0.698116 3 7 0 1.513643 -0.033925 1.061238 4 1 0 1.948507 0.723419 0.539882 5 1 0 -0.437208 -0.255691 1.519253 6 1 0 1.581397 0.255692 2.032990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017098 0.000000 3 N 1.991544 1.473846 0.000000 4 H 2.515670 1.991541 1.017098 0.000000 5 H 1.607143 1.016254 2.016129 2.758524 0.000000 6 H 2.758526 2.016127 1.016253 1.607143 2.144809 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.7738566 24.3955213 22.9060655 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0609954560 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000704 0.002538 -0.002759 Rot= 1.000000 -0.000167 0.000000 0.000656 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908618505 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000327324 -0.000734812 0.000559270 2 7 0.000036103 0.000269361 -0.001004989 3 7 0.000448721 -0.000269418 -0.000899826 4 1 0.000020321 0.000734618 0.000647807 5 1 -0.000230617 0.000381884 0.000312735 6 1 0.000052797 -0.000381633 0.000385003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004989 RMS 0.000509933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000877089 RMS 0.000408758 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 104 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45278 R2 0.00574 0.30858 R3 0.00381 0.01252 0.44810 R4 0.00725 0.00574 0.00381 0.45278 R5 0.00381 0.01252 0.00257 0.00381 0.44809 A1 -0.00472 0.04695 0.00270 -0.00473 0.00270 A2 0.00473 -0.02690 0.01307 0.00473 0.01307 A3 0.00979 0.05390 0.01112 0.00979 0.01113 A4 -0.00472 0.04695 0.00270 -0.00472 0.00270 A5 0.00979 0.05390 0.01112 0.00979 0.01113 A6 0.00473 -0.02690 0.01307 0.00473 0.01307 D1 -0.01342 -0.04094 -0.00896 -0.01342 -0.00896 D2 -0.00216 -0.00676 -0.00248 -0.00216 -0.00248 D3 -0.00216 -0.00676 -0.00248 -0.00216 -0.00248 D4 0.00910 0.02742 0.00400 0.00910 0.00400 A1 A2 A3 A4 A5 A1 0.16971 A2 -0.01455 0.12855 A3 -0.01338 -0.03907 0.16809 A4 0.00971 -0.01455 -0.01339 0.16971 A5 -0.01339 -0.03908 0.00810 -0.01339 0.16810 A6 -0.01454 -0.03146 -0.03908 -0.01455 -0.03908 D1 -0.00349 -0.01277 -0.01598 -0.00349 -0.01599 D2 0.00046 -0.00411 -0.00174 0.00046 -0.00174 D3 0.00047 -0.00411 -0.00175 0.00047 -0.00175 D4 0.00441 0.00455 0.01249 0.00442 0.01249 A6 D1 D2 D3 D4 A6 0.12854 D1 -0.01277 0.03178 D2 -0.00411 0.00411 0.00294 D3 -0.00411 0.00411 0.00064 0.00294 D4 0.00455 -0.02125 -0.00283 -0.00283 0.01789 ITU= 0 Eigenvalues --- 0.01771 0.06371 0.13461 0.16000 0.16000 Eigenvalues --- 0.20268 0.37120 0.44553 0.44553 0.44811 Eigenvalues --- 0.470731000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.54466745D-05 EMin= 1.77067212D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00708503 RMS(Int)= 0.00006363 Iteration 2 RMS(Cart)= 0.00006284 RMS(Int)= 0.00001878 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001878 Iteration 1 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92204 0.00022 0.00000 -0.00023 -0.00023 1.92181 R2 2.78517 0.00053 0.00000 -0.00141 -0.00141 2.78375 R3 1.92044 0.00026 0.00000 -0.00028 -0.00028 1.92016 R4 1.92204 0.00022 0.00000 -0.00023 -0.00023 1.92181 R5 1.92044 0.00026 0.00000 -0.00028 -0.00028 1.92016 A1 1.82693 0.00008 0.00000 0.00367 0.00365 1.83058 A2 1.82289 -0.00026 0.00000 0.00897 0.00892 1.83181 A3 1.86191 0.00009 0.00000 0.00517 0.00516 1.86706 A4 1.82692 0.00008 0.00000 0.00367 0.00365 1.83058 A5 1.86190 0.00009 0.00000 0.00517 0.00516 1.86706 A6 1.82289 -0.00026 0.00000 0.00897 0.00892 1.83181 D1 1.79769 0.00088 0.00000 0.00000 -0.00000 1.79769 D2 -2.55965 0.00066 0.00000 0.01354 0.01356 -2.54610 D3 -2.55965 0.00066 0.00000 0.01354 0.01356 -2.54609 D4 -0.63380 0.00044 0.00000 0.02708 0.02711 -0.60669 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.014150 0.001800 NO RMS Displacement 0.007100 0.001200 NO Predicted change in Energy=-1.283551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044964 -0.728131 0.032158 2 7 0 0.087288 0.029841 0.697162 3 7 0 1.513707 -0.029842 1.060187 4 1 0 1.947763 0.728131 0.539309 5 1 0 -0.440111 -0.248203 1.519966 6 1 0 1.583606 0.248204 2.035004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016976 0.000000 3 N 1.993466 1.473099 0.000000 4 H 2.519695 1.993463 1.016976 0.000000 5 H 1.612465 1.016103 2.019031 2.759866 0.000000 6 H 2.759867 2.019028 1.016103 1.612465 2.146419 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.9922725 24.3975449 22.8870696 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0601214046 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000328 -0.005165 -0.001262 Rot= 0.999999 0.000340 -0.000000 -0.001334 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908631570 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000361181 -0.001015235 0.001226024 2 7 0.000391350 0.001345787 -0.001223775 3 7 0.000241230 -0.001345799 -0.001261791 4 1 -0.000268699 0.001015051 0.001249644 5 1 -0.000008431 0.000013696 0.000003040 6 1 0.000005732 -0.000013501 0.000006858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345799 RMS 0.000825037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001685522 RMS 0.000582735 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 104 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.31D-05 DEPred=-1.28D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-02 DXNew= 8.4853D-01 1.0997D-01 Trust test= 1.02D+00 RLast= 3.67D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45281 R2 0.00592 0.30927 R3 0.00385 0.01274 0.44814 R4 0.00728 0.00592 0.00385 0.45281 R5 0.00385 0.01273 0.00261 0.00384 0.44814 A1 -0.00472 0.04711 0.00270 -0.00473 0.00270 A2 0.00477 -0.02660 0.01312 0.00478 0.01313 A3 0.00974 0.05394 0.01107 0.00975 0.01108 A4 -0.00472 0.04710 0.00271 -0.00473 0.00270 A5 0.00974 0.05394 0.01107 0.00975 0.01108 A6 0.00477 -0.02660 0.01313 0.00478 0.01313 D1 -0.01352 -0.04159 -0.00909 -0.01352 -0.00908 D2 -0.00221 -0.00694 -0.00254 -0.00221 -0.00254 D3 -0.00221 -0.00694 -0.00254 -0.00221 -0.00254 D4 0.00910 0.02771 0.00401 0.00910 0.00400 A1 A2 A3 A4 A5 A1 0.16965 A2 -0.01456 0.12862 A3 -0.01351 -0.03916 0.16791 A4 0.00965 -0.01456 -0.01351 0.16965 A5 -0.01351 -0.03916 0.00792 -0.01351 0.16792 A6 -0.01455 -0.03139 -0.03917 -0.01455 -0.03917 D1 -0.00349 -0.01294 -0.01582 -0.00349 -0.01582 D2 0.00040 -0.00420 -0.00178 0.00040 -0.00178 D3 0.00041 -0.00420 -0.00178 0.00041 -0.00178 D4 0.00430 0.00453 0.01226 0.00430 0.01226 A6 D1 D2 D3 D4 A6 0.12861 D1 -0.01294 0.03215 D2 -0.00420 0.00431 0.00299 D3 -0.00420 0.00431 0.00069 0.00299 D4 0.00453 -0.02124 -0.00293 -0.00293 0.01767 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01707 0.06289 0.13497 0.16000 0.16000 Eigenvalues --- 0.20277 0.37164 0.44553 0.44553 0.44811 Eigenvalues --- 0.470921000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.70731340D-02 Quartic linear search produced a step of 0.03565. Iteration 1 RMS(Cart)= 0.00026966 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92181 0.00000 -0.00001 -0.00001 -0.00002 1.92179 R2 2.78375 -0.00001 -0.00005 -0.00014 -0.00019 2.78356 R3 1.92016 0.00000 -0.00001 -0.00001 -0.00002 1.92013 R4 1.92181 0.00000 -0.00001 -0.00001 -0.00002 1.92179 R5 1.92016 0.00000 -0.00001 -0.00001 -0.00002 1.92013 A1 1.83058 -0.00024 0.00013 0.00006 0.00019 1.83077 A2 1.83181 -0.00065 0.00032 -0.00003 0.00029 1.83210 A3 1.86706 -0.00022 0.00018 0.00007 0.00026 1.86732 A4 1.83058 -0.00024 0.00013 0.00006 0.00019 1.83077 A5 1.86706 -0.00022 0.00018 0.00007 0.00026 1.86731 A6 1.83181 -0.00065 0.00032 -0.00003 0.00029 1.83210 D1 1.79769 0.00169 -0.00000 0.00000 0.00000 1.79769 D2 -2.54610 0.00076 0.00048 0.00003 0.00051 -2.54559 D3 -2.54609 0.00076 0.00048 0.00003 0.00051 -2.54558 D4 -0.60669 -0.00016 0.00097 0.00005 0.00102 -0.60567 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000523 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-2.502793D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.017 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4731 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.017 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0161 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.8846 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 104.9551 -DE/DX = -0.0007 ! ! A3 A(3,2,5) 106.9748 -DE/DX = -0.0002 ! ! A4 A(2,3,4) 104.8843 -DE/DX = -0.0002 ! ! A5 A(2,3,6) 106.9746 -DE/DX = -0.0002 ! ! A6 A(4,3,6) 104.9551 -DE/DX = -0.0007 ! ! D1 D(1,2,3,4) 102.9998 -DE/DX = 0.0017 ! ! D2 D(1,2,3,6) -145.8806 -DE/DX = 0.0008 ! ! D3 D(5,2,3,4) -145.8805 -DE/DX = 0.0008 ! ! D4 D(5,2,3,6) -34.7609 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00256287 RMS(Int)= 0.00299808 Iteration 2 RMS(Cart)= 0.00001023 RMS(Int)= 0.00299806 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00299806 Iteration 1 RMS(Cart)= 0.00113393 RMS(Int)= 0.00132797 Iteration 2 RMS(Cart)= 0.00050229 RMS(Int)= 0.00148293 Iteration 3 RMS(Cart)= 0.00022268 RMS(Int)= 0.00163417 Iteration 4 RMS(Cart)= 0.00009876 RMS(Int)= 0.00171298 Iteration 5 RMS(Cart)= 0.00004381 RMS(Int)= 0.00174988 Iteration 6 RMS(Cart)= 0.00001943 RMS(Int)= 0.00176660 Iteration 7 RMS(Cart)= 0.00000862 RMS(Int)= 0.00177409 Iteration 8 RMS(Cart)= 0.00000382 RMS(Int)= 0.00177742 Iteration 9 RMS(Cart)= 0.00000170 RMS(Int)= 0.00177890 Iteration 10 RMS(Cart)= 0.00000075 RMS(Int)= 0.00177956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045784 -0.731260 0.036158 2 7 0 0.087979 0.031813 0.694983 3 7 0 1.514141 -0.031814 1.057943 4 1 0 1.946571 0.731260 0.543214 5 1 0 -0.438256 -0.246036 1.518584 6 1 0 1.582637 0.246037 2.032903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016968 0.000000 3 N 1.991642 1.472999 0.000000 4 H 2.523004 1.991639 1.016968 0.000000 5 H 1.608435 1.016091 2.017408 2.755695 0.000000 6 H 2.755695 2.017405 1.016091 1.608435 2.142584 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.9152972 24.3998391 22.9209086 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0702138610 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.15D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000710 0.002505 -0.002785 Rot= 1.000000 -0.000165 0.000000 0.000647 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908674319 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000356806 -0.000809299 0.000665813 2 7 0.000060727 0.000370656 -0.001105090 3 7 0.000474945 -0.000370709 -0.000999501 4 1 -0.000004714 0.000809144 0.000755541 5 1 -0.000231022 0.000380166 0.000304894 6 1 0.000056870 -0.000379958 0.000378344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105090 RMS 0.000565541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012874 RMS 0.000444328 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 105 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45281 R2 0.00592 0.30927 R3 0.00385 0.01274 0.44814 R4 0.00728 0.00592 0.00385 0.45281 R5 0.00385 0.01273 0.00261 0.00384 0.44814 A1 -0.00472 0.04711 0.00270 -0.00473 0.00270 A2 0.00477 -0.02660 0.01312 0.00478 0.01313 A3 0.00974 0.05394 0.01107 0.00975 0.01108 A4 -0.00472 0.04710 0.00271 -0.00473 0.00270 A5 0.00974 0.05394 0.01107 0.00975 0.01108 A6 0.00477 -0.02660 0.01313 0.00478 0.01313 D1 -0.01352 -0.04159 -0.00909 -0.01352 -0.00908 D2 -0.00221 -0.00694 -0.00254 -0.00221 -0.00254 D3 -0.00221 -0.00694 -0.00254 -0.00221 -0.00254 D4 0.00910 0.02771 0.00401 0.00910 0.00400 A1 A2 A3 A4 A5 A1 0.16965 A2 -0.01456 0.12862 A3 -0.01351 -0.03916 0.16791 A4 0.00965 -0.01456 -0.01351 0.16965 A5 -0.01351 -0.03916 0.00792 -0.01351 0.16792 A6 -0.01455 -0.03139 -0.03917 -0.01455 -0.03917 D1 -0.00349 -0.01294 -0.01582 -0.00349 -0.01582 D2 0.00040 -0.00420 -0.00178 0.00040 -0.00178 D3 0.00041 -0.00420 -0.00178 0.00041 -0.00178 D4 0.00430 0.00453 0.01226 0.00430 0.01226 A6 D1 D2 D3 D4 A6 0.12861 D1 -0.01294 0.03215 D2 -0.00420 0.00431 0.00299 D3 -0.00420 0.00431 0.00069 0.00299 D4 0.00453 -0.02124 -0.00293 -0.00293 0.01767 ITU= 0 Eigenvalues --- 0.01715 0.06337 0.13480 0.16000 0.16000 Eigenvalues --- 0.20273 0.37155 0.44553 0.44553 0.44813 Eigenvalues --- 0.470941000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.55696822D-05 EMin= 1.71457739D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00721818 RMS(Int)= 0.00006620 Iteration 2 RMS(Cart)= 0.00006538 RMS(Int)= 0.00001979 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001979 Iteration 1 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000613 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000754 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92179 0.00022 0.00000 -0.00024 -0.00024 1.92155 R2 2.78356 0.00054 0.00000 -0.00151 -0.00151 2.78206 R3 1.92013 0.00026 0.00000 -0.00029 -0.00029 1.91984 R4 1.92179 0.00022 0.00000 -0.00024 -0.00024 1.92155 R5 1.92013 0.00026 0.00000 -0.00029 -0.00029 1.91984 A1 1.82820 0.00006 0.00000 0.00377 0.00375 1.83195 A2 1.82534 -0.00031 0.00000 0.00905 0.00900 1.83435 A3 1.86491 0.00007 0.00000 0.00530 0.00528 1.87019 A4 1.82820 0.00006 0.00000 0.00377 0.00375 1.83194 A5 1.86491 0.00007 0.00000 0.00530 0.00528 1.87019 A6 1.82534 -0.00031 0.00000 0.00905 0.00900 1.83435 D1 1.81514 0.00101 0.00000 0.00000 0.00000 1.81514 D2 -2.53775 0.00071 0.00000 0.01380 0.01381 -2.52394 D3 -2.53775 0.00071 0.00000 0.01380 0.01381 -2.52394 D4 -0.60746 0.00042 0.00000 0.02760 0.02763 -0.57983 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.014431 0.001800 NO RMS Displacement 0.007234 0.001200 NO Predicted change in Energy=-1.291583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044818 -0.736048 0.036084 2 7 0 0.088447 0.027654 0.694084 3 7 0 1.514160 -0.027655 1.056929 4 1 0 1.945758 0.736049 0.542688 5 1 0 -0.441270 -0.238400 1.519155 6 1 0 1.585011 0.238400 2.034846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016841 0.000000 3 N 1.993580 1.472201 0.000000 4 H 2.527076 1.993577 1.016841 0.000000 5 H 1.613793 1.015936 2.020340 2.756980 0.000000 6 H 2.756981 2.020337 1.015936 1.613793 2.144549 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.1433936 24.4020250 22.9029836 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0699065674 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000314 -0.005254 -0.001203 Rot= 0.999999 0.000345 -0.000000 -0.001357 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908687474 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000389681 -0.001086429 0.001336788 2 7 0.000420844 0.001443046 -0.001334590 3 7 0.000268296 -0.001443074 -0.001373206 4 1 -0.000296621 0.001086293 0.001360614 5 1 -0.000008897 0.000014106 0.000003179 6 1 0.000006059 -0.000013943 0.000007214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001443074 RMS 0.000891933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001826753 RMS 0.000630904 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 105 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.32D-05 DEPred=-1.29D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 8.4853D-01 1.1199D-01 Trust test= 1.02D+00 RLast= 3.73D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45284 R2 0.00611 0.31001 R3 0.00388 0.01295 0.44818 R4 0.00731 0.00611 0.00388 0.45284 R5 0.00388 0.01295 0.00265 0.00388 0.44817 A1 -0.00472 0.04727 0.00270 -0.00473 0.00270 A2 0.00482 -0.02629 0.01317 0.00482 0.01318 A3 0.00970 0.05400 0.01102 0.00970 0.01103 A4 -0.00472 0.04727 0.00270 -0.00473 0.00270 A5 0.00970 0.05400 0.01102 0.00971 0.01103 A6 0.00482 -0.02629 0.01318 0.00482 0.01318 D1 -0.01363 -0.04227 -0.00921 -0.01362 -0.00920 D2 -0.00226 -0.00713 -0.00260 -0.00226 -0.00260 D3 -0.00226 -0.00713 -0.00260 -0.00226 -0.00260 D4 0.00910 0.02801 0.00400 0.00910 0.00400 A1 A2 A3 A4 A5 A1 0.16958 A2 -0.01457 0.12869 A3 -0.01363 -0.03924 0.16773 A4 0.00958 -0.01458 -0.01363 0.16958 A5 -0.01364 -0.03925 0.00774 -0.01364 0.16774 A6 -0.01457 -0.03132 -0.03925 -0.01457 -0.03926 D1 -0.00348 -0.01310 -0.01566 -0.00348 -0.01566 D2 0.00034 -0.00429 -0.00181 0.00034 -0.00181 D3 0.00035 -0.00429 -0.00182 0.00035 -0.00182 D4 0.00418 0.00451 0.01203 0.00418 0.01203 A6 D1 D2 D3 D4 A6 0.12867 D1 -0.01310 0.03254 D2 -0.00429 0.00450 0.00303 D3 -0.00429 0.00450 0.00073 0.00303 D4 0.00452 -0.02123 -0.00304 -0.00304 0.01746 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01651 0.06253 0.13517 0.16000 0.16000 Eigenvalues --- 0.20282 0.37202 0.44553 0.44553 0.44813 Eigenvalues --- 0.471131000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.65095561D-02 Quartic linear search produced a step of 0.03764. Iteration 1 RMS(Cart)= 0.00028968 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92155 0.00000 -0.00001 -0.00001 -0.00002 1.92153 R2 2.78206 -0.00001 -0.00006 -0.00015 -0.00021 2.78185 R3 1.91984 0.00000 -0.00001 -0.00001 -0.00002 1.91982 R4 1.92155 0.00000 -0.00001 -0.00001 -0.00002 1.92153 R5 1.91984 0.00000 -0.00001 -0.00001 -0.00002 1.91982 A1 1.83195 -0.00026 0.00014 0.00007 0.00021 1.83215 A2 1.83435 -0.00070 0.00034 -0.00003 0.00031 1.83466 A3 1.87019 -0.00024 0.00020 0.00008 0.00027 1.87047 A4 1.83194 -0.00026 0.00014 0.00007 0.00021 1.83215 A5 1.87019 -0.00024 0.00020 0.00008 0.00027 1.87046 A6 1.83435 -0.00070 0.00034 -0.00003 0.00031 1.83466 D1 1.81514 0.00183 0.00000 0.00000 0.00000 1.81514 D2 -2.52394 0.00083 0.00052 0.00003 0.00055 -2.52339 D3 -2.52394 0.00083 0.00052 0.00003 0.00055 -2.52339 D4 -0.57983 -0.00017 0.00104 0.00006 0.00110 -0.57873 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000562 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-2.492628D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0168 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4722 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0159 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0168 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0159 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.9628 -DE/DX = -0.0003 ! ! A2 A(1,2,5) 105.1003 -DE/DX = -0.0007 ! ! A3 A(3,2,5) 107.1542 -DE/DX = -0.0002 ! ! A4 A(2,3,4) 104.9625 -DE/DX = -0.0003 ! ! A5 A(2,3,6) 107.1539 -DE/DX = -0.0002 ! ! A6 A(4,3,6) 105.1003 -DE/DX = -0.0007 ! ! D1 D(1,2,3,4) 103.9999 -DE/DX = 0.0018 ! ! D2 D(1,2,3,6) -144.6111 -DE/DX = 0.0008 ! ! D3 D(5,2,3,4) -144.6109 -DE/DX = 0.0008 ! ! D4 D(5,2,3,6) -33.2219 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00257016 RMS(Int)= 0.00299387 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00299385 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00299385 Iteration 1 RMS(Cart)= 0.00113429 RMS(Int)= 0.00132281 Iteration 2 RMS(Cart)= 0.00050114 RMS(Int)= 0.00147710 Iteration 3 RMS(Cart)= 0.00022160 RMS(Int)= 0.00162724 Iteration 4 RMS(Cart)= 0.00009802 RMS(Int)= 0.00170526 Iteration 5 RMS(Cart)= 0.00004337 RMS(Int)= 0.00174168 Iteration 6 RMS(Cart)= 0.00001919 RMS(Int)= 0.00175814 Iteration 7 RMS(Cart)= 0.00000849 RMS(Int)= 0.00176549 Iteration 8 RMS(Cart)= 0.00000376 RMS(Int)= 0.00176875 Iteration 9 RMS(Cart)= 0.00000166 RMS(Int)= 0.00177020 Iteration 10 RMS(Cart)= 0.00000074 RMS(Int)= 0.00177084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045618 -0.739152 0.040114 2 7 0 0.089141 0.029600 0.691885 3 7 0 1.514602 -0.029601 1.054666 4 1 0 1.944535 0.739152 0.546610 5 1 0 -0.439382 -0.236231 1.517778 6 1 0 1.584012 0.236232 2.032734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016831 0.000000 3 N 1.991750 1.472092 0.000000 4 H 2.530342 1.991747 1.016831 0.000000 5 H 1.609805 1.015924 2.018718 2.752744 0.000000 6 H 2.752745 2.018715 1.015924 1.609805 2.140683 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.0644971 24.4046925 22.9369927 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0801134897 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000717 0.002470 -0.002810 Rot= 1.000000 -0.000162 0.000000 0.000638 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908734623 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000387628 -0.000886556 0.000779651 2 7 0.000086382 0.000476810 -0.001212341 3 7 0.000503676 -0.000476860 -0.001105946 4 1 -0.000032058 0.000886433 0.000870296 5 1 -0.000231352 0.000377970 0.000296863 6 1 0.000060980 -0.000377797 0.000371477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212341 RMS 0.000626544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001157096 RMS 0.000484059 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 106 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45284 R2 0.00611 0.31001 R3 0.00388 0.01295 0.44818 R4 0.00731 0.00611 0.00388 0.45284 R5 0.00388 0.01295 0.00265 0.00388 0.44817 A1 -0.00472 0.04727 0.00270 -0.00473 0.00270 A2 0.00482 -0.02629 0.01317 0.00482 0.01318 A3 0.00970 0.05400 0.01102 0.00970 0.01103 A4 -0.00472 0.04727 0.00270 -0.00473 0.00270 A5 0.00970 0.05400 0.01102 0.00971 0.01103 A6 0.00482 -0.02629 0.01318 0.00482 0.01318 D1 -0.01363 -0.04227 -0.00921 -0.01362 -0.00920 D2 -0.00226 -0.00713 -0.00260 -0.00226 -0.00260 D3 -0.00226 -0.00713 -0.00260 -0.00226 -0.00260 D4 0.00910 0.02801 0.00400 0.00910 0.00400 A1 A2 A3 A4 A5 A1 0.16958 A2 -0.01457 0.12869 A3 -0.01363 -0.03924 0.16773 A4 0.00958 -0.01458 -0.01363 0.16958 A5 -0.01364 -0.03925 0.00774 -0.01364 0.16774 A6 -0.01457 -0.03132 -0.03925 -0.01457 -0.03926 D1 -0.00348 -0.01310 -0.01566 -0.00348 -0.01566 D2 0.00034 -0.00429 -0.00181 0.00034 -0.00181 D3 0.00035 -0.00429 -0.00182 0.00035 -0.00182 D4 0.00418 0.00451 0.01203 0.00418 0.01203 A6 D1 D2 D3 D4 A6 0.12867 D1 -0.01310 0.03254 D2 -0.00429 0.00450 0.00303 D3 -0.00429 0.00450 0.00073 0.00303 D4 0.00452 -0.02123 -0.00304 -0.00304 0.01746 ITU= 0 Eigenvalues --- 0.01658 0.06301 0.13499 0.16000 0.16000 Eigenvalues --- 0.20277 0.37193 0.44553 0.44553 0.44815 Eigenvalues --- 0.471151000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.56584424D-05 EMin= 1.65814082D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00735319 RMS(Int)= 0.00006886 Iteration 2 RMS(Cart)= 0.00006800 RMS(Int)= 0.00002084 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002084 Iteration 1 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000786 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92153 0.00022 0.00000 -0.00025 -0.00025 1.92128 R2 2.78185 0.00055 0.00000 -0.00161 -0.00161 2.78024 R3 1.91982 0.00026 0.00000 -0.00030 -0.00030 1.91952 R4 1.92153 0.00022 0.00000 -0.00025 -0.00025 1.92128 R5 1.91982 0.00026 0.00000 -0.00030 -0.00030 1.91952 A1 1.82956 0.00004 0.00000 0.00386 0.00384 1.83341 A2 1.82793 -0.00037 0.00000 0.00914 0.00909 1.83702 A3 1.86805 0.00005 0.00000 0.00542 0.00540 1.87345 A4 1.82956 0.00004 0.00000 0.00386 0.00384 1.83340 A5 1.86805 0.00005 0.00000 0.00542 0.00540 1.87345 A6 1.82793 -0.00037 0.00000 0.00914 0.00909 1.83702 D1 1.83259 0.00116 0.00000 0.00000 0.00000 1.83259 D2 -2.51557 0.00077 0.00000 0.01406 0.01408 -2.50150 D3 -2.51557 0.00077 0.00000 0.01406 0.01408 -2.50149 D4 -0.58055 0.00039 0.00000 0.02812 0.02815 -0.55240 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.014712 0.001800 NO RMS Displacement 0.007371 0.001200 NO Predicted change in Energy=-1.297545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044614 -0.744015 0.040117 2 7 0 0.089631 0.025367 0.691044 3 7 0 1.514573 -0.025368 1.053693 4 1 0 1.943651 0.744015 0.546133 5 1 0 -0.442510 -0.228446 1.518199 6 1 0 1.586558 0.228446 2.034599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016699 0.000000 3 N 1.993704 1.471240 0.000000 4 H 2.534459 1.993701 1.016699 0.000000 5 H 1.615196 1.015766 2.021678 2.753972 0.000000 6 H 2.753972 2.021675 1.015766 1.615196 2.143020 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.3025370 24.4070456 22.9202230 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0804020044 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000298 -0.005343 -0.001140 Rot= 0.999999 0.000351 -0.000000 -0.001380 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908747845 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000419399 -0.001159906 0.001454289 2 7 0.000451374 0.001543910 -0.001452160 3 7 0.000297684 -0.001543956 -0.001491055 4 1 -0.000326688 0.001159800 0.001478055 5 1 -0.000009364 0.000014484 0.000003316 6 1 0.000006393 -0.000014331 0.000007556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001543956 RMS 0.000962208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975784 RMS 0.000681618 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 106 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.32D-05 DEPred=-1.30D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-02 DXNew= 8.4853D-01 1.1404D-01 Trust test= 1.02D+00 RLast= 3.80D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45287 R2 0.00630 0.31081 R3 0.00391 0.01318 0.44821 R4 0.00734 0.00630 0.00391 0.45287 R5 0.00391 0.01317 0.00268 0.00391 0.44821 A1 -0.00473 0.04743 0.00269 -0.00473 0.00269 A2 0.00486 -0.02597 0.01322 0.00486 0.01322 A3 0.00966 0.05407 0.01097 0.00966 0.01097 A4 -0.00473 0.04743 0.00269 -0.00473 0.00269 A5 0.00966 0.05407 0.01097 0.00966 0.01097 A6 0.00486 -0.02597 0.01322 0.00486 0.01323 D1 -0.01373 -0.04299 -0.00932 -0.01373 -0.00932 D2 -0.00231 -0.00732 -0.00266 -0.00232 -0.00266 D3 -0.00232 -0.00732 -0.00266 -0.00232 -0.00266 D4 0.00910 0.02834 0.00400 0.00910 0.00399 A1 A2 A3 A4 A5 A1 0.16950 A2 -0.01460 0.12874 A3 -0.01376 -0.03933 0.16756 A4 0.00950 -0.01460 -0.01376 0.16950 A5 -0.01377 -0.03933 0.00756 -0.01377 0.16756 A6 -0.01459 -0.03126 -0.03933 -0.01459 -0.03934 D1 -0.00345 -0.01325 -0.01550 -0.00345 -0.01551 D2 0.00029 -0.00438 -0.00184 0.00029 -0.00184 D3 0.00030 -0.00438 -0.00185 0.00030 -0.00185 D4 0.00405 0.00449 0.01181 0.00405 0.01181 A6 D1 D2 D3 D4 A6 0.12873 D1 -0.01325 0.03292 D2 -0.00438 0.00470 0.00308 D3 -0.00438 0.00470 0.00078 0.00308 D4 0.00449 -0.02123 -0.00314 -0.00314 0.01725 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01594 0.06214 0.13537 0.16000 0.16000 Eigenvalues --- 0.20287 0.37244 0.44553 0.44553 0.44815 Eigenvalues --- 0.471351000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.59446050D-02 Quartic linear search produced a step of 0.03937. Iteration 1 RMS(Cart)= 0.00030829 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000087 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92128 0.00000 -0.00001 -0.00001 -0.00002 1.92126 R2 2.78024 -0.00001 -0.00006 -0.00016 -0.00022 2.78002 R3 1.91952 0.00000 -0.00001 -0.00001 -0.00002 1.91950 R4 1.92128 0.00000 -0.00001 -0.00001 -0.00002 1.92126 R5 1.91952 0.00000 -0.00001 -0.00001 -0.00002 1.91950 A1 1.83341 -0.00028 0.00015 0.00007 0.00023 1.83363 A2 1.83702 -0.00076 0.00036 -0.00003 0.00033 1.83735 A3 1.87345 -0.00026 0.00021 0.00008 0.00029 1.87374 A4 1.83340 -0.00028 0.00015 0.00007 0.00023 1.83363 A5 1.87345 -0.00026 0.00021 0.00008 0.00029 1.87374 A6 1.83702 -0.00076 0.00036 -0.00003 0.00033 1.83735 D1 1.83259 0.00198 0.00000 0.00000 0.00000 1.83259 D2 -2.50150 0.00089 0.00055 0.00003 0.00059 -2.50091 D3 -2.50149 0.00089 0.00055 0.00003 0.00059 -2.50091 D4 -0.55240 -0.00019 0.00111 0.00006 0.00117 -0.55123 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000597 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-2.768303D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0167 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4712 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0158 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0167 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0158 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.0465 -DE/DX = -0.0003 ! ! A2 A(1,2,5) 105.2535 -DE/DX = -0.0008 ! ! A3 A(3,2,5) 107.3409 -DE/DX = -0.0003 ! ! A4 A(2,3,4) 105.0463 -DE/DX = -0.0003 ! ! A5 A(2,3,6) 107.3407 -DE/DX = -0.0003 ! ! A6 A(4,3,6) 105.2536 -DE/DX = -0.0008 ! ! D1 D(1,2,3,4) 104.9999 -DE/DX = 0.002 ! ! D2 D(1,2,3,6) -143.3252 -DE/DX = 0.0009 ! ! D3 D(5,2,3,4) -143.3251 -DE/DX = 0.0009 ! ! D4 D(5,2,3,6) -31.6502 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00257805 RMS(Int)= 0.00298968 Iteration 2 RMS(Cart)= 0.00001028 RMS(Int)= 0.00298966 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00298966 Iteration 1 RMS(Cart)= 0.00113457 RMS(Int)= 0.00131730 Iteration 2 RMS(Cart)= 0.00049987 RMS(Int)= 0.00147087 Iteration 3 RMS(Cart)= 0.00022042 RMS(Int)= 0.00161984 Iteration 4 RMS(Cart)= 0.00009723 RMS(Int)= 0.00169701 Iteration 5 RMS(Cart)= 0.00004290 RMS(Int)= 0.00173293 Iteration 6 RMS(Cart)= 0.00001893 RMS(Int)= 0.00174912 Iteration 7 RMS(Cart)= 0.00000835 RMS(Int)= 0.00175633 Iteration 8 RMS(Cart)= 0.00000369 RMS(Int)= 0.00175952 Iteration 9 RMS(Cart)= 0.00000163 RMS(Int)= 0.00176093 Iteration 10 RMS(Cart)= 0.00000072 RMS(Int)= 0.00176155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045394 -0.747092 0.044177 2 7 0 0.090327 0.027288 0.688825 3 7 0 1.515023 -0.027289 1.051411 4 1 0 1.942396 0.747092 0.550071 5 1 0 -0.440589 -0.226277 1.516827 6 1 0 1.585527 0.226277 2.032475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016688 0.000000 3 N 1.991868 1.471124 0.000000 4 H 2.537681 1.991865 1.016688 0.000000 5 H 1.611250 1.015754 2.020056 2.749669 0.000000 6 H 2.749670 2.020053 1.015753 1.611250 2.139123 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.2215370 24.4100919 22.9544095 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0907221694 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000723 0.002435 -0.002836 Rot= 1.000000 -0.000160 0.000000 0.000629 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908799614 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000419626 -0.000966074 0.000900387 2 7 0.000112831 0.000586784 -0.001326517 3 7 0.000535015 -0.000586833 -0.001218851 4 1 -0.000061663 0.000965963 0.000991638 5 1 -0.000231670 0.000375560 0.000288786 6 1 0.000065112 -0.000375400 0.000364557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326517 RMS 0.000692395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001309157 RMS 0.000527660 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 107 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45287 R2 0.00630 0.31081 R3 0.00391 0.01318 0.44821 R4 0.00734 0.00630 0.00391 0.45287 R5 0.00391 0.01317 0.00268 0.00391 0.44821 A1 -0.00473 0.04743 0.00269 -0.00473 0.00269 A2 0.00486 -0.02597 0.01322 0.00486 0.01322 A3 0.00966 0.05407 0.01097 0.00966 0.01097 A4 -0.00473 0.04743 0.00269 -0.00473 0.00269 A5 0.00966 0.05407 0.01097 0.00966 0.01097 A6 0.00486 -0.02597 0.01322 0.00486 0.01323 D1 -0.01373 -0.04299 -0.00932 -0.01373 -0.00932 D2 -0.00231 -0.00732 -0.00266 -0.00232 -0.00266 D3 -0.00232 -0.00732 -0.00266 -0.00232 -0.00266 D4 0.00910 0.02834 0.00400 0.00910 0.00399 A1 A2 A3 A4 A5 A1 0.16950 A2 -0.01460 0.12874 A3 -0.01376 -0.03933 0.16756 A4 0.00950 -0.01460 -0.01376 0.16950 A5 -0.01377 -0.03933 0.00756 -0.01377 0.16756 A6 -0.01459 -0.03126 -0.03933 -0.01459 -0.03934 D1 -0.00345 -0.01325 -0.01550 -0.00345 -0.01551 D2 0.00029 -0.00438 -0.00184 0.00029 -0.00184 D3 0.00030 -0.00438 -0.00185 0.00030 -0.00185 D4 0.00405 0.00449 0.01181 0.00405 0.01181 A6 D1 D2 D3 D4 A6 0.12873 D1 -0.01325 0.03292 D2 -0.00438 0.00470 0.00308 D3 -0.00438 0.00470 0.00078 0.00308 D4 0.00449 -0.02123 -0.00314 -0.00314 0.01725 ITU= 0 Eigenvalues --- 0.01602 0.06262 0.13520 0.16000 0.16000 Eigenvalues --- 0.20282 0.37235 0.44553 0.44553 0.44816 Eigenvalues --- 0.471371000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.57408996D-05 EMin= 1.60156086D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00749418 RMS(Int)= 0.00007170 Iteration 2 RMS(Cart)= 0.00007077 RMS(Int)= 0.00002196 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002196 Iteration 1 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000668 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000746 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000821 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92126 0.00022 0.00000 -0.00026 -0.00026 1.92100 R2 2.78002 0.00056 0.00000 -0.00172 -0.00172 2.77831 R3 1.91950 0.00026 0.00000 -0.00031 -0.00031 1.91919 R4 1.92126 0.00022 0.00000 -0.00026 -0.00026 1.92100 R5 1.91950 0.00026 0.00000 -0.00031 -0.00031 1.91919 A1 1.83103 0.00001 0.00000 0.00397 0.00394 1.83497 A2 1.83067 -0.00043 0.00000 0.00923 0.00917 1.83984 A3 1.87131 0.00002 0.00000 0.00555 0.00553 1.87684 A4 1.83102 0.00001 0.00000 0.00397 0.00394 1.83497 A5 1.87131 0.00002 0.00000 0.00555 0.00553 1.87684 A6 1.83067 -0.00043 0.00000 0.00923 0.00917 1.83984 D1 1.85005 0.00131 0.00000 0.00000 0.00000 1.85005 D2 -2.49311 0.00084 0.00000 0.01434 0.01435 -2.47876 D3 -2.49311 0.00084 0.00000 0.01434 0.01435 -2.47876 D4 -0.55308 0.00037 0.00000 0.02867 0.02870 -0.52438 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.015001 0.001800 NO RMS Displacement 0.007513 0.001200 NO Predicted change in Energy=-1.303361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044352 -0.752030 0.044261 2 7 0 0.090842 0.022978 0.688047 3 7 0 1.514943 -0.022979 1.050481 4 1 0 1.941440 0.752031 0.549647 5 1 0 -0.443834 -0.218339 1.517091 6 1 0 1.588251 0.218339 2.034259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016550 0.000000 3 N 1.993839 1.470216 0.000000 4 H 2.541846 1.993837 1.016550 0.000000 5 H 1.616675 1.015592 2.023042 2.750835 0.000000 6 H 2.750836 2.023039 1.015591 1.616675 2.141850 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.4698762 24.4126214 22.9388795 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0916390150 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.22D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000281 -0.005434 -0.001074 Rot= 0.999999 0.000357 0.000000 -0.001404 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908812901 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000450278 -0.001235293 0.001578376 2 7 0.000482905 0.001647829 -0.001576306 3 7 0.000329340 -0.001647890 -0.001615166 4 1 -0.000358878 0.001235185 0.001601803 5 1 -0.000009850 0.000014848 0.000003419 6 1 0.000006761 -0.000014678 0.000007875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647890 RMS 0.001035667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002132333 RMS 0.000734761 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 107 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.33D-05 DEPred=-1.30D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 8.4853D-01 1.1618D-01 Trust test= 1.02D+00 RLast= 3.87D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45290 R2 0.00651 0.31166 R3 0.00394 0.01340 0.44824 R4 0.00737 0.00651 0.00394 0.45290 R5 0.00394 0.01340 0.00271 0.00394 0.44824 A1 -0.00474 0.04759 0.00267 -0.00474 0.00267 A2 0.00490 -0.02565 0.01325 0.00490 0.01326 A3 0.00962 0.05416 0.01092 0.00963 0.01092 A4 -0.00474 0.04759 0.00267 -0.00474 0.00267 A5 0.00962 0.05416 0.01092 0.00963 0.01092 A6 0.00490 -0.02565 0.01326 0.00491 0.01326 D1 -0.01384 -0.04375 -0.00942 -0.01384 -0.00942 D2 -0.00237 -0.00753 -0.00272 -0.00237 -0.00272 D3 -0.00237 -0.00753 -0.00272 -0.00237 -0.00272 D4 0.00911 0.02870 0.00398 0.00911 0.00398 A1 A2 A3 A4 A5 A1 0.16940 A2 -0.01463 0.12879 A3 -0.01390 -0.03941 0.16739 A4 0.00940 -0.01463 -0.01390 0.16940 A5 -0.01390 -0.03942 0.00739 -0.01390 0.16739 A6 -0.01462 -0.03121 -0.03942 -0.01463 -0.03942 D1 -0.00341 -0.01339 -0.01535 -0.00341 -0.01535 D2 0.00025 -0.00446 -0.00187 0.00025 -0.00187 D3 0.00025 -0.00446 -0.00188 0.00025 -0.00188 D4 0.00391 0.00447 0.01160 0.00391 0.01160 A6 D1 D2 D3 D4 A6 0.12878 D1 -0.01339 0.03331 D2 -0.00446 0.00489 0.00313 D3 -0.00446 0.00489 0.00083 0.00313 D4 0.00447 -0.02123 -0.00323 -0.00323 0.01706 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01538 0.06173 0.13559 0.16000 0.16000 Eigenvalues --- 0.20291 0.37289 0.44553 0.44553 0.44816 Eigenvalues --- 0.471571000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.53805760D-02 Quartic linear search produced a step of 0.04111. Iteration 1 RMS(Cart)= 0.00032767 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000096 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92100 0.00000 -0.00001 -0.00001 -0.00003 1.92098 R2 2.77831 -0.00001 -0.00007 -0.00017 -0.00024 2.77807 R3 1.91919 0.00000 -0.00001 -0.00001 -0.00002 1.91917 R4 1.92100 0.00000 -0.00001 -0.00001 -0.00003 1.92098 R5 1.91919 0.00000 -0.00001 -0.00001 -0.00002 1.91917 A1 1.83497 -0.00031 0.00016 0.00008 0.00024 1.83521 A2 1.83984 -0.00081 0.00038 -0.00003 0.00034 1.84018 A3 1.87684 -0.00029 0.00023 0.00008 0.00031 1.87715 A4 1.83497 -0.00031 0.00016 0.00008 0.00024 1.83521 A5 1.87684 -0.00029 0.00023 0.00008 0.00031 1.87715 A6 1.83984 -0.00081 0.00038 -0.00003 0.00034 1.84018 D1 1.85005 0.00213 0.00000 0.00000 0.00000 1.85005 D2 -2.47876 0.00096 0.00059 0.00003 0.00062 -2.47814 D3 -2.47876 0.00096 0.00059 0.00003 0.00062 -2.47813 D4 -0.52438 -0.00021 0.00118 0.00007 0.00125 -0.52313 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-3.068349D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0166 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4702 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0156 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0166 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0156 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.136 -DE/DX = -0.0003 ! ! A2 A(1,2,5) 105.4149 -DE/DX = -0.0008 ! ! A3 A(3,2,5) 107.5351 -DE/DX = -0.0003 ! ! A4 A(2,3,4) 105.1358 -DE/DX = -0.0003 ! ! A5 A(2,3,6) 107.5349 -DE/DX = -0.0003 ! ! A6 A(4,3,6) 105.4149 -DE/DX = -0.0008 ! ! D1 D(1,2,3,4) 105.9999 -DE/DX = 0.0021 ! ! D2 D(1,2,3,6) -142.0225 -DE/DX = 0.001 ! ! D3 D(5,2,3,4) -142.0223 -DE/DX = 0.001 ! ! D4 D(5,2,3,6) -30.0447 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00258632 RMS(Int)= 0.00298522 Iteration 2 RMS(Cart)= 0.00001030 RMS(Int)= 0.00298520 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00298520 Iteration 1 RMS(Cart)= 0.00113480 RMS(Int)= 0.00131145 Iteration 2 RMS(Cart)= 0.00049848 RMS(Int)= 0.00146424 Iteration 3 RMS(Cart)= 0.00021916 RMS(Int)= 0.00161199 Iteration 4 RMS(Cart)= 0.00009639 RMS(Int)= 0.00168826 Iteration 5 RMS(Cart)= 0.00004240 RMS(Int)= 0.00172366 Iteration 6 RMS(Cart)= 0.00001865 RMS(Int)= 0.00173956 Iteration 7 RMS(Cart)= 0.00000821 RMS(Int)= 0.00174661 Iteration 8 RMS(Cart)= 0.00000361 RMS(Int)= 0.00174973 Iteration 9 RMS(Cart)= 0.00000159 RMS(Int)= 0.00175110 Iteration 10 RMS(Cart)= 0.00000070 RMS(Int)= 0.00175171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045111 -0.755081 0.048350 2 7 0 0.091540 0.024873 0.685807 3 7 0 1.515400 -0.024874 1.048180 4 1 0 1.940151 0.755081 0.553602 5 1 0 -0.441881 -0.216169 1.515723 6 1 0 1.587189 0.216170 2.032124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016539 0.000000 3 N 1.991998 1.470090 0.000000 4 H 2.545022 1.991995 1.016539 0.000000 5 H 1.612773 1.015579 2.021420 2.746467 0.000000 6 H 2.746468 2.021417 1.015579 1.612773 2.137921 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.3867278 24.4160640 22.9732525 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1020782519 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000730 0.002399 -0.002860 Rot= 1.000000 -0.000158 0.000000 0.000620 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908869501 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000452722 -0.001047621 0.001028077 2 7 0.000139988 0.000700550 -0.001447610 3 7 0.000569038 -0.000700598 -0.001338165 4 1 -0.000093624 0.001047496 0.001119582 5 1 -0.000231928 0.000372794 0.000280607 6 1 0.000069249 -0.000372621 0.000357508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447610 RMS 0.000762784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001469092 RMS 0.000574917 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 108 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45290 R2 0.00651 0.31166 R3 0.00394 0.01340 0.44824 R4 0.00737 0.00651 0.00394 0.45290 R5 0.00394 0.01340 0.00271 0.00394 0.44824 A1 -0.00474 0.04759 0.00267 -0.00474 0.00267 A2 0.00490 -0.02565 0.01325 0.00490 0.01326 A3 0.00962 0.05416 0.01092 0.00963 0.01092 A4 -0.00474 0.04759 0.00267 -0.00474 0.00267 A5 0.00962 0.05416 0.01092 0.00963 0.01092 A6 0.00490 -0.02565 0.01326 0.00491 0.01326 D1 -0.01384 -0.04375 -0.00942 -0.01384 -0.00942 D2 -0.00237 -0.00753 -0.00272 -0.00237 -0.00272 D3 -0.00237 -0.00753 -0.00272 -0.00237 -0.00272 D4 0.00911 0.02870 0.00398 0.00911 0.00398 A1 A2 A3 A4 A5 A1 0.16940 A2 -0.01463 0.12879 A3 -0.01390 -0.03941 0.16739 A4 0.00940 -0.01463 -0.01390 0.16940 A5 -0.01390 -0.03942 0.00739 -0.01390 0.16739 A6 -0.01462 -0.03121 -0.03942 -0.01463 -0.03942 D1 -0.00341 -0.01339 -0.01535 -0.00341 -0.01535 D2 0.00025 -0.00446 -0.00187 0.00025 -0.00187 D3 0.00025 -0.00446 -0.00188 0.00025 -0.00188 D4 0.00391 0.00447 0.01160 0.00391 0.01160 A6 D1 D2 D3 D4 A6 0.12878 D1 -0.01339 0.03331 D2 -0.00446 0.00489 0.00313 D3 -0.00446 0.00489 0.00083 0.00313 D4 0.00447 -0.02123 -0.00323 -0.00323 0.01706 ITU= 0 Eigenvalues --- 0.01545 0.06221 0.13541 0.16000 0.16000 Eigenvalues --- 0.20286 0.37281 0.44553 0.44553 0.44817 Eigenvalues --- 0.471601000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.57963513D-05 EMin= 1.54506152D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00763796 RMS(Int)= 0.00007465 Iteration 2 RMS(Cart)= 0.00007362 RMS(Int)= 0.00002315 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002315 Iteration 1 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000697 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000778 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000856 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92098 0.00022 0.00000 -0.00027 -0.00027 1.92071 R2 2.77807 0.00056 0.00000 -0.00182 -0.00182 2.77624 R3 1.91917 0.00026 0.00000 -0.00031 -0.00031 1.91886 R4 1.92098 0.00022 0.00000 -0.00027 -0.00027 1.92071 R5 1.91917 0.00026 0.00000 -0.00031 -0.00031 1.91886 A1 1.83259 -0.00001 0.00000 0.00407 0.00405 1.83663 A2 1.83354 -0.00050 0.00000 0.00931 0.00925 1.84279 A3 1.87471 -0.00000 0.00000 0.00567 0.00565 1.88036 A4 1.83258 -0.00001 0.00000 0.00407 0.00405 1.83663 A5 1.87470 -0.00000 0.00000 0.00567 0.00565 1.88036 A6 1.83354 -0.00050 0.00000 0.00931 0.00925 1.84279 D1 1.86750 0.00147 0.00000 0.00000 0.00000 1.86750 D2 -2.47035 0.00091 0.00000 0.01462 0.01463 -2.45572 D3 -2.47035 0.00091 0.00000 0.01462 0.01463 -2.45572 D4 -0.52502 0.00034 0.00000 0.02923 0.02927 -0.49575 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.015291 0.001800 NO RMS Displacement 0.007658 0.001200 NO Predicted change in Energy=-1.307992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044031 -0.760094 0.048520 2 7 0 0.092080 0.020487 0.685095 3 7 0 1.515266 -0.020489 1.047297 4 1 0 1.939121 0.760094 0.553234 5 1 0 -0.445245 -0.208077 1.515822 6 1 0 1.590097 0.208078 2.033818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016396 0.000000 3 N 1.993985 1.469125 0.000000 4 H 2.549235 1.993983 1.016396 0.000000 5 H 1.618230 1.015415 2.024428 2.747569 0.000000 6 H 2.747569 2.024426 1.015415 1.618230 2.141056 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.6456264 24.4187699 22.9590515 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1036523281 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.23D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000264 -0.005524 -0.001003 Rot= 0.999999 0.000363 0.000000 -0.001427 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908882840 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000482150 -0.001312173 0.001708770 2 7 0.000515197 0.001754324 -0.001706797 3 7 0.000363365 -0.001754387 -0.001745220 4 1 -0.000393205 0.001312030 0.001731532 5 1 -0.000010359 0.000015198 0.000003515 6 1 0.000007152 -0.000014991 0.000008200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754387 RMS 0.001112081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002296016 RMS 0.000790180 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 108 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.33D-05 DEPred=-1.31D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 8.4853D-01 1.1836D-01 Trust test= 1.02D+00 RLast= 3.95D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45293 R2 0.00672 0.31256 R3 0.00397 0.01363 0.44826 R4 0.00740 0.00673 0.00397 0.45293 R5 0.00397 0.01363 0.00273 0.00397 0.44826 A1 -0.00475 0.04776 0.00264 -0.00476 0.00264 A2 0.00494 -0.02532 0.01328 0.00494 0.01329 A3 0.00959 0.05426 0.01086 0.00959 0.01086 A4 -0.00475 0.04776 0.00264 -0.00476 0.00264 A5 0.00959 0.05425 0.01086 0.00959 0.01086 A6 0.00494 -0.02532 0.01329 0.00495 0.01329 D1 -0.01395 -0.04454 -0.00952 -0.01395 -0.00951 D2 -0.00242 -0.00773 -0.00278 -0.00242 -0.00278 D3 -0.00242 -0.00773 -0.00277 -0.00242 -0.00277 D4 0.00912 0.02907 0.00397 0.00912 0.00396 A1 A2 A3 A4 A5 A1 0.16929 A2 -0.01468 0.12883 A3 -0.01404 -0.03949 0.16722 A4 0.00929 -0.01468 -0.01404 0.16929 A5 -0.01404 -0.03950 0.00722 -0.01404 0.16722 A6 -0.01467 -0.03117 -0.03950 -0.01467 -0.03950 D1 -0.00334 -0.01352 -0.01520 -0.00334 -0.01520 D2 0.00020 -0.00454 -0.00190 0.00020 -0.00190 D3 0.00021 -0.00454 -0.00191 0.00021 -0.00191 D4 0.00375 0.00444 0.01139 0.00375 0.01139 A6 D1 D2 D3 D4 A6 0.12883 D1 -0.01352 0.03368 D2 -0.00454 0.00508 0.00317 D3 -0.00454 0.00508 0.00088 0.00318 D4 0.00444 -0.02122 -0.00333 -0.00333 0.01687 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01482 0.06129 0.13581 0.16000 0.16000 Eigenvalues --- 0.20296 0.37338 0.44553 0.44553 0.44816 Eigenvalues --- 0.471801000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.48196066D-02 Quartic linear search produced a step of 0.04285. Iteration 1 RMS(Cart)= 0.00034781 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000106 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92071 0.00000 -0.00001 -0.00002 -0.00003 1.92068 R2 2.77624 -0.00001 -0.00008 -0.00018 -0.00026 2.77599 R3 1.91886 0.00001 -0.00001 -0.00001 -0.00002 1.91883 R4 1.92071 0.00000 -0.00001 -0.00002 -0.00003 1.92068 R5 1.91886 0.00001 -0.00001 -0.00001 -0.00002 1.91883 A1 1.83663 -0.00033 0.00017 0.00009 0.00026 1.83690 A2 1.84279 -0.00087 0.00040 -0.00004 0.00036 1.84315 A3 1.88036 -0.00031 0.00024 0.00008 0.00032 1.88068 A4 1.83663 -0.00033 0.00017 0.00009 0.00026 1.83689 A5 1.88036 -0.00031 0.00024 0.00008 0.00032 1.88068 A6 1.84279 -0.00087 0.00040 -0.00004 0.00036 1.84315 D1 1.86750 0.00230 0.00000 0.00000 0.00000 1.86750 D2 -2.45572 0.00103 0.00063 0.00004 0.00066 -2.45506 D3 -2.45572 0.00103 0.00063 0.00004 0.00066 -2.45505 D4 -0.49575 -0.00024 0.00125 0.00007 0.00133 -0.49442 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000672 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-3.390799D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0164 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4691 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0154 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0164 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0154 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.2314 -DE/DX = -0.0003 ! ! A2 A(1,2,5) 105.5843 -DE/DX = -0.0009 ! ! A3 A(3,2,5) 107.7367 -DE/DX = -0.0003 ! ! A4 A(2,3,4) 105.2312 -DE/DX = -0.0003 ! ! A5 A(2,3,6) 107.7365 -DE/DX = -0.0003 ! ! A6 A(4,3,6) 105.5844 -DE/DX = -0.0009 ! ! D1 D(1,2,3,4) 106.9999 -DE/DX = 0.0023 ! ! D2 D(1,2,3,6) -140.7024 -DE/DX = 0.001 ! ! D3 D(5,2,3,4) -140.7022 -DE/DX = 0.001 ! ! D4 D(5,2,3,6) -28.4045 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00259496 RMS(Int)= 0.00298048 Iteration 2 RMS(Cart)= 0.00001033 RMS(Int)= 0.00298046 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00298046 Iteration 1 RMS(Cart)= 0.00113496 RMS(Int)= 0.00130525 Iteration 2 RMS(Cart)= 0.00049697 RMS(Int)= 0.00145722 Iteration 3 RMS(Cart)= 0.00021781 RMS(Int)= 0.00160366 Iteration 4 RMS(Cart)= 0.00009550 RMS(Int)= 0.00167899 Iteration 5 RMS(Cart)= 0.00004188 RMS(Int)= 0.00171383 Iteration 6 RMS(Cart)= 0.00001837 RMS(Int)= 0.00172943 Iteration 7 RMS(Cart)= 0.00000805 RMS(Int)= 0.00173634 Iteration 8 RMS(Cart)= 0.00000353 RMS(Int)= 0.00173937 Iteration 9 RMS(Cart)= 0.00000155 RMS(Int)= 0.00174071 Iteration 10 RMS(Cart)= 0.00000068 RMS(Int)= 0.00174129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044767 -0.763119 0.052639 2 7 0 0.092781 0.022356 0.682835 3 7 0 1.515731 -0.022357 1.044977 4 1 0 1.937799 0.763119 0.557204 5 1 0 -0.443259 -0.205906 1.514460 6 1 0 1.589003 0.205907 2.031672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016384 0.000000 3 N 1.992139 1.468990 0.000000 4 H 2.552363 1.992136 1.016384 0.000000 5 H 1.614373 1.015402 2.022806 2.743134 0.000000 6 H 2.743135 2.022803 1.015402 1.614373 2.137098 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.5602527 24.4226221 22.9936173 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1142135991 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000736 0.002362 -0.002885 Rot= 1.000000 -0.000155 -0.000000 0.000610 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908944467 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000486773 -0.001130763 0.001162454 2 7 0.000167678 0.000817601 -0.001575378 3 7 0.000605781 -0.000817648 -0.001463596 4 1 -0.000127939 0.001130600 0.001253832 5 1 -0.000232127 0.000369653 0.000272341 6 1 0.000073380 -0.000369442 0.000350346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001575378 RMS 0.000837289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001636524 RMS 0.000625539 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 109 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45293 R2 0.00672 0.31256 R3 0.00397 0.01363 0.44826 R4 0.00740 0.00673 0.00397 0.45293 R5 0.00397 0.01363 0.00273 0.00397 0.44826 A1 -0.00475 0.04776 0.00264 -0.00476 0.00264 A2 0.00494 -0.02532 0.01328 0.00494 0.01329 A3 0.00959 0.05426 0.01086 0.00959 0.01086 A4 -0.00475 0.04776 0.00264 -0.00476 0.00264 A5 0.00959 0.05425 0.01086 0.00959 0.01086 A6 0.00494 -0.02532 0.01329 0.00495 0.01329 D1 -0.01395 -0.04454 -0.00952 -0.01395 -0.00951 D2 -0.00242 -0.00773 -0.00278 -0.00242 -0.00278 D3 -0.00242 -0.00773 -0.00277 -0.00242 -0.00277 D4 0.00912 0.02907 0.00397 0.00912 0.00396 A1 A2 A3 A4 A5 A1 0.16929 A2 -0.01468 0.12883 A3 -0.01404 -0.03949 0.16722 A4 0.00929 -0.01468 -0.01404 0.16929 A5 -0.01404 -0.03950 0.00722 -0.01404 0.16722 A6 -0.01467 -0.03117 -0.03950 -0.01467 -0.03950 D1 -0.00334 -0.01352 -0.01520 -0.00334 -0.01520 D2 0.00020 -0.00454 -0.00190 0.00020 -0.00190 D3 0.00021 -0.00454 -0.00191 0.00021 -0.00191 D4 0.00375 0.00444 0.01139 0.00375 0.01139 A6 D1 D2 D3 D4 A6 0.12883 D1 -0.01352 0.03368 D2 -0.00454 0.00508 0.00317 D3 -0.00454 0.00508 0.00088 0.00318 D4 0.00444 -0.02122 -0.00333 -0.00333 0.01687 ITU= 0 Eigenvalues --- 0.01489 0.06178 0.13564 0.16000 0.16000 Eigenvalues --- 0.20290 0.37331 0.44553 0.44553 0.44818 Eigenvalues --- 0.471831000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.58192231D-05 EMin= 1.48885637D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00778347 RMS(Int)= 0.00007769 Iteration 2 RMS(Cart)= 0.00007655 RMS(Int)= 0.00002439 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002439 Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000728 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000893 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92069 0.00022 0.00000 -0.00028 -0.00028 1.92041 R2 2.77599 0.00057 0.00000 -0.00194 -0.00194 2.77405 R3 1.91883 0.00026 0.00000 -0.00031 -0.00031 1.91852 R4 1.92069 0.00022 0.00000 -0.00028 -0.00028 1.92041 R5 1.91883 0.00026 0.00000 -0.00031 -0.00031 1.91852 A1 1.83425 -0.00004 0.00000 0.00418 0.00415 1.83841 A2 1.83656 -0.00056 0.00000 0.00939 0.00933 1.84589 A3 1.87823 -0.00003 0.00000 0.00580 0.00577 1.88400 A4 1.83425 -0.00004 0.00000 0.00418 0.00415 1.83840 A5 1.87823 -0.00003 0.00000 0.00580 0.00577 1.88400 A6 1.83656 -0.00056 0.00000 0.00939 0.00933 1.84589 D1 1.88495 0.00164 0.00000 0.00000 0.00000 1.88495 D2 -2.44729 0.00097 0.00000 0.01490 0.01492 -2.43237 D3 -2.44729 0.00097 0.00000 0.01490 0.01492 -2.43237 D4 -0.49635 0.00031 0.00000 0.02981 0.02984 -0.46651 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.015579 0.001800 NO RMS Displacement 0.007805 0.001200 NO Predicted change in Energy=-1.311163D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.043650 -0.768204 0.052897 2 7 0 0.093347 0.017895 0.682194 3 7 0 1.515540 -0.017896 1.044143 4 1 0 1.936695 0.768204 0.556897 5 1 0 -0.446744 -0.197662 1.514384 6 1 0 1.592101 0.197663 2.033272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016235 0.000000 3 N 1.994142 1.467965 0.000000 4 H 2.556625 1.994140 1.016235 0.000000 5 H 1.619860 1.015236 2.025833 2.744168 0.000000 6 H 2.744169 2.025831 1.015236 1.619860 2.140658 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.8299187 24.4254979 22.9808342 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1164704169 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.25D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000245 -0.005612 -0.000927 Rot= 0.999999 0.000369 0.000000 -0.001450 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908957842 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000514850 -0.001390027 0.001845056 2 7 0.000548037 0.001862766 -0.001843236 3 7 0.000399757 -0.001862819 -0.001880762 4 1 -0.000429619 0.001389827 0.001866812 5 1 -0.000010888 0.000015510 0.000003601 6 1 0.000007564 -0.000015258 0.000008528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001880762 RMS 0.001191132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002466280 RMS 0.000847661 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 109 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.34D-05 DEPred=-1.31D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 8.4853D-01 1.2057D-01 Trust test= 1.02D+00 RLast= 4.02D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45296 R2 0.00695 0.31352 R3 0.00400 0.01386 0.44828 R4 0.00744 0.00695 0.00400 0.45296 R5 0.00400 0.01386 0.00275 0.00399 0.44827 A1 -0.00477 0.04792 0.00259 -0.00477 0.00259 A2 0.00498 -0.02499 0.01331 0.00498 0.01331 A3 0.00956 0.05437 0.01080 0.00956 0.01080 A4 -0.00477 0.04792 0.00260 -0.00477 0.00260 A5 0.00956 0.05436 0.01080 0.00956 0.01080 A6 0.00498 -0.02499 0.01331 0.00498 0.01332 D1 -0.01407 -0.04535 -0.00960 -0.01406 -0.00959 D2 -0.00247 -0.00795 -0.00283 -0.00247 -0.00283 D3 -0.00247 -0.00795 -0.00283 -0.00247 -0.00283 D4 0.00913 0.02946 0.00394 0.00913 0.00394 A1 A2 A3 A4 A5 A1 0.16916 A2 -0.01474 0.12887 A3 -0.01419 -0.03958 0.16706 A4 0.00916 -0.01474 -0.01419 0.16916 A5 -0.01419 -0.03958 0.00706 -0.01419 0.16706 A6 -0.01473 -0.03114 -0.03958 -0.01473 -0.03959 D1 -0.00325 -0.01364 -0.01505 -0.00325 -0.01505 D2 0.00017 -0.00461 -0.00193 0.00017 -0.00193 D3 0.00018 -0.00462 -0.00193 0.00018 -0.00193 D4 0.00359 0.00441 0.01119 0.00359 0.01119 A6 D1 D2 D3 D4 A6 0.12886 D1 -0.01364 0.03404 D2 -0.00461 0.00526 0.00322 D3 -0.00462 0.00526 0.00092 0.00322 D4 0.00441 -0.02122 -0.00341 -0.00342 0.01669 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01426 0.06082 0.13604 0.16000 0.16000 Eigenvalues --- 0.20300 0.37391 0.44553 0.44553 0.44816 Eigenvalues --- 0.472041000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02345500D-08 EMin= 1.42643325D-02 Quartic linear search produced a step of 0.04457. Iteration 1 RMS(Cart)= 0.00036833 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000116 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92041 0.00000 -0.00001 -0.00002 -0.00003 1.92038 R2 2.77405 -0.00001 -0.00009 -0.00019 -0.00027 2.77378 R3 1.91852 0.00001 -0.00001 -0.00001 -0.00002 1.91849 R4 1.92041 0.00000 -0.00001 -0.00002 -0.00003 1.92038 R5 1.91852 0.00001 -0.00001 -0.00001 -0.00002 1.91849 A1 1.83841 -0.00036 0.00019 0.00010 0.00028 1.83869 A2 1.84589 -0.00092 0.00042 -0.00004 0.00037 1.84627 A3 1.88400 -0.00034 0.00026 0.00009 0.00034 1.88435 A4 1.83840 -0.00036 0.00019 0.00010 0.00028 1.83869 A5 1.88400 -0.00034 0.00026 0.00009 0.00034 1.88434 A6 1.84589 -0.00092 0.00042 -0.00004 0.00037 1.84627 D1 1.88495 0.00247 0.00000 0.00000 0.00000 1.88495 D2 -2.43237 0.00110 0.00067 0.00004 0.00070 -2.43167 D3 -2.43237 0.00110 0.00067 0.00004 0.00071 -2.43166 D4 -0.46651 -0.00026 0.00133 0.00008 0.00141 -0.46510 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000710 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-3.730789D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0162 -DE/DX = 0.0 ! ! R2 R(2,3) 1.468 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0152 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0162 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0152 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.333 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 105.7618 -DE/DX = -0.0009 ! ! A3 A(3,2,5) 107.9455 -DE/DX = -0.0003 ! ! A4 A(2,3,4) 105.3328 -DE/DX = -0.0004 ! ! A5 A(2,3,6) 107.9453 -DE/DX = -0.0003 ! ! A6 A(4,3,6) 105.7618 -DE/DX = -0.0009 ! ! D1 D(1,2,3,4) 107.9999 -DE/DX = 0.0025 ! ! D2 D(1,2,3,6) -139.3647 -DE/DX = 0.0011 ! ! D3 D(5,2,3,4) -139.3645 -DE/DX = 0.0011 ! ! D4 D(5,2,3,6) -26.7291 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00260400 RMS(Int)= 0.00297544 Iteration 2 RMS(Cart)= 0.00001036 RMS(Int)= 0.00297542 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00297542 Iteration 1 RMS(Cart)= 0.00113504 RMS(Int)= 0.00129868 Iteration 2 RMS(Cart)= 0.00049534 RMS(Int)= 0.00144978 Iteration 3 RMS(Cart)= 0.00021637 RMS(Int)= 0.00159484 Iteration 4 RMS(Cart)= 0.00009455 RMS(Int)= 0.00166919 Iteration 5 RMS(Cart)= 0.00004132 RMS(Int)= 0.00170345 Iteration 6 RMS(Cart)= 0.00001806 RMS(Int)= 0.00171874 Iteration 7 RMS(Cart)= 0.00000790 RMS(Int)= 0.00172548 Iteration 8 RMS(Cart)= 0.00000345 RMS(Int)= 0.00172844 Iteration 9 RMS(Cart)= 0.00000151 RMS(Int)= 0.00172973 Iteration 10 RMS(Cart)= 0.00000066 RMS(Int)= 0.00173030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044363 -0.771203 0.057045 2 7 0 0.094050 0.019736 0.679914 3 7 0 1.516012 -0.019738 1.041805 4 1 0 1.935339 0.771203 0.560881 5 1 0 -0.444725 -0.195490 1.513027 6 1 0 1.590976 0.195491 2.031115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016223 0.000000 3 N 1.992291 1.467821 0.000000 4 H 2.559704 1.992288 1.016223 0.000000 5 H 1.616050 1.015223 2.024211 2.739668 0.000000 6 H 2.739669 2.024208 1.015223 1.616050 2.136670 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.7422291 24.4297694 23.0155975 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1271549200 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000742 0.002325 -0.002909 Rot= 1.000000 -0.000153 -0.000000 0.000601 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909024671 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000521590 -0.001214953 0.001303079 2 7 0.000195685 0.000937286 -0.001709412 3 7 0.000645244 -0.000937331 -0.001594687 4 1 -0.000164571 0.001214738 0.001393929 5 1 -0.000232257 0.000366119 0.000264006 6 1 0.000077489 -0.000365859 0.000343084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709412 RMS 0.000915423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001810875 RMS 0.000679180 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 110 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45296 R2 0.00695 0.31352 R3 0.00400 0.01386 0.44828 R4 0.00744 0.00695 0.00400 0.45296 R5 0.00400 0.01386 0.00275 0.00399 0.44827 A1 -0.00477 0.04792 0.00259 -0.00477 0.00259 A2 0.00498 -0.02499 0.01331 0.00498 0.01331 A3 0.00956 0.05437 0.01080 0.00956 0.01080 A4 -0.00477 0.04792 0.00260 -0.00477 0.00260 A5 0.00956 0.05436 0.01080 0.00956 0.01080 A6 0.00498 -0.02499 0.01331 0.00498 0.01332 D1 -0.01407 -0.04535 -0.00960 -0.01406 -0.00959 D2 -0.00247 -0.00795 -0.00283 -0.00247 -0.00283 D3 -0.00247 -0.00795 -0.00283 -0.00247 -0.00283 D4 0.00913 0.02946 0.00394 0.00913 0.00394 A1 A2 A3 A4 A5 A1 0.16916 A2 -0.01474 0.12887 A3 -0.01419 -0.03958 0.16706 A4 0.00916 -0.01474 -0.01419 0.16916 A5 -0.01419 -0.03958 0.00706 -0.01419 0.16706 A6 -0.01473 -0.03114 -0.03958 -0.01473 -0.03959 D1 -0.00325 -0.01364 -0.01505 -0.00325 -0.01505 D2 0.00017 -0.00461 -0.00193 0.00017 -0.00193 D3 0.00018 -0.00462 -0.00193 0.00018 -0.00193 D4 0.00359 0.00441 0.01119 0.00359 0.01119 A6 D1 D2 D3 D4 A6 0.12886 D1 -0.01364 0.03404 D2 -0.00461 0.00526 0.00322 D3 -0.00462 0.00526 0.00092 0.00322 D4 0.00441 -0.02122 -0.00341 -0.00342 0.01669 ITU= 0 Eigenvalues --- 0.01433 0.06132 0.13587 0.16000 0.16000 Eigenvalues --- 0.20294 0.37384 0.44553 0.44553 0.44818 Eigenvalues --- 0.472061000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.58031031D-05 EMin= 1.43320901D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00792922 RMS(Int)= 0.00008080 Iteration 2 RMS(Cart)= 0.00007952 RMS(Int)= 0.00002568 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002568 Iteration 1 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000759 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000931 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92038 0.00022 0.00000 -0.00029 -0.00029 1.92009 R2 2.77378 0.00058 0.00000 -0.00205 -0.00205 2.77173 R3 1.91849 0.00026 0.00000 -0.00032 -0.00032 1.91818 R4 1.92038 0.00022 0.00000 -0.00029 -0.00029 1.92009 R5 1.91849 0.00026 0.00000 -0.00032 -0.00032 1.91818 A1 1.83603 -0.00007 0.00000 0.00429 0.00426 1.84029 A2 1.83972 -0.00063 0.00000 0.00947 0.00940 1.84912 A3 1.88188 -0.00005 0.00000 0.00591 0.00589 1.88777 A4 1.83603 -0.00007 0.00000 0.00429 0.00426 1.84029 A5 1.88188 -0.00005 0.00000 0.00591 0.00589 1.88777 A6 1.83972 -0.00063 0.00000 0.00947 0.00940 1.84912 D1 1.90241 0.00181 0.00000 0.00000 0.00000 1.90241 D2 -2.42393 0.00105 0.00000 0.01519 0.01521 -2.40872 D3 -2.42392 0.00105 0.00000 0.01519 0.01521 -2.40871 D4 -0.46707 0.00028 0.00000 0.03038 0.03042 -0.43665 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.015862 0.001800 NO RMS Displacement 0.007952 0.001200 NO Predicted change in Energy=-1.312548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.043211 -0.776358 0.057395 2 7 0 0.094644 0.015202 0.679348 3 7 0 1.515762 -0.015204 1.041024 4 1 0 1.934158 0.776358 0.560638 5 1 0 -0.448332 -0.187096 1.512769 6 1 0 1.594268 0.187097 2.032612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016069 0.000000 3 N 1.994311 1.466735 0.000000 4 H 2.564014 1.994308 1.016069 0.000000 5 H 1.621563 1.015056 2.027253 2.740631 0.000000 6 H 2.740632 2.027251 1.015055 1.621562 2.140671 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.0227948 24.4327999 23.0043186 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1301148225 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.27D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000224 -0.005698 -0.000847 Rot= 0.999999 0.000375 0.000000 -0.001472 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909038062 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000548159 -0.001468215 0.001986629 2 7 0.000581157 0.001972374 -0.001985036 3 7 0.000438464 -0.001972408 -0.002021150 4 1 -0.000468028 0.001467955 0.002007024 5 1 -0.000011431 0.000015765 0.000003677 6 1 0.000007997 -0.000015470 0.000008856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002021150 RMS 0.001272394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002642339 RMS 0.000906914 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 110 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.34D-05 DEPred=-1.31D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 8.4853D-01 1.2279D-01 Trust test= 1.02D+00 RLast= 4.09D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45300 R2 0.00718 0.31453 R3 0.00402 0.01410 0.44828 R4 0.00747 0.00719 0.00402 0.45300 R5 0.00402 0.01409 0.00276 0.00402 0.44828 A1 -0.00479 0.04807 0.00254 -0.00480 0.00254 A2 0.00501 -0.02466 0.01332 0.00502 0.01332 A3 0.00952 0.05449 0.01074 0.00953 0.01074 A4 -0.00479 0.04807 0.00254 -0.00480 0.00254 A5 0.00953 0.05449 0.01074 0.00953 0.01074 A6 0.00501 -0.02466 0.01332 0.00502 0.01333 D1 -0.01418 -0.04620 -0.00966 -0.01417 -0.00966 D2 -0.00252 -0.00816 -0.00288 -0.00252 -0.00288 D3 -0.00252 -0.00816 -0.00287 -0.00252 -0.00287 D4 0.00914 0.02988 0.00391 0.00914 0.00391 A1 A2 A3 A4 A5 A1 0.16901 A2 -0.01481 0.12889 A3 -0.01434 -0.03966 0.16690 A4 0.00901 -0.01481 -0.01434 0.16901 A5 -0.01434 -0.03966 0.00690 -0.01434 0.16690 A6 -0.01480 -0.03112 -0.03966 -0.01480 -0.03967 D1 -0.00312 -0.01374 -0.01490 -0.00313 -0.01490 D2 0.00014 -0.00468 -0.00195 0.00014 -0.00195 D3 0.00015 -0.00468 -0.00195 0.00015 -0.00195 D4 0.00341 0.00437 0.01100 0.00341 0.01100 A6 D1 D2 D3 D4 A6 0.12888 D1 -0.01374 0.03438 D2 -0.00468 0.00543 0.00327 D3 -0.00468 0.00543 0.00097 0.00327 D4 0.00438 -0.02122 -0.00350 -0.00350 0.01652 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01372 0.06033 0.13628 0.16000 0.16000 Eigenvalues --- 0.20304 0.37447 0.44553 0.44553 0.44816 Eigenvalues --- 0.472271000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13468037D-08 EMin= 1.37177540D-02 Quartic linear search produced a step of 0.04622. Iteration 1 RMS(Cart)= 0.00038880 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92009 0.00000 -0.00001 -0.00002 -0.00003 1.92006 R2 2.77173 -0.00001 -0.00009 -0.00020 -0.00029 2.77144 R3 1.91818 0.00001 -0.00001 -0.00001 -0.00002 1.91815 R4 1.92009 0.00000 -0.00001 -0.00002 -0.00003 1.92006 R5 1.91818 0.00001 -0.00001 -0.00001 -0.00002 1.91815 A1 1.84029 -0.00039 0.00020 0.00011 0.00030 1.84059 A2 1.84912 -0.00098 0.00043 -0.00004 0.00039 1.84951 A3 1.88777 -0.00036 0.00027 0.00009 0.00036 1.88813 A4 1.84029 -0.00039 0.00020 0.00011 0.00030 1.84059 A5 1.88777 -0.00036 0.00027 0.00009 0.00036 1.88813 A6 1.84912 -0.00098 0.00043 -0.00004 0.00039 1.84951 D1 1.90241 0.00264 0.00000 0.00000 -0.00000 1.90241 D2 -2.40872 0.00118 0.00070 0.00004 0.00075 -2.40797 D3 -2.40871 0.00118 0.00070 0.00004 0.00075 -2.40797 D4 -0.43665 -0.00029 0.00141 0.00008 0.00149 -0.43516 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000748 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-4.081394D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4667 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0151 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0151 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.4409 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 105.947 -DE/DX = -0.001 ! ! A3 A(3,2,5) 108.1613 -DE/DX = -0.0004 ! ! A4 A(2,3,4) 105.4406 -DE/DX = -0.0004 ! ! A5 A(2,3,6) 108.1611 -DE/DX = -0.0004 ! ! A6 A(4,3,6) 105.9469 -DE/DX = -0.001 ! ! D1 D(1,2,3,4) 108.9999 -DE/DX = 0.0026 ! ! D2 D(1,2,3,6) -138.0093 -DE/DX = 0.0012 ! ! D3 D(5,2,3,4) -138.009 -DE/DX = 0.0012 ! ! D4 D(5,2,3,6) -25.0182 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00261343 RMS(Int)= 0.00297010 Iteration 2 RMS(Cart)= 0.00001040 RMS(Int)= 0.00297008 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00297008 Iteration 1 RMS(Cart)= 0.00113506 RMS(Int)= 0.00129174 Iteration 2 RMS(Cart)= 0.00049358 RMS(Int)= 0.00144193 Iteration 3 RMS(Cart)= 0.00021483 RMS(Int)= 0.00158553 Iteration 4 RMS(Cart)= 0.00009355 RMS(Int)= 0.00165884 Iteration 5 RMS(Cart)= 0.00004074 RMS(Int)= 0.00169250 Iteration 6 RMS(Cart)= 0.00001775 RMS(Int)= 0.00170746 Iteration 7 RMS(Cart)= 0.00000773 RMS(Int)= 0.00171404 Iteration 8 RMS(Cart)= 0.00000337 RMS(Int)= 0.00171691 Iteration 9 RMS(Cart)= 0.00000147 RMS(Int)= 0.00171816 Iteration 10 RMS(Cart)= 0.00000064 RMS(Int)= 0.00171871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.043900 -0.779330 0.061572 2 7 0 0.095349 0.017016 0.677049 3 7 0 1.516241 -0.017018 1.038667 4 1 0 1.932767 0.779330 0.564636 5 1 0 -0.446280 -0.184923 1.511417 6 1 0 1.593112 0.184924 2.030444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016056 0.000000 3 N 1.992455 1.466581 0.000000 4 H 2.567043 1.992452 1.016056 0.000000 5 H 1.617801 1.015043 2.025630 2.736064 0.000000 6 H 2.736065 2.025627 1.015043 1.617801 2.136656 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.9326793 24.4374969 23.0392820 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1409216237 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.23D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000748 0.002287 -0.002932 Rot= 1.000000 -0.000150 -0.000000 0.000591 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909110236 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000556940 -0.001299526 0.001449316 2 7 0.000223749 0.001058790 -0.001849108 3 7 0.000687369 -0.001058832 -0.001730793 4 1 -0.000203423 0.001299264 0.001539219 5 1 -0.000232313 0.000362178 0.000255623 6 1 0.000081559 -0.000361874 0.000335743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849108 RMS 0.000996619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001991331 RMS 0.000735430 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 111 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45300 R2 0.00718 0.31453 R3 0.00402 0.01410 0.44828 R4 0.00747 0.00719 0.00402 0.45300 R5 0.00402 0.01409 0.00276 0.00402 0.44828 A1 -0.00479 0.04807 0.00254 -0.00480 0.00254 A2 0.00501 -0.02466 0.01332 0.00502 0.01332 A3 0.00952 0.05449 0.01074 0.00953 0.01074 A4 -0.00479 0.04807 0.00254 -0.00480 0.00254 A5 0.00953 0.05449 0.01074 0.00953 0.01074 A6 0.00501 -0.02466 0.01332 0.00502 0.01333 D1 -0.01418 -0.04620 -0.00966 -0.01417 -0.00966 D2 -0.00252 -0.00816 -0.00288 -0.00252 -0.00288 D3 -0.00252 -0.00816 -0.00287 -0.00252 -0.00287 D4 0.00914 0.02988 0.00391 0.00914 0.00391 A1 A2 A3 A4 A5 A1 0.16901 A2 -0.01481 0.12889 A3 -0.01434 -0.03966 0.16690 A4 0.00901 -0.01481 -0.01434 0.16901 A5 -0.01434 -0.03966 0.00690 -0.01434 0.16690 A6 -0.01480 -0.03112 -0.03966 -0.01480 -0.03967 D1 -0.00312 -0.01374 -0.01490 -0.00313 -0.01490 D2 0.00014 -0.00468 -0.00195 0.00014 -0.00195 D3 0.00015 -0.00468 -0.00195 0.00015 -0.00195 D4 0.00341 0.00437 0.01100 0.00341 0.01100 A6 D1 D2 D3 D4 A6 0.12888 D1 -0.01374 0.03438 D2 -0.00468 0.00543 0.00327 D3 -0.00468 0.00543 0.00097 0.00327 D4 0.00438 -0.02122 -0.00350 -0.00350 0.01652 ITU= 0 Eigenvalues --- 0.01378 0.06083 0.13612 0.16000 0.16000 Eigenvalues --- 0.20298 0.37441 0.44553 0.44553 0.44817 Eigenvalues --- 0.472301000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.57408683D-05 EMin= 1.37841970D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00807330 RMS(Int)= 0.00008394 Iteration 2 RMS(Cart)= 0.00008248 RMS(Int)= 0.00002701 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002701 Iteration 1 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000790 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000881 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000968 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92007 0.00022 0.00000 -0.00030 -0.00030 1.91977 R2 2.77144 0.00059 0.00000 -0.00217 -0.00217 2.76927 R3 1.91815 0.00026 0.00000 -0.00032 -0.00032 1.91784 R4 1.92007 0.00022 0.00000 -0.00030 -0.00030 1.91977 R5 1.91815 0.00026 0.00000 -0.00032 -0.00032 1.91784 A1 1.83791 -0.00010 0.00000 0.00440 0.00437 1.84228 A2 1.84302 -0.00070 0.00000 0.00953 0.00946 1.85248 A3 1.88565 -0.00008 0.00000 0.00603 0.00600 1.89165 A4 1.83791 -0.00010 0.00000 0.00440 0.00437 1.84228 A5 1.88565 -0.00008 0.00000 0.00603 0.00600 1.89165 A6 1.84302 -0.00070 0.00000 0.00953 0.00946 1.85248 D1 1.91986 0.00199 0.00000 0.00000 0.00000 1.91986 D2 -2.40025 0.00112 0.00000 0.01548 0.01550 -2.38475 D3 -2.40025 0.00112 0.00000 0.01548 0.01550 -2.38475 D4 -0.43717 0.00025 0.00000 0.03096 0.03100 -0.40618 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.016136 0.001800 NO RMS Displacement 0.008097 0.001200 NO Predicted change in Energy=-1.311776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.042714 -0.784550 0.062018 2 7 0 0.095970 0.012413 0.676562 3 7 0 1.515929 -0.012414 1.037943 4 1 0 1.931512 0.784551 0.564461 5 1 0 -0.450009 -0.176384 1.510969 6 1 0 1.596602 0.176385 2.031833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015897 0.000000 3 N 1.994490 1.465433 0.000000 4 H 2.571399 1.994487 1.015897 0.000000 5 H 1.623334 1.014876 2.028682 2.736954 0.000000 6 H 2.736955 2.028680 1.014875 1.623333 2.141113 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.2241747 24.4406558 23.0295877 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1445976088 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.29D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000203 -0.005780 -0.000761 Rot= 0.999999 0.000380 0.000000 -0.001493 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909123618 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000581813 -0.001545980 0.002132667 2 7 0.000614239 0.002082198 -0.002131392 3 7 0.000479379 -0.002082217 -0.002165523 4 1 -0.000508276 0.001545677 0.002151334 5 1 -0.000011977 0.000015941 0.000003739 6 1 0.000008448 -0.000015619 0.000009175 ------------------------------------------------------------------- Cartesian Forces: Max 0.002165523 RMS 0.001355317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002823144 RMS 0.000967557 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 111 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.34D-05 DEPred=-1.31D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 8.4853D-01 1.2498D-01 Trust test= 1.02D+00 RLast= 4.17D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45303 R2 0.00742 0.31559 R3 0.00404 0.01433 0.44828 R4 0.00751 0.00743 0.00404 0.45303 R5 0.00404 0.01432 0.00275 0.00404 0.44828 A1 -0.00482 0.04821 0.00248 -0.00483 0.00247 A2 0.00504 -0.02434 0.01332 0.00505 0.01333 A3 0.00950 0.05462 0.01068 0.00950 0.01068 A4 -0.00482 0.04821 0.00248 -0.00482 0.00248 A5 0.00950 0.05462 0.01068 0.00950 0.01068 A6 0.00505 -0.02434 0.01333 0.00505 0.01333 D1 -0.01428 -0.04705 -0.00971 -0.01428 -0.00970 D2 -0.00256 -0.00837 -0.00292 -0.00256 -0.00292 D3 -0.00256 -0.00837 -0.00291 -0.00256 -0.00291 D4 0.00916 0.03031 0.00388 0.00916 0.00387 A1 A2 A3 A4 A5 A1 0.16885 A2 -0.01489 0.12890 A3 -0.01450 -0.03974 0.16674 A4 0.00885 -0.01489 -0.01450 0.16885 A5 -0.01450 -0.03974 0.00675 -0.01450 0.16675 A6 -0.01488 -0.03110 -0.03974 -0.01488 -0.03975 D1 -0.00297 -0.01381 -0.01475 -0.00297 -0.01475 D2 0.00012 -0.00474 -0.00196 0.00012 -0.00196 D3 0.00013 -0.00474 -0.00197 0.00013 -0.00197 D4 0.00322 0.00434 0.01082 0.00323 0.01082 A6 D1 D2 D3 D4 A6 0.12889 D1 -0.01382 0.03468 D2 -0.00474 0.00559 0.00331 D3 -0.00474 0.00559 0.00101 0.00331 D4 0.00434 -0.02121 -0.00357 -0.00357 0.01637 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01318 0.05981 0.13654 0.16000 0.16000 Eigenvalues --- 0.20307 0.37506 0.44553 0.44553 0.44814 Eigenvalues --- 0.472511000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24917559D-08 EMin= 1.31832661D-02 Quartic linear search produced a step of 0.04774. Iteration 1 RMS(Cart)= 0.00040864 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91977 0.00000 -0.00001 -0.00002 -0.00003 1.91974 R2 2.76927 -0.00001 -0.00010 -0.00020 -0.00031 2.76896 R3 1.91784 0.00001 -0.00002 -0.00001 -0.00002 1.91781 R4 1.91977 0.00000 -0.00001 -0.00002 -0.00003 1.91974 R5 1.91784 0.00001 -0.00002 -0.00001 -0.00002 1.91781 A1 1.84228 -0.00042 0.00021 0.00011 0.00032 1.84260 A2 1.85248 -0.00104 0.00045 -0.00004 0.00040 1.85289 A3 1.89165 -0.00039 0.00029 0.00009 0.00038 1.89203 A4 1.84228 -0.00042 0.00021 0.00011 0.00032 1.84260 A5 1.89165 -0.00039 0.00029 0.00009 0.00038 1.89203 A6 1.85248 -0.00104 0.00045 -0.00004 0.00040 1.85289 D1 1.91986 0.00282 0.00000 0.00000 -0.00000 1.91986 D2 -2.38475 0.00125 0.00074 0.00004 0.00079 -2.38397 D3 -2.38475 0.00125 0.00074 0.00004 0.00079 -2.38396 D4 -0.40618 -0.00031 0.00148 0.00009 0.00157 -0.40460 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000783 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-4.432034D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0159 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4654 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0149 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0159 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0149 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.555 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 106.1395 -DE/DX = -0.001 ! ! A3 A(3,2,5) 108.3837 -DE/DX = -0.0004 ! ! A4 A(2,3,4) 105.5548 -DE/DX = -0.0004 ! ! A5 A(2,3,6) 108.3836 -DE/DX = -0.0004 ! ! A6 A(4,3,6) 106.1394 -DE/DX = -0.001 ! ! D1 D(1,2,3,4) 109.9999 -DE/DX = 0.0028 ! ! D2 D(1,2,3,6) -136.6362 -DE/DX = 0.0013 ! ! D3 D(5,2,3,4) -136.636 -DE/DX = 0.0013 ! ! D4 D(5,2,3,6) -23.2721 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00262327 RMS(Int)= 0.00296445 Iteration 2 RMS(Cart)= 0.00001043 RMS(Int)= 0.00296443 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00296443 Iteration 1 RMS(Cart)= 0.00113499 RMS(Int)= 0.00128443 Iteration 2 RMS(Cart)= 0.00049168 RMS(Int)= 0.00143365 Iteration 3 RMS(Cart)= 0.00021320 RMS(Int)= 0.00157573 Iteration 4 RMS(Cart)= 0.00009249 RMS(Int)= 0.00164796 Iteration 5 RMS(Cart)= 0.00004013 RMS(Int)= 0.00168098 Iteration 6 RMS(Cart)= 0.00001741 RMS(Int)= 0.00169561 Iteration 7 RMS(Cart)= 0.00000756 RMS(Int)= 0.00170201 Iteration 8 RMS(Cart)= 0.00000328 RMS(Int)= 0.00170480 Iteration 9 RMS(Cart)= 0.00000142 RMS(Int)= 0.00170601 Iteration 10 RMS(Cart)= 0.00000062 RMS(Int)= 0.00170653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.043379 -0.787496 0.066224 2 7 0 0.096677 0.014199 0.674244 3 7 0 1.516415 -0.014201 1.035569 4 1 0 1.930086 0.787496 0.568473 5 1 0 -0.447925 -0.174211 1.509623 6 1 0 1.595414 0.174212 2.029654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015883 0.000000 3 N 1.992630 1.465271 0.000000 4 H 2.574377 1.992627 1.015884 0.000000 5 H 1.619622 1.014863 2.027057 2.732321 0.000000 6 H 2.732322 2.027055 1.014863 1.619621 2.137069 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.1314963 24.4457796 23.0647506 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1555228972 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.26D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000753 0.002248 -0.002955 Rot= 1.000000 -0.000148 -0.000000 0.000581 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909201244 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000592541 -0.001383699 0.001600303 2 7 0.000251566 0.001181115 -0.001993639 3 7 0.000732027 -0.001181155 -0.001871049 4 1 -0.000244335 0.001383408 0.001688821 5 1 -0.000232290 0.000357823 0.000247219 6 1 0.000085573 -0.000357493 0.000328347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001993639 RMS 0.001080203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002176799 RMS 0.000793800 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 112 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45303 R2 0.00742 0.31559 R3 0.00404 0.01433 0.44828 R4 0.00751 0.00743 0.00404 0.45303 R5 0.00404 0.01432 0.00275 0.00404 0.44828 A1 -0.00482 0.04821 0.00248 -0.00483 0.00247 A2 0.00504 -0.02434 0.01332 0.00505 0.01333 A3 0.00950 0.05462 0.01068 0.00950 0.01068 A4 -0.00482 0.04821 0.00248 -0.00482 0.00248 A5 0.00950 0.05462 0.01068 0.00950 0.01068 A6 0.00505 -0.02434 0.01333 0.00505 0.01333 D1 -0.01428 -0.04705 -0.00971 -0.01428 -0.00970 D2 -0.00256 -0.00837 -0.00292 -0.00256 -0.00292 D3 -0.00256 -0.00837 -0.00291 -0.00256 -0.00291 D4 0.00916 0.03031 0.00388 0.00916 0.00387 A1 A2 A3 A4 A5 A1 0.16885 A2 -0.01489 0.12890 A3 -0.01450 -0.03974 0.16674 A4 0.00885 -0.01489 -0.01450 0.16885 A5 -0.01450 -0.03974 0.00675 -0.01450 0.16675 A6 -0.01488 -0.03110 -0.03974 -0.01488 -0.03975 D1 -0.00297 -0.01381 -0.01475 -0.00297 -0.01475 D2 0.00012 -0.00474 -0.00196 0.00012 -0.00196 D3 0.00013 -0.00474 -0.00197 0.00013 -0.00197 D4 0.00322 0.00434 0.01082 0.00323 0.01082 A6 D1 D2 D3 D4 A6 0.12889 D1 -0.01382 0.03468 D2 -0.00474 0.00559 0.00331 D3 -0.00474 0.00559 0.00101 0.00331 D4 0.00434 -0.02121 -0.00357 -0.00357 0.01637 ITU= 0 Eigenvalues --- 0.01325 0.06032 0.13637 0.16000 0.16000 Eigenvalues --- 0.20301 0.37501 0.44553 0.44553 0.44816 Eigenvalues --- 0.472541000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.56247423D-05 EMin= 1.32482857D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00821326 RMS(Int)= 0.00008705 Iteration 2 RMS(Cart)= 0.00008538 RMS(Int)= 0.00002835 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002835 Iteration 1 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000821 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000916 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00001006 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91974 0.00022 0.00000 -0.00031 -0.00031 1.91943 R2 2.76896 0.00059 0.00000 -0.00228 -0.00228 2.76668 R3 1.91781 0.00026 0.00000 -0.00031 -0.00031 1.91750 R4 1.91974 0.00022 0.00000 -0.00031 -0.00031 1.91943 R5 1.91781 0.00026 0.00000 -0.00031 -0.00031 1.91750 A1 1.83991 -0.00013 0.00000 0.00451 0.00448 1.84438 A2 1.84645 -0.00076 0.00000 0.00959 0.00952 1.85596 A3 1.88954 -0.00011 0.00000 0.00613 0.00610 1.89564 A4 1.83991 -0.00013 0.00000 0.00451 0.00448 1.84438 A5 1.88953 -0.00011 0.00000 0.00613 0.00610 1.89564 A6 1.84644 -0.00076 0.00000 0.00959 0.00952 1.85596 D1 1.93731 0.00218 0.00000 0.00000 0.00000 1.93731 D2 -2.37627 0.00120 0.00000 0.01576 0.01578 -2.36049 D3 -2.37627 0.00120 0.00000 0.01576 0.01578 -2.36048 D4 -0.40666 0.00021 0.00000 0.03152 0.03156 -0.37510 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.016395 0.001800 NO RMS Displacement 0.008238 0.001200 NO Predicted change in Energy=-1.308433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.042162 -0.792775 0.066769 2 7 0 0.097326 0.009530 0.673840 3 7 0 1.516039 -0.009532 1.034904 4 1 0 1.928756 0.792776 0.568370 5 1 0 -0.451774 -0.165536 1.508976 6 1 0 1.599104 0.165537 2.030926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015720 0.000000 3 N 1.994679 1.464062 0.000000 4 H 2.578778 1.994677 1.015720 0.000000 5 H 1.625168 1.014697 2.030115 2.733134 0.000000 6 H 2.733135 2.030113 1.014696 1.625167 2.141995 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.4338165 24.4490269 23.0567114 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1599180049 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.32D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000180 -0.005855 -0.000670 Rot= 0.999999 0.000385 0.000000 -0.001513 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909214589 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000615494 -0.001622439 0.002282106 2 7 0.000646907 0.002191112 -0.002281245 3 7 0.000522320 -0.002191127 -0.002312776 4 1 -0.000550134 0.001622125 0.002298664 5 1 -0.000012511 0.000016017 0.000003782 6 1 0.000008913 -0.000015688 0.000009470 ------------------------------------------------------------------- Cartesian Forces: Max 0.002312776 RMS 0.001439215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003007346 RMS 0.001029110 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 112 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.33D-05 DEPred=-1.31D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 8.4853D-01 1.2712D-01 Trust test= 1.02D+00 RLast= 4.24D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45307 R2 0.00767 0.31670 R3 0.00406 0.01455 0.44827 R4 0.00754 0.00767 0.00406 0.45307 R5 0.00406 0.01455 0.00274 0.00405 0.44827 A1 -0.00485 0.04834 0.00240 -0.00486 0.00239 A2 0.00507 -0.02402 0.01331 0.00508 0.01332 A3 0.00947 0.05476 0.01061 0.00947 0.01061 A4 -0.00485 0.04834 0.00240 -0.00486 0.00240 A5 0.00947 0.05476 0.01061 0.00947 0.01061 A6 0.00507 -0.02402 0.01332 0.00508 0.01332 D1 -0.01438 -0.04792 -0.00973 -0.01438 -0.00972 D2 -0.00260 -0.00858 -0.00295 -0.00260 -0.00295 D3 -0.00260 -0.00858 -0.00295 -0.00260 -0.00295 D4 0.00918 0.03075 0.00383 0.00918 0.00383 A1 A2 A3 A4 A5 A1 0.16866 A2 -0.01499 0.12890 A3 -0.01466 -0.03982 0.16659 A4 0.00866 -0.01499 -0.01467 0.16866 A5 -0.01467 -0.03982 0.00660 -0.01467 0.16660 A6 -0.01498 -0.03110 -0.03983 -0.01498 -0.03983 D1 -0.00278 -0.01387 -0.01460 -0.00278 -0.01460 D2 0.00011 -0.00479 -0.00197 0.00012 -0.00197 D3 0.00012 -0.00479 -0.00198 0.00012 -0.00198 D4 0.00302 0.00429 0.01064 0.00302 0.01065 A6 D1 D2 D3 D4 A6 0.12889 D1 -0.01387 0.03494 D2 -0.00479 0.00572 0.00335 D3 -0.00479 0.00573 0.00105 0.00335 D4 0.00430 -0.02119 -0.00363 -0.00363 0.01623 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01266 0.05926 0.13680 0.16000 0.16000 Eigenvalues --- 0.20311 0.37568 0.44553 0.44553 0.44812 Eigenvalues --- 0.472741000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.36309111D-08 EMin= 1.26646826D-02 Quartic linear search produced a step of 0.04906. Iteration 1 RMS(Cart)= 0.00042704 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000150 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91943 0.00000 -0.00002 -0.00002 -0.00003 1.91940 R2 2.76668 -0.00001 -0.00011 -0.00021 -0.00032 2.76635 R3 1.91750 0.00001 -0.00002 -0.00001 -0.00002 1.91748 R4 1.91943 0.00000 -0.00002 -0.00002 -0.00003 1.91940 R5 1.91750 0.00001 -0.00002 -0.00001 -0.00002 1.91748 A1 1.84438 -0.00045 0.00022 0.00012 0.00034 1.84473 A2 1.85596 -0.00110 0.00047 -0.00005 0.00041 1.85638 A3 1.89564 -0.00042 0.00030 0.00009 0.00039 1.89603 A4 1.84438 -0.00045 0.00022 0.00012 0.00034 1.84472 A5 1.89564 -0.00042 0.00030 0.00009 0.00039 1.89603 A6 1.85596 -0.00110 0.00047 -0.00005 0.00042 1.85638 D1 1.93731 0.00301 0.00000 0.00000 -0.00000 1.93731 D2 -2.36049 0.00133 0.00077 0.00005 0.00082 -2.35967 D3 -2.36048 0.00133 0.00077 0.00005 0.00082 -2.35966 D4 -0.37510 -0.00034 0.00155 0.00009 0.00165 -0.37346 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-4.767760D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0157 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4641 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0147 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0157 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0147 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.6755 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 106.3388 -DE/DX = -0.0011 ! ! A3 A(3,2,5) 108.6123 -DE/DX = -0.0004 ! ! A4 A(2,3,4) 105.6753 -DE/DX = -0.0004 ! ! A5 A(2,3,6) 108.6121 -DE/DX = -0.0004 ! ! A6 A(4,3,6) 106.3387 -DE/DX = -0.0011 ! ! D1 D(1,2,3,4) 110.9999 -DE/DX = 0.003 ! ! D2 D(1,2,3,6) -135.246 -DE/DX = 0.0013 ! ! D3 D(5,2,3,4) -135.2458 -DE/DX = 0.0013 ! ! D4 D(5,2,3,6) -21.4918 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00263350 RMS(Int)= 0.00295850 Iteration 2 RMS(Cart)= 0.00001046 RMS(Int)= 0.00295848 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00295848 Iteration 1 RMS(Cart)= 0.00113483 RMS(Int)= 0.00127676 Iteration 2 RMS(Cart)= 0.00048965 RMS(Int)= 0.00142495 Iteration 3 RMS(Cart)= 0.00021148 RMS(Int)= 0.00156544 Iteration 4 RMS(Cart)= 0.00009138 RMS(Int)= 0.00163654 Iteration 5 RMS(Cart)= 0.00003949 RMS(Int)= 0.00166891 Iteration 6 RMS(Cart)= 0.00001707 RMS(Int)= 0.00168319 Iteration 7 RMS(Cart)= 0.00000738 RMS(Int)= 0.00168941 Iteration 8 RMS(Cart)= 0.00000319 RMS(Int)= 0.00169211 Iteration 9 RMS(Cart)= 0.00000138 RMS(Int)= 0.00169328 Iteration 10 RMS(Cart)= 0.00000060 RMS(Int)= 0.00169379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.042803 -0.795693 0.071002 2 7 0 0.098035 0.011290 0.671504 3 7 0 1.516533 -0.011291 1.032513 4 1 0 1.927295 0.795693 0.572395 5 1 0 -0.449656 -0.163365 1.507635 6 1 0 1.597885 0.163366 2.028736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015705 0.000000 3 N 1.992816 1.463890 0.000000 4 H 2.581703 1.992814 1.015706 0.000000 5 H 1.621506 1.014685 2.028489 2.728436 0.000000 6 H 2.728437 2.028487 1.014684 1.621505 2.137925 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.3384024 24.4545727 23.0920686 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1709542246 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.28D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000759 0.002211 -0.002978 Rot= 1.000000 -0.000145 -0.000000 0.000571 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909297727 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000628061 -0.001466555 0.001754916 2 7 0.000278790 0.001303060 -0.002141922 3 7 0.000779007 -0.001303100 -0.002014342 4 1 -0.000287066 0.001466266 0.001841595 5 1 -0.000232182 0.000353056 0.000238831 6 1 0.000089512 -0.000352727 0.000320922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002141922 RMS 0.001165376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002365870 RMS 0.000853708 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 113 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45307 R2 0.00767 0.31670 R3 0.00406 0.01455 0.44827 R4 0.00754 0.00767 0.00406 0.45307 R5 0.00406 0.01455 0.00274 0.00405 0.44827 A1 -0.00485 0.04834 0.00240 -0.00486 0.00239 A2 0.00507 -0.02402 0.01331 0.00508 0.01332 A3 0.00947 0.05476 0.01061 0.00947 0.01061 A4 -0.00485 0.04834 0.00240 -0.00486 0.00240 A5 0.00947 0.05476 0.01061 0.00947 0.01061 A6 0.00507 -0.02402 0.01332 0.00508 0.01332 D1 -0.01438 -0.04792 -0.00973 -0.01438 -0.00972 D2 -0.00260 -0.00858 -0.00295 -0.00260 -0.00295 D3 -0.00260 -0.00858 -0.00295 -0.00260 -0.00295 D4 0.00918 0.03075 0.00383 0.00918 0.00383 A1 A2 A3 A4 A5 A1 0.16866 A2 -0.01499 0.12890 A3 -0.01466 -0.03982 0.16659 A4 0.00866 -0.01499 -0.01467 0.16866 A5 -0.01467 -0.03982 0.00660 -0.01467 0.16660 A6 -0.01498 -0.03110 -0.03983 -0.01498 -0.03983 D1 -0.00278 -0.01387 -0.01460 -0.00278 -0.01460 D2 0.00011 -0.00479 -0.00197 0.00012 -0.00197 D3 0.00012 -0.00479 -0.00198 0.00012 -0.00198 D4 0.00302 0.00429 0.01064 0.00302 0.01065 A6 D1 D2 D3 D4 A6 0.12889 D1 -0.01387 0.03494 D2 -0.00479 0.00572 0.00335 D3 -0.00479 0.00573 0.00105 0.00335 D4 0.00430 -0.02119 -0.00363 -0.00363 0.01623 ITU= 0 Eigenvalues --- 0.01273 0.05978 0.13664 0.16000 0.16000 Eigenvalues --- 0.20304 0.37563 0.44553 0.44553 0.44814 Eigenvalues --- 0.472771000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.54464070D-05 EMin= 1.27281806D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00834604 RMS(Int)= 0.00009006 Iteration 2 RMS(Cart)= 0.00008814 RMS(Int)= 0.00002968 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002968 Iteration 1 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000851 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000949 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00001042 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00001088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91941 0.00021 0.00000 -0.00032 -0.00032 1.91909 R2 2.76635 0.00060 0.00000 -0.00240 -0.00240 2.76395 R3 1.91748 0.00026 0.00000 -0.00031 -0.00031 1.91717 R4 1.91941 0.00021 0.00000 -0.00032 -0.00032 1.91909 R5 1.91748 0.00026 0.00000 -0.00031 -0.00031 1.91716 A1 1.84201 -0.00016 0.00000 0.00461 0.00458 1.84659 A2 1.84999 -0.00083 0.00000 0.00963 0.00955 1.85954 A3 1.89353 -0.00015 0.00000 0.00623 0.00620 1.89972 A4 1.84201 -0.00016 0.00000 0.00461 0.00458 1.84659 A5 1.89353 -0.00015 0.00000 0.00623 0.00620 1.89972 A6 1.84999 -0.00083 0.00000 0.00963 0.00955 1.85954 D1 1.95477 0.00237 0.00000 0.00000 0.00000 1.95477 D2 -2.35199 0.00127 0.00000 0.01603 0.01605 -2.33594 D3 -2.35199 0.00127 0.00000 0.01603 0.01605 -2.33594 D4 -0.37556 0.00018 0.00000 0.03206 0.03210 -0.34346 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.016632 0.001800 NO RMS Displacement 0.008372 0.001200 NO Predicted change in Energy=-1.302063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.041558 -0.801024 0.071650 2 7 0 0.098710 0.006562 0.671188 3 7 0 1.516090 -0.006564 1.031913 4 1 0 1.925892 0.801024 0.572368 5 1 0 -0.453622 -0.154564 1.506783 6 1 0 1.601776 0.154565 2.029884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015538 0.000000 3 N 1.994878 1.462622 0.000000 4 H 2.586143 1.994876 1.015538 0.000000 5 H 1.627057 1.014520 2.031545 2.729170 0.000000 6 H 2.729171 2.031543 1.014520 1.627057 2.143328 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.6512698 24.4578521 23.0857397 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1760584684 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.35D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000156 -0.005922 -0.000575 Rot= 0.999999 0.000389 0.000000 -0.001530 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909311000 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000648833 -0.001696586 0.002433606 2 7 0.000678735 0.002297802 -0.002433258 3 7 0.000567023 -0.002297823 -0.002461535 4 1 -0.000593290 0.001696296 0.002447662 5 1 -0.000013014 0.000015971 0.000003803 6 1 0.000009379 -0.000015660 0.000009724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002461535 RMS 0.001523248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003193254 RMS 0.001090981 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 113 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.33D-05 DEPred=-1.30D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 8.4853D-01 1.2914D-01 Trust test= 1.02D+00 RLast= 4.30D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45310 R2 0.00792 0.31784 R3 0.00407 0.01477 0.44825 R4 0.00758 0.00792 0.00407 0.45310 R5 0.00407 0.01476 0.00272 0.00407 0.44825 A1 -0.00490 0.04845 0.00230 -0.00490 0.00230 A2 0.00510 -0.02372 0.01330 0.00510 0.01330 A3 0.00945 0.05491 0.01054 0.00945 0.01054 A4 -0.00489 0.04845 0.00230 -0.00490 0.00230 A5 0.00945 0.05491 0.01054 0.00945 0.01054 A6 0.00510 -0.02372 0.01330 0.00510 0.01331 D1 -0.01448 -0.04877 -0.00972 -0.01448 -0.00972 D2 -0.00264 -0.00878 -0.00297 -0.00264 -0.00297 D3 -0.00264 -0.00878 -0.00297 -0.00264 -0.00297 D4 0.00920 0.03120 0.00378 0.00920 0.00378 A1 A2 A3 A4 A5 A1 0.16846 A2 -0.01510 0.12889 A3 -0.01484 -0.03990 0.16645 A4 0.00845 -0.01510 -0.01484 0.16845 A5 -0.01484 -0.03991 0.00645 -0.01484 0.16646 A6 -0.01509 -0.03112 -0.03991 -0.01509 -0.03991 D1 -0.00256 -0.01389 -0.01444 -0.00256 -0.01444 D2 0.00012 -0.00482 -0.00198 0.00012 -0.00198 D3 0.00013 -0.00482 -0.00198 0.00013 -0.00198 D4 0.00281 0.00425 0.01048 0.00281 0.01048 A6 D1 D2 D3 D4 A6 0.12888 D1 -0.01389 0.03514 D2 -0.00482 0.00584 0.00338 D3 -0.00482 0.00584 0.00108 0.00338 D4 0.00425 -0.02116 -0.00368 -0.00368 0.01610 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01217 0.05869 0.13707 0.16000 0.16000 Eigenvalues --- 0.20314 0.37632 0.44553 0.44553 0.44810 Eigenvalues --- 0.472971000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.47117176D-08 EMin= 1.21662435D-02 Quartic linear search produced a step of 0.05010. Iteration 1 RMS(Cart)= 0.00044296 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000160 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91909 0.00000 -0.00002 -0.00002 -0.00003 1.91906 R2 2.76395 -0.00001 -0.00012 -0.00022 -0.00034 2.76361 R3 1.91717 0.00001 -0.00002 -0.00001 -0.00002 1.91714 R4 1.91909 0.00000 -0.00002 -0.00002 -0.00003 1.91906 R5 1.91716 0.00001 -0.00002 -0.00001 -0.00002 1.91714 A1 1.84659 -0.00048 0.00023 0.00013 0.00036 1.84695 A2 1.85954 -0.00116 0.00048 -0.00005 0.00042 1.85997 A3 1.89972 -0.00045 0.00031 0.00010 0.00040 1.90013 A4 1.84659 -0.00048 0.00023 0.00013 0.00036 1.84695 A5 1.89972 -0.00045 0.00031 0.00010 0.00040 1.90013 A6 1.85954 -0.00116 0.00048 -0.00005 0.00042 1.85996 D1 1.95477 0.00319 0.00000 0.00000 -0.00000 1.95477 D2 -2.33594 0.00141 0.00080 0.00005 0.00086 -2.33509 D3 -2.33594 0.00141 0.00080 0.00005 0.00085 -2.33508 D4 -0.34346 -0.00037 0.00161 0.00010 0.00171 -0.34175 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000842 0.001800 YES RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-5.068840D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0155 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4626 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0145 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0155 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0145 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.802 -DE/DX = -0.0005 ! ! A2 A(1,2,5) 106.5439 -DE/DX = -0.0012 ! ! A3 A(3,2,5) 108.8462 -DE/DX = -0.0004 ! ! A4 A(2,3,4) 105.8018 -DE/DX = -0.0005 ! ! A5 A(2,3,6) 108.8461 -DE/DX = -0.0004 ! ! A6 A(4,3,6) 106.5439 -DE/DX = -0.0012 ! ! D1 D(1,2,3,4) 111.9999 -DE/DX = 0.0032 ! ! D2 D(1,2,3,6) -133.8396 -DE/DX = 0.0014 ! ! D3 D(5,2,3,4) -133.8394 -DE/DX = 0.0014 ! ! D4 D(5,2,3,6) -19.6789 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00264411 RMS(Int)= 0.00295225 Iteration 2 RMS(Cart)= 0.00001049 RMS(Int)= 0.00295223 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00295223 Iteration 1 RMS(Cart)= 0.00113458 RMS(Int)= 0.00126873 Iteration 2 RMS(Cart)= 0.00048749 RMS(Int)= 0.00141585 Iteration 3 RMS(Cart)= 0.00020967 RMS(Int)= 0.00155468 Iteration 4 RMS(Cart)= 0.00009022 RMS(Int)= 0.00162462 Iteration 5 RMS(Cart)= 0.00003883 RMS(Int)= 0.00165632 Iteration 6 RMS(Cart)= 0.00001671 RMS(Int)= 0.00167024 Iteration 7 RMS(Cart)= 0.00000719 RMS(Int)= 0.00167628 Iteration 8 RMS(Cart)= 0.00000310 RMS(Int)= 0.00167888 Iteration 9 RMS(Cart)= 0.00000133 RMS(Int)= 0.00168001 Iteration 10 RMS(Cart)= 0.00000057 RMS(Int)= 0.00168049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.042174 -0.803911 0.075910 2 7 0 0.099420 0.008296 0.668833 3 7 0 1.516592 -0.008297 1.029505 4 1 0 1.924397 0.803912 0.576405 5 1 0 -0.451470 -0.152398 1.505449 6 1 0 1.600523 0.152399 2.027684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015523 0.000000 3 N 1.993012 1.462442 0.000000 4 H 2.589013 1.993010 1.015523 0.000000 5 H 1.623445 1.014509 2.029916 2.724408 0.000000 6 H 2.724409 2.029914 1.014509 1.623445 2.139231 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.5529001 24.4638079 23.1212804 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1871933225 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.31D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000765 0.002174 -0.002999 Rot= 1.000000 -0.000143 -0.000000 0.000562 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909399652 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000663111 -0.001547050 0.001911744 2 7 0.000305030 0.001423212 -0.002292583 3 7 0.000827994 -0.001423254 -0.002159275 4 1 -0.000331282 0.001546794 0.001996112 5 1 -0.000231987 0.000347891 0.000230500 6 1 0.000093356 -0.000347592 0.000313502 ------------------------------------------------------------------- Cartesian Forces: Max 0.002292583 RMS 0.001251191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002556776 RMS 0.000914468 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 114 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45310 R2 0.00792 0.31784 R3 0.00407 0.01477 0.44825 R4 0.00758 0.00792 0.00407 0.45310 R5 0.00407 0.01476 0.00272 0.00407 0.44825 A1 -0.00490 0.04845 0.00230 -0.00490 0.00230 A2 0.00510 -0.02372 0.01330 0.00510 0.01330 A3 0.00945 0.05491 0.01054 0.00945 0.01054 A4 -0.00489 0.04845 0.00230 -0.00490 0.00230 A5 0.00945 0.05491 0.01054 0.00945 0.01054 A6 0.00510 -0.02372 0.01330 0.00510 0.01331 D1 -0.01448 -0.04877 -0.00972 -0.01448 -0.00972 D2 -0.00264 -0.00878 -0.00297 -0.00264 -0.00297 D3 -0.00264 -0.00878 -0.00297 -0.00264 -0.00297 D4 0.00920 0.03120 0.00378 0.00920 0.00378 A1 A2 A3 A4 A5 A1 0.16846 A2 -0.01510 0.12889 A3 -0.01484 -0.03990 0.16645 A4 0.00845 -0.01510 -0.01484 0.16845 A5 -0.01484 -0.03991 0.00645 -0.01484 0.16646 A6 -0.01509 -0.03112 -0.03991 -0.01509 -0.03991 D1 -0.00256 -0.01389 -0.01444 -0.00256 -0.01444 D2 0.00012 -0.00482 -0.00198 0.00012 -0.00198 D3 0.00013 -0.00482 -0.00198 0.00013 -0.00198 D4 0.00281 0.00425 0.01048 0.00281 0.01048 A6 D1 D2 D3 D4 A6 0.12888 D1 -0.01389 0.03514 D2 -0.00482 0.00584 0.00338 D3 -0.00482 0.00584 0.00108 0.00338 D4 0.00425 -0.02116 -0.00368 -0.00368 0.01610 ITU= 0 Eigenvalues --- 0.01223 0.05921 0.13691 0.16000 0.16000 Eigenvalues --- 0.20307 0.37628 0.44553 0.44553 0.44811 Eigenvalues --- 0.473001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.51972345D-05 EMin= 1.22281375D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00846789 RMS(Int)= 0.00009287 Iteration 2 RMS(Cart)= 0.00009067 RMS(Int)= 0.00003096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003096 Iteration 1 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000878 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000980 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00001075 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91906 0.00021 0.00000 -0.00032 -0.00032 1.91874 R2 2.76362 0.00061 0.00000 -0.00250 -0.00250 2.76111 R3 1.91714 0.00026 0.00000 -0.00030 -0.00030 1.91684 R4 1.91906 0.00021 0.00000 -0.00032 -0.00032 1.91874 R5 1.91714 0.00026 0.00000 -0.00030 -0.00030 1.91684 A1 1.84422 -0.00019 0.00000 0.00471 0.00468 1.84890 A2 1.85364 -0.00090 0.00000 0.00965 0.00957 1.86321 A3 1.89761 -0.00018 0.00000 0.00631 0.00628 1.90389 A4 1.84422 -0.00019 0.00000 0.00471 0.00468 1.84890 A5 1.89761 -0.00018 0.00000 0.00631 0.00628 1.90388 A6 1.85364 -0.00090 0.00000 0.00965 0.00957 1.86321 D1 1.97222 0.00256 0.00000 0.00000 -0.00000 1.97222 D2 -2.32744 0.00135 0.00000 0.01628 0.01630 -2.31114 D3 -2.32743 0.00135 0.00000 0.01628 0.01630 -2.31113 D4 -0.34391 0.00014 0.00000 0.03256 0.03260 -0.31130 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.016840 0.001800 NO RMS Displacement 0.008495 0.001200 NO Predicted change in Energy=-1.292174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.040906 -0.809284 0.076661 2 7 0 0.100121 0.003519 0.668609 3 7 0 1.516084 -0.003520 1.028973 4 1 0 1.922924 0.809285 0.576457 5 1 0 -0.455548 -0.143487 1.504386 6 1 0 1.604613 0.143488 2.028700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015352 0.000000 3 N 1.995087 1.461117 0.000000 4 H 2.593490 1.995085 1.015352 0.000000 5 H 1.628992 1.014348 2.032964 2.725061 0.000000 6 H 2.725062 2.032962 1.014348 1.628992 2.145116 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.8758208 24.4670439 23.1166952 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1929802169 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.38D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000130 -0.005978 -0.000474 Rot= 0.999999 0.000393 -0.000000 -0.001545 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909412814 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000681406 -0.001767288 0.002585529 2 7 0.000709254 0.002400759 -0.002585794 3 7 0.000613123 -0.002400791 -0.002610136 4 1 -0.000637334 0.001767052 0.002596678 5 1 -0.000013469 0.000015780 0.000003802 6 1 0.000009832 -0.000015512 0.000009922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002610136 RMS 0.001606418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003378809 RMS 0.001152456 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 114 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.32D-05 DEPred=-1.29D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 8.4853D-01 1.3100D-01 Trust test= 1.02D+00 RLast= 4.37D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45314 R2 0.00817 0.31901 R3 0.00408 0.01497 0.44822 R4 0.00761 0.00818 0.00408 0.45314 R5 0.00408 0.01497 0.00269 0.00407 0.44821 A1 -0.00494 0.04854 0.00219 -0.00495 0.00219 A2 0.00511 -0.02344 0.01327 0.00512 0.01327 A3 0.00942 0.05506 0.01046 0.00943 0.01046 A4 -0.00494 0.04854 0.00219 -0.00495 0.00219 A5 0.00942 0.05506 0.01046 0.00943 0.01046 A6 0.00512 -0.02344 0.01327 0.00512 0.01328 D1 -0.01456 -0.04960 -0.00969 -0.01456 -0.00969 D2 -0.00267 -0.00897 -0.00299 -0.00267 -0.00299 D3 -0.00267 -0.00897 -0.00298 -0.00267 -0.00298 D4 0.00922 0.03166 0.00372 0.00922 0.00371 A1 A2 A3 A4 A5 A1 0.16823 A2 -0.01522 0.12887 A3 -0.01502 -0.03999 0.16631 A4 0.00823 -0.01523 -0.01502 0.16823 A5 -0.01502 -0.03999 0.00632 -0.01503 0.16632 A6 -0.01521 -0.03114 -0.03999 -0.01522 -0.04000 D1 -0.00229 -0.01388 -0.01427 -0.00229 -0.01428 D2 0.00014 -0.00485 -0.00197 0.00014 -0.00197 D3 0.00015 -0.00485 -0.00198 0.00015 -0.00198 D4 0.00258 0.00419 0.01032 0.00258 0.01032 A6 D1 D2 D3 D4 A6 0.12885 D1 -0.01388 0.03526 D2 -0.00485 0.00592 0.00340 D3 -0.00485 0.00592 0.00110 0.00340 D4 0.00419 -0.02111 -0.00371 -0.00371 0.01599 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01169 0.05809 0.13735 0.16000 0.16000 Eigenvalues --- 0.20317 0.37697 0.44553 0.44553 0.44806 Eigenvalues --- 0.473181000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.56675597D-08 EMin= 1.16926052D-02 Quartic linear search produced a step of 0.05074. Iteration 1 RMS(Cart)= 0.00045513 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000170 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91874 0.00000 -0.00002 -0.00002 -0.00003 1.91870 R2 2.76111 -0.00001 -0.00013 -0.00022 -0.00035 2.76076 R3 1.91684 0.00001 -0.00002 -0.00000 -0.00002 1.91682 R4 1.91874 0.00000 -0.00002 -0.00002 -0.00003 1.91871 R5 1.91684 0.00001 -0.00002 -0.00000 -0.00002 1.91682 A1 1.84890 -0.00051 0.00024 0.00014 0.00037 1.84927 A2 1.86321 -0.00122 0.00049 -0.00006 0.00043 1.86363 A3 1.90389 -0.00048 0.00032 0.00010 0.00041 1.90430 A4 1.84890 -0.00051 0.00024 0.00014 0.00037 1.84927 A5 1.90388 -0.00048 0.00032 0.00010 0.00041 1.90430 A6 1.86321 -0.00122 0.00049 -0.00006 0.00043 1.86363 D1 1.97222 0.00338 -0.00000 0.00000 -0.00000 1.97222 D2 -2.31114 0.00149 0.00083 0.00005 0.00088 -2.31026 D3 -2.31113 0.00149 0.00083 0.00005 0.00088 -2.31025 D4 -0.31130 -0.00041 0.00165 0.00010 0.00176 -0.30954 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000861 0.001800 YES RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-5.310943D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0154 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0143 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0154 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0143 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.9342 -DE/DX = -0.0005 ! ! A2 A(1,2,5) 106.7539 -DE/DX = -0.0012 ! ! A3 A(3,2,5) 109.0846 -DE/DX = -0.0005 ! ! A4 A(2,3,4) 105.9341 -DE/DX = -0.0005 ! ! A5 A(2,3,6) 109.0845 -DE/DX = -0.0005 ! ! A6 A(4,3,6) 106.7539 -DE/DX = -0.0012 ! ! D1 D(1,2,3,4) 112.9999 -DE/DX = 0.0034 ! ! D2 D(1,2,3,6) -132.4183 -DE/DX = 0.0015 ! ! D3 D(5,2,3,4) -132.4182 -DE/DX = 0.0015 ! ! D4 D(5,2,3,6) -17.8364 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00265508 RMS(Int)= 0.00294572 Iteration 2 RMS(Cart)= 0.00001052 RMS(Int)= 0.00294570 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00294570 Iteration 1 RMS(Cart)= 0.00113424 RMS(Int)= 0.00126038 Iteration 2 RMS(Cart)= 0.00048520 RMS(Int)= 0.00140639 Iteration 3 RMS(Cart)= 0.00020777 RMS(Int)= 0.00154349 Iteration 4 RMS(Cart)= 0.00008901 RMS(Int)= 0.00161222 Iteration 5 RMS(Cart)= 0.00003814 RMS(Int)= 0.00164323 Iteration 6 RMS(Cart)= 0.00001634 RMS(Int)= 0.00165678 Iteration 7 RMS(Cart)= 0.00000700 RMS(Int)= 0.00166264 Iteration 8 RMS(Cart)= 0.00000300 RMS(Int)= 0.00166516 Iteration 9 RMS(Cart)= 0.00000129 RMS(Int)= 0.00166624 Iteration 10 RMS(Cart)= 0.00000055 RMS(Int)= 0.00166670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.041497 -0.812139 0.080947 2 7 0 0.100831 0.005228 0.666236 3 7 0 1.516594 -0.005229 1.026549 4 1 0 1.921395 0.812140 0.580505 5 1 0 -0.453361 -0.141331 1.503059 6 1 0 1.603327 0.141332 2.026488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015337 0.000000 3 N 1.993218 1.460931 0.000000 4 H 2.596302 1.993216 1.015337 0.000000 5 H 1.625429 1.014338 2.031332 2.720235 0.000000 6 H 2.720236 2.031330 1.014338 1.625429 2.140990 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.7742167 24.4733892 23.1524005 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2041956315 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.34D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000770 0.002140 -0.003021 Rot= 1.000000 -0.000141 -0.000000 0.000553 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909506914 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000697254 -0.001624011 0.002069060 2 7 0.000329858 0.001539934 -0.002443935 3 7 0.000878557 -0.001539978 -0.002304155 4 1 -0.000376540 0.001623812 0.002150633 5 1 -0.000231704 0.000342355 0.000222275 6 1 0.000097084 -0.000342112 0.000306121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443935 RMS 0.001336546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002747360 RMS 0.000975278 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 115 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45314 R2 0.00817 0.31901 R3 0.00408 0.01497 0.44822 R4 0.00761 0.00818 0.00408 0.45314 R5 0.00408 0.01497 0.00269 0.00407 0.44821 A1 -0.00494 0.04854 0.00219 -0.00495 0.00219 A2 0.00511 -0.02344 0.01327 0.00512 0.01327 A3 0.00942 0.05506 0.01046 0.00943 0.01046 A4 -0.00494 0.04854 0.00219 -0.00495 0.00219 A5 0.00942 0.05506 0.01046 0.00943 0.01046 A6 0.00512 -0.02344 0.01327 0.00512 0.01328 D1 -0.01456 -0.04960 -0.00969 -0.01456 -0.00969 D2 -0.00267 -0.00897 -0.00299 -0.00267 -0.00299 D3 -0.00267 -0.00897 -0.00298 -0.00267 -0.00298 D4 0.00922 0.03166 0.00372 0.00922 0.00371 A1 A2 A3 A4 A5 A1 0.16823 A2 -0.01522 0.12887 A3 -0.01502 -0.03999 0.16631 A4 0.00823 -0.01523 -0.01502 0.16823 A5 -0.01502 -0.03999 0.00632 -0.01503 0.16632 A6 -0.01521 -0.03114 -0.03999 -0.01522 -0.04000 D1 -0.00229 -0.01388 -0.01427 -0.00229 -0.01428 D2 0.00014 -0.00485 -0.00197 0.00014 -0.00197 D3 0.00015 -0.00485 -0.00198 0.00015 -0.00198 D4 0.00258 0.00419 0.01032 0.00258 0.01032 A6 D1 D2 D3 D4 A6 0.12885 D1 -0.01388 0.03526 D2 -0.00485 0.00592 0.00340 D3 -0.00485 0.00592 0.00110 0.00340 D4 0.00419 -0.02111 -0.00371 -0.00371 0.01599 ITU= 0 Eigenvalues --- 0.01175 0.05862 0.13719 0.16000 0.16000 Eigenvalues --- 0.20310 0.37694 0.44553 0.44553 0.44807 Eigenvalues --- 0.473211000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.48686866D-05 EMin= 1.17528332D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00857433 RMS(Int)= 0.00009536 Iteration 2 RMS(Cart)= 0.00009285 RMS(Int)= 0.00003216 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003216 Iteration 1 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000903 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00001007 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00001104 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91871 0.00021 0.00000 -0.00033 -0.00033 1.91838 R2 2.76076 0.00062 0.00000 -0.00260 -0.00260 2.75816 R3 1.91682 0.00026 0.00000 -0.00029 -0.00029 1.91653 R4 1.91871 0.00021 0.00000 -0.00033 -0.00033 1.91838 R5 1.91682 0.00026 0.00000 -0.00029 -0.00029 1.91653 A1 1.84653 -0.00023 0.00000 0.00481 0.00477 1.85130 A2 1.85737 -0.00096 0.00000 0.00964 0.00957 1.86693 A3 1.90177 -0.00021 0.00000 0.00637 0.00634 1.90810 A4 1.84653 -0.00023 0.00000 0.00481 0.00477 1.85130 A5 1.90177 -0.00021 0.00000 0.00637 0.00634 1.90810 A6 1.85737 -0.00096 0.00000 0.00964 0.00957 1.86693 D1 1.98967 0.00275 0.00000 0.00000 -0.00000 1.98967 D2 -2.30263 0.00142 0.00000 0.01650 0.01652 -2.28611 D3 -2.30263 0.00142 0.00000 0.01650 0.01652 -2.28610 D4 -0.31175 0.00010 0.00000 0.03300 0.03305 -0.27870 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.017010 0.001800 NO RMS Displacement 0.008603 0.001200 NO Predicted change in Energy=-1.278260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.040211 -0.817541 0.081801 2 7 0 0.101556 0.000412 0.666106 3 7 0 1.516020 -0.000413 1.026089 4 1 0 1.919857 0.817541 0.580641 5 1 0 -0.457543 -0.132330 1.501783 6 1 0 1.607610 0.132330 2.027366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015163 0.000000 3 N 1.995302 1.459554 0.000000 4 H 2.600808 1.995301 1.015164 0.000000 5 H 1.630959 1.014183 2.034364 2.720806 0.000000 6 H 2.720807 2.034363 1.014182 1.630959 2.147356 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.1064318 24.4764845 23.1495640 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2106183786 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.42D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000104 -0.006020 -0.000370 Rot= 0.999999 0.000396 -0.000000 -0.001555 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909519918 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000712735 -0.001833293 0.002735924 2 7 0.000737957 0.002498278 -0.002736904 3 7 0.000660137 -0.002498320 -0.002756621 4 1 -0.000681749 0.001833130 0.002743757 5 1 -0.000013858 0.000015424 0.000003789 6 1 0.000010248 -0.000015218 0.000010055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002756621 RMS 0.001687559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003561556 RMS 0.001212699 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 115 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.30D-05 DEPred=-1.28D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 8.4853D-01 1.3261D-01 Trust test= 1.02D+00 RLast= 4.42D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45317 R2 0.00842 0.32019 R3 0.00408 0.01516 0.44818 R4 0.00765 0.00843 0.00408 0.45317 R5 0.00408 0.01515 0.00265 0.00408 0.44817 A1 -0.00500 0.04860 0.00206 -0.00501 0.00206 A2 0.00513 -0.02319 0.01323 0.00513 0.01323 A3 0.00940 0.05521 0.01038 0.00940 0.01038 A4 -0.00500 0.04859 0.00206 -0.00501 0.00206 A5 0.00940 0.05521 0.01038 0.00941 0.01038 A6 0.00513 -0.02319 0.01323 0.00513 0.01323 D1 -0.01463 -0.05039 -0.00963 -0.01463 -0.00962 D2 -0.00269 -0.00913 -0.00299 -0.00269 -0.00299 D3 -0.00269 -0.00913 -0.00299 -0.00269 -0.00299 D4 0.00925 0.03212 0.00365 0.00925 0.00364 A1 A2 A3 A4 A5 A1 0.16798 A2 -0.01536 0.12883 A3 -0.01521 -0.04007 0.16618 A4 0.00798 -0.01537 -0.01521 0.16797 A5 -0.01521 -0.04008 0.00619 -0.01521 0.16619 A6 -0.01535 -0.03118 -0.04008 -0.01536 -0.04008 D1 -0.00197 -0.01384 -0.01410 -0.00197 -0.01410 D2 0.00018 -0.00485 -0.00196 0.00018 -0.00196 D3 0.00019 -0.00486 -0.00197 0.00019 -0.00197 D4 0.00233 0.00413 0.01018 0.00233 0.01018 A6 D1 D2 D3 D4 A6 0.12882 D1 -0.01384 0.03529 D2 -0.00485 0.00597 0.00342 D3 -0.00485 0.00597 0.00112 0.00342 D4 0.00413 -0.02105 -0.00373 -0.00373 0.01589 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01125 0.05746 0.13763 0.16000 0.16000 Eigenvalues --- 0.20319 0.37763 0.44553 0.44553 0.44801 Eigenvalues --- 0.473381000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.64204884D-08 EMin= 1.12487721D-02 Quartic linear search produced a step of 0.05089. Iteration 1 RMS(Cart)= 0.00046209 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000177 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91838 0.00000 -0.00002 -0.00002 -0.00003 1.91835 R2 2.75816 -0.00001 -0.00013 -0.00023 -0.00036 2.75780 R3 1.91653 0.00001 -0.00001 -0.00000 -0.00002 1.91651 R4 1.91838 0.00000 -0.00002 -0.00002 -0.00003 1.91835 R5 1.91653 0.00001 -0.00001 -0.00000 -0.00002 1.91651 A1 1.85130 -0.00054 0.00024 0.00015 0.00039 1.85169 A2 1.86693 -0.00127 0.00049 -0.00006 0.00042 1.86736 A3 1.90810 -0.00051 0.00032 0.00010 0.00042 1.90852 A4 1.85130 -0.00054 0.00024 0.00015 0.00039 1.85168 A5 1.90810 -0.00051 0.00032 0.00010 0.00042 1.90852 A6 1.86693 -0.00127 0.00049 -0.00006 0.00042 1.86735 D1 1.98967 0.00356 -0.00000 0.00000 -0.00000 1.98967 D2 -2.28611 0.00156 0.00084 0.00005 0.00090 -2.28521 D3 -2.28610 0.00156 0.00084 0.00005 0.00090 -2.28521 D4 -0.27870 -0.00044 0.00168 0.00011 0.00179 -0.27691 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000869 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-5.466737D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0152 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0142 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0152 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0142 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.0717 -DE/DX = -0.0005 ! ! A2 A(1,2,5) 106.9673 -DE/DX = -0.0013 ! ! A3 A(3,2,5) 109.3263 -DE/DX = -0.0005 ! ! A4 A(2,3,4) 106.0715 -DE/DX = -0.0005 ! ! A5 A(2,3,6) 109.3262 -DE/DX = -0.0005 ! ! A6 A(4,3,6) 106.9673 -DE/DX = -0.0013 ! ! D1 D(1,2,3,4) 113.9999 -DE/DX = 0.0036 ! ! D2 D(1,2,3,6) -130.9843 -DE/DX = 0.0016 ! ! D3 D(5,2,3,4) -130.9842 -DE/DX = 0.0016 ! ! D4 D(5,2,3,6) -15.9684 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00266636 RMS(Int)= 0.00293893 Iteration 2 RMS(Cart)= 0.00001055 RMS(Int)= 0.00293891 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00293891 Iteration 1 RMS(Cart)= 0.00113381 RMS(Int)= 0.00125174 Iteration 2 RMS(Cart)= 0.00048279 RMS(Int)= 0.00139659 Iteration 3 RMS(Cart)= 0.00020580 RMS(Int)= 0.00153193 Iteration 4 RMS(Cart)= 0.00008777 RMS(Int)= 0.00159942 Iteration 5 RMS(Cart)= 0.00003744 RMS(Int)= 0.00162972 Iteration 6 RMS(Cart)= 0.00001597 RMS(Int)= 0.00164291 Iteration 7 RMS(Cart)= 0.00000681 RMS(Int)= 0.00164858 Iteration 8 RMS(Cart)= 0.00000291 RMS(Int)= 0.00165100 Iteration 9 RMS(Cart)= 0.00000124 RMS(Int)= 0.00165204 Iteration 10 RMS(Cart)= 0.00000053 RMS(Int)= 0.00165248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.040778 -0.820361 0.086113 2 7 0 0.102265 0.002099 0.663716 3 7 0 1.516539 -0.002100 1.023650 4 1 0 1.918294 0.820361 0.584699 5 1 0 -0.455319 -0.130189 1.500464 6 1 0 1.606287 0.130190 2.025145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015149 0.000000 3 N 1.993430 1.459364 0.000000 4 H 2.603559 1.993429 1.015149 0.000000 5 H 1.627442 1.014173 2.032728 2.715918 0.000000 6 H 2.715919 2.032727 1.014173 1.627442 2.143200 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.0012454 24.4831900 23.1854055 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2218896147 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.38D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000775 0.002109 -0.003042 Rot= 1.000000 -0.000139 0.000000 0.000545 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909619324 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000730001 -0.001696144 0.002224809 2 7 0.000352813 0.001651370 -0.002593964 3 7 0.000930132 -0.001651414 -0.002446983 4 1 -0.000422284 0.001696018 0.002303105 5 1 -0.000231331 0.000336490 0.000214210 6 1 0.000100671 -0.000336319 0.000298822 ------------------------------------------------------------------- Cartesian Forces: Max 0.002593964 RMS 0.001420173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002935060 RMS 0.001035215 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 116 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45317 R2 0.00842 0.32019 R3 0.00408 0.01516 0.44818 R4 0.00765 0.00843 0.00408 0.45317 R5 0.00408 0.01515 0.00265 0.00408 0.44817 A1 -0.00500 0.04860 0.00206 -0.00501 0.00206 A2 0.00513 -0.02319 0.01323 0.00513 0.01323 A3 0.00940 0.05521 0.01038 0.00940 0.01038 A4 -0.00500 0.04859 0.00206 -0.00501 0.00206 A5 0.00940 0.05521 0.01038 0.00941 0.01038 A6 0.00513 -0.02319 0.01323 0.00513 0.01323 D1 -0.01463 -0.05039 -0.00963 -0.01463 -0.00962 D2 -0.00269 -0.00913 -0.00299 -0.00269 -0.00299 D3 -0.00269 -0.00913 -0.00299 -0.00269 -0.00299 D4 0.00925 0.03212 0.00365 0.00925 0.00364 A1 A2 A3 A4 A5 A1 0.16798 A2 -0.01536 0.12883 A3 -0.01521 -0.04007 0.16618 A4 0.00798 -0.01537 -0.01521 0.16797 A5 -0.01521 -0.04008 0.00619 -0.01521 0.16619 A6 -0.01535 -0.03118 -0.04008 -0.01536 -0.04008 D1 -0.00197 -0.01384 -0.01410 -0.00197 -0.01410 D2 0.00018 -0.00485 -0.00196 0.00018 -0.00196 D3 0.00019 -0.00486 -0.00197 0.00019 -0.00197 D4 0.00233 0.00413 0.01018 0.00233 0.01018 A6 D1 D2 D3 D4 A6 0.12882 D1 -0.01384 0.03529 D2 -0.00485 0.00597 0.00342 D3 -0.00485 0.00597 0.00112 0.00342 D4 0.00413 -0.02105 -0.00373 -0.00373 0.01589 ITU= 0 Eigenvalues --- 0.01131 0.05800 0.13748 0.16000 0.16000 Eigenvalues --- 0.20312 0.37760 0.44553 0.44553 0.44802 Eigenvalues --- 0.473411000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.44529849D-05 EMin= 1.13072967D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00866021 RMS(Int)= 0.00009740 Iteration 2 RMS(Cart)= 0.00009456 RMS(Int)= 0.00003321 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003321 Iteration 1 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000923 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00001029 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00001128 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91835 0.00021 0.00000 -0.00033 -0.00033 1.91802 R2 2.75780 0.00063 0.00000 -0.00269 -0.00269 2.75511 R3 1.91651 0.00026 0.00000 -0.00028 -0.00028 1.91623 R4 1.91835 0.00021 0.00000 -0.00033 -0.00033 1.91802 R5 1.91651 0.00026 0.00000 -0.00028 -0.00028 1.91623 A1 1.84892 -0.00026 0.00000 0.00489 0.00485 1.85377 A2 1.86115 -0.00103 0.00000 0.00961 0.00953 1.87068 A3 1.90598 -0.00024 0.00000 0.00641 0.00638 1.91235 A4 1.84892 -0.00026 0.00000 0.00489 0.00485 1.85377 A5 1.90598 -0.00024 0.00000 0.00641 0.00638 1.91235 A6 1.86115 -0.00103 0.00000 0.00961 0.00953 1.87068 D1 2.00713 0.00294 0.00000 0.00000 -0.00000 2.00713 D2 -2.27761 0.00150 0.00000 0.01668 0.01671 -2.26091 D3 -2.27761 0.00150 0.00000 0.01668 0.01671 -2.26090 D4 -0.27917 0.00006 0.00000 0.03337 0.03341 -0.24575 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.017131 0.001800 NO RMS Displacement 0.008690 0.001200 NO Predicted change in Energy=-1.259828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.039481 -0.825775 0.087069 2 7 0 0.103010 -0.002742 0.663682 3 7 0 1.515901 0.002741 1.023264 4 1 0 1.916698 0.825776 0.584919 5 1 0 -0.459594 -0.121124 1.498973 6 1 0 1.610755 0.121125 2.025879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014973 0.000000 3 N 1.995523 1.457941 0.000000 4 H 2.608085 1.995522 1.014973 0.000000 5 H 1.632942 1.014025 2.035736 2.716408 0.000000 6 H 2.716410 2.035735 1.014025 1.632942 2.150037 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.3416833 24.4860236 23.1842856 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2288773700 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.46D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000076 -0.006045 -0.000261 Rot= 0.999999 0.000397 -0.000000 -0.001562 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909632120 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000742299 -0.001893253 0.002882528 2 7 0.000764315 0.002588478 -0.002884328 3 7 0.000707458 -0.002588520 -0.002898748 4 1 -0.000725911 0.001893165 0.002886650 5 1 -0.000014165 0.000014886 0.000003774 6 1 0.000010602 -0.000014757 0.000010125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002898748 RMS 0.001765352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003738658 RMS 0.001270754 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 116 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.28D-05 DEPred=-1.26D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 8.4853D-01 1.3391D-01 Trust test= 1.02D+00 RLast= 4.46D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45320 R2 0.00867 0.32137 R3 0.00408 0.01532 0.44812 R4 0.00768 0.00867 0.00407 0.45320 R5 0.00407 0.01532 0.00259 0.00407 0.44811 A1 -0.00507 0.04861 0.00192 -0.00507 0.00191 A2 0.00513 -0.02297 0.01317 0.00514 0.01317 A3 0.00938 0.05535 0.01029 0.00938 0.01029 A4 -0.00507 0.04861 0.00192 -0.00507 0.00192 A5 0.00938 0.05535 0.01029 0.00938 0.01029 A6 0.00513 -0.02297 0.01318 0.00514 0.01318 D1 -0.01468 -0.05111 -0.00952 -0.01468 -0.00952 D2 -0.00271 -0.00927 -0.00298 -0.00271 -0.00298 D3 -0.00271 -0.00927 -0.00298 -0.00271 -0.00297 D4 0.00927 0.03257 0.00357 0.00927 0.00356 A1 A2 A3 A4 A5 A1 0.16770 A2 -0.01552 0.12878 A3 -0.01540 -0.04016 0.16606 A4 0.00770 -0.01552 -0.01540 0.16770 A5 -0.01541 -0.04016 0.00606 -0.01541 0.16606 A6 -0.01551 -0.03123 -0.04016 -0.01551 -0.04017 D1 -0.00161 -0.01376 -0.01392 -0.00160 -0.01392 D2 0.00023 -0.00485 -0.00194 0.00023 -0.00194 D3 0.00024 -0.00485 -0.00194 0.00024 -0.00194 D4 0.00208 0.00406 0.01004 0.00208 0.01004 A6 D1 D2 D3 D4 A6 0.12877 D1 -0.01376 0.03522 D2 -0.00485 0.00598 0.00342 D3 -0.00485 0.00598 0.00112 0.00342 D4 0.00407 -0.02096 -0.00373 -0.00373 0.01580 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01084 0.05682 0.13791 0.16000 0.16000 Eigenvalues --- 0.20321 0.37829 0.44553 0.44553 0.44795 Eigenvalues --- 0.473551000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68891549D-08 EMin= 1.08399257D-02 Quartic linear search produced a step of 0.05042. Iteration 1 RMS(Cart)= 0.00046235 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000181 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91802 0.00000 -0.00002 -0.00002 -0.00003 1.91799 R2 2.75511 -0.00001 -0.00014 -0.00023 -0.00036 2.75475 R3 1.91623 0.00001 -0.00001 -0.00000 -0.00002 1.91621 R4 1.91802 0.00000 -0.00002 -0.00002 -0.00003 1.91799 R5 1.91623 0.00001 -0.00001 -0.00000 -0.00002 1.91621 A1 1.85377 -0.00057 0.00024 0.00015 0.00039 1.85417 A2 1.87068 -0.00132 0.00048 -0.00006 0.00041 1.87110 A3 1.91235 -0.00053 0.00032 0.00010 0.00042 1.91277 A4 1.85377 -0.00057 0.00024 0.00015 0.00039 1.85417 A5 1.91235 -0.00053 0.00032 0.00010 0.00042 1.91277 A6 1.87068 -0.00132 0.00048 -0.00006 0.00041 1.87110 D1 2.00713 0.00374 -0.00000 0.00000 -0.00000 2.00713 D2 -2.26091 0.00163 0.00084 0.00005 0.00090 -2.26001 D3 -2.26090 0.00163 0.00084 0.00005 0.00090 -2.26001 D4 -0.24575 -0.00048 0.00168 0.00011 0.00180 -0.24396 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000863 0.001800 YES RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-5.509542D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.015 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4579 -DE/DX = 0.0 ! ! R3 R(2,5) 1.014 -DE/DX = 0.0 ! ! R4 R(3,4) 1.015 -DE/DX = 0.0 ! ! R5 R(3,6) 1.014 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.2134 -DE/DX = -0.0006 ! ! A2 A(1,2,5) 107.1823 -DE/DX = -0.0013 ! ! A3 A(3,2,5) 109.5697 -DE/DX = -0.0005 ! ! A4 A(2,3,4) 106.2133 -DE/DX = -0.0006 ! ! A5 A(2,3,6) 109.5696 -DE/DX = -0.0005 ! ! A6 A(4,3,6) 107.1822 -DE/DX = -0.0013 ! ! D1 D(1,2,3,4) 114.9999 -DE/DX = 0.0037 ! ! D2 D(1,2,3,6) -129.5404 -DE/DX = 0.0016 ! ! D3 D(5,2,3,4) -129.5402 -DE/DX = 0.0016 ! ! D4 D(5,2,3,6) -14.0805 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00267789 RMS(Int)= 0.00293193 Iteration 2 RMS(Cart)= 0.00001058 RMS(Int)= 0.00293191 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00293191 Iteration 1 RMS(Cart)= 0.00113329 RMS(Int)= 0.00124286 Iteration 2 RMS(Cart)= 0.00048029 RMS(Int)= 0.00138652 Iteration 3 RMS(Cart)= 0.00020377 RMS(Int)= 0.00152005 Iteration 4 RMS(Cart)= 0.00008649 RMS(Int)= 0.00158629 Iteration 5 RMS(Cart)= 0.00003672 RMS(Int)= 0.00161588 Iteration 6 RMS(Cart)= 0.00001559 RMS(Int)= 0.00162869 Iteration 7 RMS(Cart)= 0.00000662 RMS(Int)= 0.00163418 Iteration 8 RMS(Cart)= 0.00000281 RMS(Int)= 0.00163651 Iteration 9 RMS(Cart)= 0.00000119 RMS(Int)= 0.00163750 Iteration 10 RMS(Cart)= 0.00000051 RMS(Int)= 0.00163793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.040025 -0.828556 0.091404 2 7 0 0.103717 -0.001073 0.661274 3 7 0 1.516431 0.001072 1.020811 4 1 0 1.915104 0.828556 0.588987 5 1 0 -0.457330 -0.119006 1.497664 6 1 0 1.609393 0.119007 2.023647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014959 0.000000 3 N 1.993649 1.457749 0.000000 4 H 2.610773 1.993647 1.014959 0.000000 5 H 1.629469 1.014017 2.034095 2.711459 0.000000 6 H 2.711460 2.034094 1.014017 1.629468 2.145845 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.2324950 24.4930514 23.2202244 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2401727930 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.42D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000781 0.002082 -0.003063 Rot= 1.000000 -0.000137 0.000000 0.000538 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909736600 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000760824 -0.001762068 0.002376621 2 7 0.000373418 0.001755481 -0.002740341 3 7 0.000982023 -0.001755520 -0.002585475 4 1 -0.000467838 0.001762014 0.002451183 5 1 -0.000230871 0.000330352 0.000206360 6 1 0.000104093 -0.000330259 0.000291653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002740341 RMS 0.001500656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003116928 RMS 0.001093246 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 117 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45320 R2 0.00867 0.32137 R3 0.00408 0.01532 0.44812 R4 0.00768 0.00867 0.00407 0.45320 R5 0.00407 0.01532 0.00259 0.00407 0.44811 A1 -0.00507 0.04861 0.00192 -0.00507 0.00191 A2 0.00513 -0.02297 0.01317 0.00514 0.01317 A3 0.00938 0.05535 0.01029 0.00938 0.01029 A4 -0.00507 0.04861 0.00192 -0.00507 0.00192 A5 0.00938 0.05535 0.01029 0.00938 0.01029 A6 0.00513 -0.02297 0.01318 0.00514 0.01318 D1 -0.01468 -0.05111 -0.00952 -0.01468 -0.00952 D2 -0.00271 -0.00927 -0.00298 -0.00271 -0.00298 D3 -0.00271 -0.00927 -0.00298 -0.00271 -0.00297 D4 0.00927 0.03257 0.00357 0.00927 0.00356 A1 A2 A3 A4 A5 A1 0.16770 A2 -0.01552 0.12878 A3 -0.01540 -0.04016 0.16606 A4 0.00770 -0.01552 -0.01540 0.16770 A5 -0.01541 -0.04016 0.00606 -0.01541 0.16606 A6 -0.01551 -0.03123 -0.04016 -0.01551 -0.04017 D1 -0.00161 -0.01376 -0.01392 -0.00160 -0.01392 D2 0.00023 -0.00485 -0.00194 0.00023 -0.00194 D3 0.00024 -0.00485 -0.00194 0.00024 -0.00194 D4 0.00208 0.00406 0.01004 0.00208 0.01004 A6 D1 D2 D3 D4 A6 0.12877 D1 -0.01376 0.03522 D2 -0.00485 0.00598 0.00342 D3 -0.00485 0.00598 0.00112 0.00342 D4 0.00407 -0.02096 -0.00373 -0.00373 0.01580 ITU= 0 Eigenvalues --- 0.01090 0.05737 0.13776 0.16000 0.16000 Eigenvalues --- 0.20314 0.37826 0.44553 0.44553 0.44796 Eigenvalues --- 0.473581000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.39441509D-05 EMin= 1.08967353D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00871991 RMS(Int)= 0.00009885 Iteration 2 RMS(Cart)= 0.00009566 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003407 Iteration 1 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000937 Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00001045 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00001144 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91799 0.00021 0.00000 -0.00033 -0.00033 1.91766 R2 2.75475 0.00064 0.00000 -0.00276 -0.00276 2.75199 R3 1.91621 0.00026 0.00000 -0.00026 -0.00026 1.91595 R4 1.91799 0.00021 0.00000 -0.00033 -0.00033 1.91766 R5 1.91621 0.00026 0.00000 -0.00026 -0.00026 1.91595 A1 1.85139 -0.00030 0.00000 0.00495 0.00491 1.85631 A2 1.86496 -0.00108 0.00000 0.00955 0.00947 1.87443 A3 1.91021 -0.00027 0.00000 0.00642 0.00639 1.91660 A4 1.85139 -0.00030 0.00000 0.00495 0.00491 1.85630 A5 1.91021 -0.00027 0.00000 0.00642 0.00639 1.91660 A6 1.86496 -0.00108 0.00000 0.00955 0.00947 1.87443 D1 2.02458 0.00312 0.00000 0.00000 -0.00000 2.02458 D2 -2.25244 0.00157 0.00000 0.01682 0.01684 -2.23560 D3 -2.25243 0.00157 0.00000 0.01682 0.01684 -2.23559 D4 -0.24626 0.00001 0.00000 0.03364 0.03368 -0.21258 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.017193 0.001800 NO RMS Displacement 0.008750 0.001200 NO Predicted change in Energy=-1.236462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.038724 -0.833965 0.092460 2 7 0 0.104478 -0.005922 0.661338 3 7 0 1.515732 0.005921 1.020503 4 1 0 1.913456 0.833965 0.589292 5 1 0 -0.461685 -0.109908 1.495960 6 1 0 1.614032 0.109909 2.024233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014783 0.000000 3 N 1.995747 1.456289 0.000000 4 H 2.615308 1.995746 1.014783 0.000000 5 H 1.634922 1.013878 2.037070 2.711870 0.000000 6 H 2.711872 2.037070 1.013878 1.634921 2.153136 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.5797336 24.4954786 23.2207446 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2476276653 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.50D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000048 -0.006049 -0.000151 Rot= 0.999999 0.000398 -0.000000 -0.001563 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909749132 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000769546 -0.001945765 0.003022807 2 7 0.000787794 0.002669348 -0.003025531 3 7 0.000754345 -0.002669377 -0.003034034 4 1 -0.000769089 0.001945742 0.003022863 5 1 -0.000014370 0.000014167 0.000003762 6 1 0.000010866 -0.000014115 0.000010133 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034034 RMS 0.001838347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003906941 RMS 0.001325564 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 117 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.25D-05 DEPred=-1.24D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 8.4853D-01 1.3480D-01 Trust test= 1.01D+00 RLast= 4.49D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45323 R2 0.00890 0.32252 R3 0.00406 0.01546 0.44805 R4 0.00771 0.00890 0.00406 0.45323 R5 0.00406 0.01545 0.00252 0.00406 0.44804 A1 -0.00514 0.04859 0.00175 -0.00515 0.00175 A2 0.00513 -0.02279 0.01310 0.00513 0.01310 A3 0.00936 0.05548 0.01020 0.00936 0.01020 A4 -0.00514 0.04859 0.00175 -0.00515 0.00175 A5 0.00936 0.05548 0.01020 0.00936 0.01020 A6 0.00513 -0.02278 0.01311 0.00513 0.01311 D1 -0.01471 -0.05175 -0.00938 -0.01471 -0.00937 D2 -0.00271 -0.00937 -0.00295 -0.00271 -0.00295 D3 -0.00271 -0.00937 -0.00295 -0.00271 -0.00295 D4 0.00930 0.03301 0.00348 0.00930 0.00347 A1 A2 A3 A4 A5 A1 0.16741 A2 -0.01568 0.12871 A3 -0.01560 -0.04025 0.16594 A4 0.00741 -0.01569 -0.01560 0.16741 A5 -0.01561 -0.04025 0.00594 -0.01561 0.16595 A6 -0.01567 -0.03129 -0.04025 -0.01568 -0.04026 D1 -0.00119 -0.01363 -0.01372 -0.00119 -0.01372 D2 0.00030 -0.00482 -0.00190 0.00030 -0.00190 D3 0.00031 -0.00482 -0.00191 0.00031 -0.00191 D4 0.00181 0.00398 0.00991 0.00181 0.00992 A6 D1 D2 D3 D4 A6 0.12871 D1 -0.01364 0.03502 D2 -0.00482 0.00594 0.00342 D3 -0.00482 0.00594 0.00112 0.00342 D4 0.00399 -0.02084 -0.00371 -0.00371 0.01573 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01047 0.05617 0.13820 0.16000 0.16000 Eigenvalues --- 0.20322 0.37893 0.44553 0.44553 0.44788 Eigenvalues --- 0.473691000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.70012981D-08 EMin= 1.04711567D-02 Quartic linear search produced a step of 0.04924. Iteration 1 RMS(Cart)= 0.00045460 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000181 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91766 0.00000 -0.00002 -0.00001 -0.00003 1.91763 R2 2.75199 -0.00001 -0.00014 -0.00022 -0.00036 2.75163 R3 1.91595 0.00001 -0.00001 0.00000 -0.00001 1.91594 R4 1.91766 0.00000 -0.00002 -0.00001 -0.00003 1.91763 R5 1.91595 0.00001 -0.00001 0.00000 -0.00001 1.91594 A1 1.85631 -0.00060 0.00024 0.00016 0.00039 1.85670 A2 1.87443 -0.00136 0.00047 -0.00007 0.00040 1.87482 A3 1.91660 -0.00056 0.00031 0.00009 0.00041 1.91701 A4 1.85630 -0.00060 0.00024 0.00016 0.00040 1.85670 A5 1.91660 -0.00056 0.00031 0.00009 0.00041 1.91701 A6 1.87443 -0.00136 0.00047 -0.00007 0.00040 1.87482 D1 2.02458 0.00391 -0.00000 0.00000 -0.00000 2.02458 D2 -2.23560 0.00170 0.00083 0.00005 0.00088 -2.23471 D3 -2.23559 0.00170 0.00083 0.00005 0.00088 -2.23471 D4 -0.21258 -0.00051 0.00166 0.00011 0.00177 -0.21081 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000842 0.001800 YES RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-5.418486D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0148 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4563 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0139 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0148 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0139 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.3585 -DE/DX = -0.0006 ! ! A2 A(1,2,5) 107.3968 -DE/DX = -0.0014 ! ! A3 A(3,2,5) 109.8131 -DE/DX = -0.0006 ! ! A4 A(2,3,4) 106.3584 -DE/DX = -0.0006 ! ! A5 A(2,3,6) 109.813 -DE/DX = -0.0006 ! ! A6 A(4,3,6) 107.3967 -DE/DX = -0.0014 ! ! D1 D(1,2,3,4) 115.9999 -DE/DX = 0.0039 ! ! D2 D(1,2,3,6) -128.0902 -DE/DX = 0.0017 ! ! D3 D(5,2,3,4) -128.0899 -DE/DX = 0.0017 ! ! D4 D(5,2,3,6) -12.18 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00268962 RMS(Int)= 0.00292477 Iteration 2 RMS(Cart)= 0.00001060 RMS(Int)= 0.00292475 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00292475 Iteration 1 RMS(Cart)= 0.00113270 RMS(Int)= 0.00123383 Iteration 2 RMS(Cart)= 0.00047771 RMS(Int)= 0.00137627 Iteration 3 RMS(Cart)= 0.00020170 RMS(Int)= 0.00150796 Iteration 4 RMS(Cart)= 0.00008520 RMS(Int)= 0.00157294 Iteration 5 RMS(Cart)= 0.00003600 RMS(Int)= 0.00160182 Iteration 6 RMS(Cart)= 0.00001521 RMS(Int)= 0.00161426 Iteration 7 RMS(Cart)= 0.00000643 RMS(Int)= 0.00161955 Iteration 8 RMS(Cart)= 0.00000272 RMS(Int)= 0.00162180 Iteration 9 RMS(Cart)= 0.00000115 RMS(Int)= 0.00162275 Iteration 10 RMS(Cart)= 0.00000049 RMS(Int)= 0.00162315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.039247 -0.836701 0.096816 2 7 0 0.105182 -0.004267 0.658911 3 7 0 1.516274 0.004266 1.018035 4 1 0 1.911832 0.836701 0.593369 5 1 0 -0.459379 -0.107822 1.494664 6 1 0 1.612626 0.107823 2.021991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014769 0.000000 3 N 1.993869 1.456099 0.000000 4 H 2.617928 1.993868 1.014769 0.000000 5 H 1.631488 1.013872 2.035422 2.706862 0.000000 6 H 2.706863 2.035422 1.013872 1.631487 2.148903 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.4660640 24.5027836 23.2567311 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2589095003 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.46D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000786 0.002060 -0.003083 Rot= 1.000000 -0.000135 0.000000 0.000532 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909858361 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000789178 -0.001820359 0.002521867 2 7 0.000391202 0.001850100 -0.002880475 3 7 0.001033398 -0.001850133 -0.002717122 4 1 -0.000512414 0.001820367 0.002592288 5 1 -0.000230329 0.000324015 0.000198775 6 1 0.000107321 -0.000323990 0.000284667 ------------------------------------------------------------------- Cartesian Forces: Max 0.002880475 RMS 0.001576465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003289697 RMS 0.001148247 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 118 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45323 R2 0.00890 0.32252 R3 0.00406 0.01546 0.44805 R4 0.00771 0.00890 0.00406 0.45323 R5 0.00406 0.01545 0.00252 0.00406 0.44804 A1 -0.00514 0.04859 0.00175 -0.00515 0.00175 A2 0.00513 -0.02279 0.01310 0.00513 0.01310 A3 0.00936 0.05548 0.01020 0.00936 0.01020 A4 -0.00514 0.04859 0.00175 -0.00515 0.00175 A5 0.00936 0.05548 0.01020 0.00936 0.01020 A6 0.00513 -0.02278 0.01311 0.00513 0.01311 D1 -0.01471 -0.05175 -0.00938 -0.01471 -0.00937 D2 -0.00271 -0.00937 -0.00295 -0.00271 -0.00295 D3 -0.00271 -0.00937 -0.00295 -0.00271 -0.00295 D4 0.00930 0.03301 0.00348 0.00930 0.00347 A1 A2 A3 A4 A5 A1 0.16741 A2 -0.01568 0.12871 A3 -0.01560 -0.04025 0.16594 A4 0.00741 -0.01569 -0.01560 0.16741 A5 -0.01561 -0.04025 0.00594 -0.01561 0.16595 A6 -0.01567 -0.03129 -0.04025 -0.01568 -0.04026 D1 -0.00119 -0.01363 -0.01372 -0.00119 -0.01372 D2 0.00030 -0.00482 -0.00190 0.00030 -0.00190 D3 0.00031 -0.00482 -0.00191 0.00031 -0.00191 D4 0.00181 0.00398 0.00991 0.00181 0.00992 A6 D1 D2 D3 D4 A6 0.12871 D1 -0.01364 0.03502 D2 -0.00482 0.00594 0.00342 D3 -0.00482 0.00594 0.00112 0.00342 D4 0.00399 -0.02084 -0.00371 -0.00371 0.01573 ITU= 0 Eigenvalues --- 0.01053 0.05673 0.13805 0.16000 0.16000 Eigenvalues --- 0.20315 0.37891 0.44553 0.44553 0.44789 Eigenvalues --- 0.473721000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.33393123D-05 EMin= 1.05262644D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00874782 RMS(Int)= 0.00009956 Iteration 2 RMS(Cart)= 0.00009601 RMS(Int)= 0.00003466 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003466 Iteration 1 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00001052 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00001151 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91764 0.00021 0.00000 -0.00033 -0.00033 1.91731 R2 2.75163 0.00065 0.00000 -0.00281 -0.00281 2.74882 R3 1.91594 0.00026 0.00000 -0.00024 -0.00024 1.91570 R4 1.91764 0.00021 0.00000 -0.00033 -0.00033 1.91731 R5 1.91594 0.00026 0.00000 -0.00024 -0.00024 1.91570 A1 1.85391 -0.00033 0.00000 0.00500 0.00496 1.85887 A2 1.86875 -0.00114 0.00000 0.00946 0.00937 1.87812 A3 1.91444 -0.00031 0.00000 0.00641 0.00637 1.92081 A4 1.85391 -0.00033 0.00000 0.00500 0.00496 1.85887 A5 1.91444 -0.00031 0.00000 0.00641 0.00637 1.92081 A6 1.86875 -0.00114 0.00000 0.00946 0.00937 1.87812 D1 2.04203 0.00329 0.00000 0.00000 -0.00000 2.04203 D2 -2.22717 0.00163 0.00000 0.01689 0.01691 -2.21025 D3 -2.22716 0.00163 0.00000 0.01689 0.01692 -2.21025 D4 -0.21317 -0.00003 0.00000 0.03378 0.03383 -0.17934 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.017185 0.001800 NO RMS Displacement 0.008779 0.001200 NO Predicted change in Energy=-1.207889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.037950 -0.842084 0.097965 2 7 0 0.105953 -0.009106 0.659072 3 7 0 1.515520 0.009104 1.017807 4 1 0 1.910144 0.842084 0.593758 5 1 0 -0.463797 -0.098728 1.492756 6 1 0 1.617419 0.098729 2.022427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014594 0.000000 3 N 1.995970 1.454613 0.000000 4 H 2.622460 1.995969 1.014594 0.000000 5 H 1.636877 1.013744 2.038357 2.707197 0.000000 6 H 2.707200 2.038356 1.013744 1.636875 2.156619 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.8183157 24.5046383 23.2587648 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2667053631 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.54D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000020 -0.006028 -0.000040 Rot= 0.999999 0.000396 -0.000000 -0.001557 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909870572 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000793919 -0.001989435 0.003154048 2 7 0.000807885 0.002738829 -0.003157774 3 7 0.000799937 -0.002738844 -0.003159831 4 1 -0.000810466 0.001989455 0.003149744 5 1 -0.000014448 0.000013277 0.000003738 6 1 0.000011011 -0.000013283 0.000010074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003159831 RMS 0.001905019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004063005 RMS 0.001376013 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 118 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.22D-05 DEPred=-1.21D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 8.4853D-01 1.3520D-01 Trust test= 1.01D+00 RLast= 4.51D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45326 R2 0.00912 0.32363 R3 0.00404 0.01556 0.44796 R4 0.00773 0.00912 0.00404 0.45326 R5 0.00404 0.01555 0.00243 0.00404 0.44795 A1 -0.00523 0.04852 0.00157 -0.00524 0.00157 A2 0.00512 -0.02265 0.01302 0.00512 0.01302 A3 0.00934 0.05560 0.01010 0.00934 0.01010 A4 -0.00523 0.04852 0.00157 -0.00523 0.00157 A5 0.00934 0.05560 0.01010 0.00934 0.01010 A6 0.00512 -0.02265 0.01303 0.00512 0.01303 D1 -0.01472 -0.05228 -0.00919 -0.01472 -0.00918 D2 -0.00270 -0.00943 -0.00291 -0.00270 -0.00291 D3 -0.00270 -0.00943 -0.00291 -0.00270 -0.00291 D4 0.00932 0.03342 0.00337 0.00932 0.00337 A1 A2 A3 A4 A5 A1 0.16711 A2 -0.01586 0.12864 A3 -0.01580 -0.04034 0.16583 A4 0.00710 -0.01586 -0.01581 0.16710 A5 -0.01581 -0.04034 0.00583 -0.01581 0.16584 A6 -0.01585 -0.03136 -0.04034 -0.01585 -0.04035 D1 -0.00073 -0.01347 -0.01351 -0.00073 -0.01351 D2 0.00039 -0.00478 -0.00185 0.00039 -0.00185 D3 0.00040 -0.00479 -0.00186 0.00040 -0.00186 D4 0.00153 0.00390 0.00980 0.00153 0.00980 A6 D1 D2 D3 D4 A6 0.12863 D1 -0.01347 0.03469 D2 -0.00479 0.00585 0.00340 D3 -0.00479 0.00585 0.00110 0.00340 D4 0.00390 -0.02069 -0.00366 -0.00366 0.01568 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01015 0.05551 0.13848 0.16000 0.16000 Eigenvalues --- 0.20323 0.37954 0.44553 0.44553 0.44779 Eigenvalues --- 0.473781000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.67070643D-08 EMin= 1.01472698D-02 Quartic linear search produced a step of 0.04728. Iteration 1 RMS(Cart)= 0.00043785 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000176 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91731 0.00000 -0.00002 -0.00001 -0.00003 1.91728 R2 2.74882 -0.00001 -0.00013 -0.00022 -0.00035 2.74847 R3 1.91570 0.00001 -0.00001 0.00000 -0.00001 1.91569 R4 1.91731 0.00000 -0.00002 -0.00001 -0.00003 1.91728 R5 1.91570 0.00001 -0.00001 0.00000 -0.00001 1.91569 A1 1.85887 -0.00063 0.00023 0.00016 0.00039 1.85926 A2 1.87812 -0.00140 0.00044 -0.00007 0.00037 1.87849 A3 1.92081 -0.00059 0.00030 0.00009 0.00039 1.92120 A4 1.85887 -0.00063 0.00023 0.00016 0.00039 1.85926 A5 1.92081 -0.00059 0.00030 0.00009 0.00039 1.92120 A6 1.87812 -0.00140 0.00044 -0.00007 0.00037 1.87849 D1 2.04203 0.00406 -0.00000 0.00000 -0.00000 2.04203 D2 -2.21025 0.00176 0.00080 0.00005 0.00085 -2.20940 D3 -2.21025 0.00176 0.00080 0.00005 0.00085 -2.20939 D4 -0.17934 -0.00055 0.00160 0.00011 0.00171 -0.17764 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000802 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-5.182368D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0146 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4546 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0137 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0146 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0137 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.5055 -DE/DX = -0.0006 ! ! A2 A(1,2,5) 107.6084 -DE/DX = -0.0014 ! ! A3 A(3,2,5) 110.0544 -DE/DX = -0.0006 ! ! A4 A(2,3,4) 106.5054 -DE/DX = -0.0006 ! ! A5 A(2,3,6) 110.0544 -DE/DX = -0.0006 ! ! A6 A(4,3,6) 107.6083 -DE/DX = -0.0014 ! ! D1 D(1,2,3,4) 116.9999 -DE/DX = 0.0041 ! ! D2 D(1,2,3,6) -126.638 -DE/DX = 0.0018 ! ! D3 D(5,2,3,4) -126.6378 -DE/DX = 0.0018 ! ! D4 D(5,2,3,6) -10.2757 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00270145 RMS(Int)= 0.00291752 Iteration 2 RMS(Cart)= 0.00001062 RMS(Int)= 0.00291750 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00291750 Iteration 1 RMS(Cart)= 0.00113204 RMS(Int)= 0.00122472 Iteration 2 RMS(Cart)= 0.00047509 RMS(Int)= 0.00136593 Iteration 3 RMS(Cart)= 0.00019961 RMS(Int)= 0.00149578 Iteration 4 RMS(Cart)= 0.00008391 RMS(Int)= 0.00155950 Iteration 5 RMS(Cart)= 0.00003528 RMS(Int)= 0.00158767 Iteration 6 RMS(Cart)= 0.00001483 RMS(Int)= 0.00159974 Iteration 7 RMS(Cart)= 0.00000624 RMS(Int)= 0.00160486 Iteration 8 RMS(Cart)= 0.00000262 RMS(Int)= 0.00160702 Iteration 9 RMS(Cart)= 0.00000110 RMS(Int)= 0.00160793 Iteration 10 RMS(Cart)= 0.00000046 RMS(Int)= 0.00160831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.038452 -0.844771 0.102341 2 7 0 0.106652 -0.007460 0.656626 3 7 0 1.516075 0.007459 1.015325 4 1 0 1.908493 0.844771 0.597842 5 1 0 -0.461445 -0.096682 1.491474 6 1 0 1.615966 0.096684 2.020178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014581 0.000000 3 N 1.994088 1.454428 0.000000 4 H 2.625008 1.994087 1.014581 0.000000 5 H 1.633478 1.013739 2.036701 2.702133 0.000000 6 H 2.702135 2.036700 1.013740 1.633477 2.152337 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.6996484 24.5121704 23.2947399 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2779313439 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.50D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000791 0.002043 -0.003104 Rot= 1.000000 -0.000134 0.000000 0.000528 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909984127 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000814523 -0.001869621 0.002657749 2 7 0.000405728 0.001933033 -0.003011602 3 7 0.001083316 -0.001933060 -0.002839282 4 1 -0.000555136 0.001869668 0.002723706 5 1 -0.000229714 0.000317569 0.000191505 6 1 0.000110330 -0.000317589 0.000277925 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011602 RMS 0.001646011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003449897 RMS 0.001199047 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 119 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45326 R2 0.00912 0.32363 R3 0.00404 0.01556 0.44796 R4 0.00773 0.00912 0.00404 0.45326 R5 0.00404 0.01555 0.00243 0.00404 0.44795 A1 -0.00523 0.04852 0.00157 -0.00524 0.00157 A2 0.00512 -0.02265 0.01302 0.00512 0.01302 A3 0.00934 0.05560 0.01010 0.00934 0.01010 A4 -0.00523 0.04852 0.00157 -0.00523 0.00157 A5 0.00934 0.05560 0.01010 0.00934 0.01010 A6 0.00512 -0.02265 0.01303 0.00512 0.01303 D1 -0.01472 -0.05228 -0.00919 -0.01472 -0.00918 D2 -0.00270 -0.00943 -0.00291 -0.00270 -0.00291 D3 -0.00270 -0.00943 -0.00291 -0.00270 -0.00291 D4 0.00932 0.03342 0.00337 0.00932 0.00337 A1 A2 A3 A4 A5 A1 0.16711 A2 -0.01586 0.12864 A3 -0.01580 -0.04034 0.16583 A4 0.00710 -0.01586 -0.01581 0.16710 A5 -0.01581 -0.04034 0.00583 -0.01581 0.16584 A6 -0.01585 -0.03136 -0.04034 -0.01585 -0.04035 D1 -0.00073 -0.01347 -0.01351 -0.00073 -0.01351 D2 0.00039 -0.00478 -0.00185 0.00039 -0.00185 D3 0.00040 -0.00479 -0.00186 0.00040 -0.00186 D4 0.00153 0.00390 0.00980 0.00153 0.00980 A6 D1 D2 D3 D4 A6 0.12863 D1 -0.01347 0.03469 D2 -0.00479 0.00585 0.00340 D3 -0.00479 0.00585 0.00110 0.00340 D4 0.00390 -0.02069 -0.00366 -0.00366 0.01568 ITU= 0 Eigenvalues --- 0.01020 0.05608 0.13834 0.16000 0.16000 Eigenvalues --- 0.20315 0.37953 0.44553 0.44553 0.44781 Eigenvalues --- 0.473811000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.26398290D-05 EMin= 1.02007096D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00873876 RMS(Int)= 0.00009939 Iteration 2 RMS(Cart)= 0.00009550 RMS(Int)= 0.00003493 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003493 Iteration 1 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000941 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00001049 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00001148 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91728 0.00021 0.00000 -0.00033 -0.00033 1.91696 R2 2.74847 0.00065 0.00000 -0.00283 -0.00283 2.74564 R3 1.91569 0.00026 0.00000 -0.00022 -0.00022 1.91547 R4 1.91728 0.00021 0.00000 -0.00033 -0.00033 1.91696 R5 1.91569 0.00026 0.00000 -0.00022 -0.00022 1.91547 A1 1.85646 -0.00036 0.00000 0.00502 0.00498 1.86144 A2 1.87248 -0.00119 0.00000 0.00932 0.00924 1.88172 A3 1.91862 -0.00033 0.00000 0.00636 0.00632 1.92495 A4 1.85646 -0.00036 0.00000 0.00502 0.00498 1.86144 A5 1.91862 -0.00033 0.00000 0.00636 0.00632 1.92495 A6 1.87248 -0.00119 0.00000 0.00932 0.00924 1.88171 D1 2.05949 0.00345 0.00000 0.00000 -0.00000 2.05949 D2 -2.20188 0.00169 0.00000 0.01689 0.01692 -2.18496 D3 -2.20187 0.00169 0.00000 0.01689 0.01692 -2.18496 D4 -0.18005 -0.00007 0.00000 0.03379 0.03383 -0.14622 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.017097 0.001800 NO RMS Displacement 0.008770 0.001200 NO Predicted change in Energy=-1.174053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.037169 -0.850103 0.103576 2 7 0 0.107427 -0.012266 0.656881 3 7 0 1.515272 0.012264 1.015178 4 1 0 1.906775 0.850103 0.598313 5 1 0 -0.465906 -0.087635 1.489373 6 1 0 1.620889 0.087636 2.020464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014409 0.000000 3 N 1.996188 1.452931 0.000000 4 H 2.629522 1.996187 1.014409 0.000000 5 H 1.638782 1.013625 2.039585 2.702398 0.000000 6 H 2.702401 2.039585 1.013625 1.638780 2.160438 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.0547786 24.5132697 23.2981076 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2859150705 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.58D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000008 -0.005980 0.000071 Rot= 0.999999 0.000393 -0.000000 -0.001545 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909995960 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000814890 -0.002022966 0.003273474 2 7 0.000824139 0.002794940 -0.003278247 3 7 0.000843276 -0.002794947 -0.003273452 4 1 -0.000849168 0.002022997 0.003264610 5 1 -0.000014371 0.000012239 0.000003681 6 1 0.000011014 -0.000012262 0.000009934 ------------------------------------------------------------------- Cartesian Forces: Max 0.003278247 RMS 0.001963843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004203380 RMS 0.001420977 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 119 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.18D-05 DEPred=-1.17D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-02 DXNew= 8.4853D-01 1.3502D-01 Trust test= 1.01D+00 RLast= 4.50D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45328 R2 0.00932 0.32466 R3 0.00401 0.01562 0.44785 R4 0.00776 0.00932 0.00401 0.45328 R5 0.00401 0.01561 0.00232 0.00401 0.44784 A1 -0.00533 0.04840 0.00137 -0.00533 0.00137 A2 0.00509 -0.02256 0.01292 0.00510 0.01293 A3 0.00931 0.05570 0.00999 0.00932 0.00999 A4 -0.00532 0.04840 0.00137 -0.00533 0.00137 A5 0.00932 0.05570 0.00999 0.00932 0.00999 A6 0.00510 -0.02256 0.01293 0.00510 0.01293 D1 -0.01470 -0.05267 -0.00895 -0.01469 -0.00894 D2 -0.00268 -0.00944 -0.00285 -0.00268 -0.00285 D3 -0.00268 -0.00944 -0.00285 -0.00268 -0.00285 D4 0.00934 0.03380 0.00325 0.00934 0.00325 A1 A2 A3 A4 A5 A1 0.16678 A2 -0.01605 0.12855 A3 -0.01601 -0.04043 0.16573 A4 0.00678 -0.01605 -0.01601 0.16678 A5 -0.01601 -0.04044 0.00573 -0.01602 0.16573 A6 -0.01604 -0.03145 -0.04044 -0.01604 -0.04044 D1 -0.00023 -0.01326 -0.01328 -0.00023 -0.01329 D2 0.00050 -0.00473 -0.00179 0.00050 -0.00179 D3 0.00051 -0.00473 -0.00180 0.00051 -0.00180 D4 0.00124 0.00380 0.00969 0.00124 0.00970 A6 D1 D2 D3 D4 A6 0.12855 D1 -0.01327 0.03421 D2 -0.00473 0.00571 0.00336 D3 -0.00473 0.00571 0.00106 0.00336 D4 0.00381 -0.02050 -0.00358 -0.00358 0.01564 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00987 0.05484 0.13876 0.16000 0.16000 Eigenvalues --- 0.20323 0.38012 0.44553 0.44553 0.44769 Eigenvalues --- 0.473821000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.59921201D-08 EMin= 9.87258231D-03 Quartic linear search produced a step of 0.04450. Iteration 1 RMS(Cart)= 0.00041165 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000167 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91696 0.00000 -0.00001 -0.00001 -0.00003 1.91693 R2 2.74564 -0.00001 -0.00013 -0.00021 -0.00033 2.74531 R3 1.91547 0.00001 -0.00001 0.00000 -0.00000 1.91547 R4 1.91696 0.00000 -0.00001 -0.00001 -0.00003 1.91693 R5 1.91547 0.00001 -0.00001 0.00000 -0.00000 1.91547 A1 1.86144 -0.00065 0.00022 0.00016 0.00038 1.86182 A2 1.88172 -0.00144 0.00041 -0.00007 0.00034 1.88205 A3 1.92495 -0.00061 0.00028 0.00009 0.00037 1.92531 A4 1.86144 -0.00065 0.00022 0.00016 0.00038 1.86182 A5 1.92495 -0.00061 0.00028 0.00009 0.00037 1.92531 A6 1.88171 -0.00144 0.00041 -0.00007 0.00034 1.88205 D1 2.05949 0.00420 -0.00000 0.00000 -0.00000 2.05949 D2 -2.18496 0.00181 0.00075 0.00005 0.00080 -2.18416 D3 -2.18496 0.00181 0.00075 0.00005 0.00080 -2.18415 D4 -0.14622 -0.00058 0.00151 0.00010 0.00161 -0.14461 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000745 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-4.804189D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0144 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0136 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0144 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0136 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.6528 -DE/DX = -0.0007 ! ! A2 A(1,2,5) 107.8145 -DE/DX = -0.0014 ! ! A3 A(3,2,5) 110.2914 -DE/DX = -0.0006 ! ! A4 A(2,3,4) 106.6527 -DE/DX = -0.0007 ! ! A5 A(2,3,6) 110.2913 -DE/DX = -0.0006 ! ! A6 A(4,3,6) 107.8143 -DE/DX = -0.0014 ! ! D1 D(1,2,3,4) 117.9999 -DE/DX = 0.0042 ! ! D2 D(1,2,3,6) -125.1892 -DE/DX = 0.0018 ! ! D3 D(5,2,3,4) -125.1888 -DE/DX = 0.0018 ! ! D4 D(5,2,3,6) -8.3779 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00271328 RMS(Int)= 0.00291025 Iteration 2 RMS(Cart)= 0.00001064 RMS(Int)= 0.00291023 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00291023 Iteration 1 RMS(Cart)= 0.00113134 RMS(Int)= 0.00121564 Iteration 2 RMS(Cart)= 0.00047245 RMS(Int)= 0.00135562 Iteration 3 RMS(Cart)= 0.00019753 RMS(Int)= 0.00148364 Iteration 4 RMS(Cart)= 0.00008262 RMS(Int)= 0.00154612 Iteration 5 RMS(Cart)= 0.00003457 RMS(Int)= 0.00157360 Iteration 6 RMS(Cart)= 0.00001446 RMS(Int)= 0.00158532 Iteration 7 RMS(Cart)= 0.00000605 RMS(Int)= 0.00159026 Iteration 8 RMS(Cart)= 0.00000253 RMS(Int)= 0.00159233 Iteration 9 RMS(Cart)= 0.00000106 RMS(Int)= 0.00159320 Iteration 10 RMS(Cart)= 0.00000044 RMS(Int)= 0.00159356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.037652 -0.852736 0.107969 2 7 0 0.108119 -0.010625 0.654415 3 7 0 1.515843 0.010624 1.012681 4 1 0 1.905100 0.852736 0.602403 5 1 0 -0.463505 -0.085639 1.488111 6 1 0 1.619384 0.085641 2.018208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014397 0.000000 3 N 1.994302 1.452754 0.000000 4 H 2.631992 1.994301 1.014397 0.000000 5 H 1.635414 1.013622 2.037920 2.697279 0.000000 6 H 2.697282 2.037920 1.013623 1.635412 2.156100 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.9305957 24.5209778 23.3340055 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2970410804 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.55D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000797 0.002033 -0.003126 Rot= 1.000000 -0.000134 0.000000 0.000525 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910113323 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000836358 -0.001908576 0.002781435 2 7 0.000416622 0.002002177 -0.003130916 3 7 0.001130764 -0.002002202 -0.002949305 4 1 -0.000595082 0.001908627 0.002842709 5 1 -0.000229040 0.000311119 0.000184592 6 1 0.000113095 -0.000311145 0.000271485 ------------------------------------------------------------------- Cartesian Forces: Max 0.003130916 RMS 0.001707726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003594014 RMS 0.001244482 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 120 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45328 R2 0.00932 0.32466 R3 0.00401 0.01562 0.44785 R4 0.00776 0.00932 0.00401 0.45328 R5 0.00401 0.01561 0.00232 0.00401 0.44784 A1 -0.00533 0.04840 0.00137 -0.00533 0.00137 A2 0.00509 -0.02256 0.01292 0.00510 0.01293 A3 0.00931 0.05570 0.00999 0.00932 0.00999 A4 -0.00532 0.04840 0.00137 -0.00533 0.00137 A5 0.00932 0.05570 0.00999 0.00932 0.00999 A6 0.00510 -0.02256 0.01293 0.00510 0.01293 D1 -0.01470 -0.05267 -0.00895 -0.01469 -0.00894 D2 -0.00268 -0.00944 -0.00285 -0.00268 -0.00285 D3 -0.00268 -0.00944 -0.00285 -0.00268 -0.00285 D4 0.00934 0.03380 0.00325 0.00934 0.00325 A1 A2 A3 A4 A5 A1 0.16678 A2 -0.01605 0.12855 A3 -0.01601 -0.04043 0.16573 A4 0.00678 -0.01605 -0.01601 0.16678 A5 -0.01601 -0.04044 0.00573 -0.01602 0.16573 A6 -0.01604 -0.03145 -0.04044 -0.01604 -0.04044 D1 -0.00023 -0.01326 -0.01328 -0.00023 -0.01329 D2 0.00050 -0.00473 -0.00179 0.00050 -0.00179 D3 0.00051 -0.00473 -0.00180 0.00051 -0.00180 D4 0.00124 0.00380 0.00969 0.00124 0.00970 A6 D1 D2 D3 D4 A6 0.12855 D1 -0.01327 0.03421 D2 -0.00473 0.00571 0.00336 D3 -0.00473 0.00571 0.00106 0.00336 D4 0.00381 -0.02050 -0.00358 -0.00358 0.01564 ITU= 0 Eigenvalues --- 0.00992 0.05543 0.13862 0.16000 0.16000 Eigenvalues --- 0.20315 0.38011 0.44553 0.44553 0.44770 Eigenvalues --- 0.473851000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.18522072D-05 EMin= 9.92440484D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00868868 RMS(Int)= 0.00009825 Iteration 2 RMS(Cart)= 0.00009405 RMS(Int)= 0.00003483 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003483 Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000929 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00001036 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00001133 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91693 0.00021 0.00000 -0.00032 -0.00032 1.91662 R2 2.74531 0.00066 0.00000 -0.00282 -0.00282 2.74248 R3 1.91547 0.00026 0.00000 -0.00019 -0.00019 1.91528 R4 1.91693 0.00021 0.00000 -0.00032 -0.00032 1.91662 R5 1.91547 0.00026 0.00000 -0.00019 -0.00019 1.91528 A1 1.85901 -0.00039 0.00000 0.00502 0.00498 1.86399 A2 1.87611 -0.00123 0.00000 0.00915 0.00906 1.88517 A3 1.92272 -0.00036 0.00000 0.00628 0.00624 1.92897 A4 1.85901 -0.00039 0.00000 0.00502 0.00498 1.86399 A5 1.92272 -0.00036 0.00000 0.00628 0.00624 1.92896 A6 1.87611 -0.00123 0.00000 0.00914 0.00906 1.88517 D1 2.07694 0.00359 0.00000 0.00000 -0.00000 2.07694 D2 -2.17667 0.00174 0.00000 0.01681 0.01684 -2.15983 D3 -2.17666 0.00174 0.00000 0.01681 0.01684 -2.15982 D4 -0.14708 -0.00011 0.00000 0.03363 0.03368 -0.11341 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.016925 0.001800 NO RMS Displacement 0.008720 0.001200 NO Predicted change in Energy=-1.135176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.036392 -0.857993 0.109280 2 7 0 0.108890 -0.015374 0.654759 3 7 0 1.515001 0.015372 1.012615 4 1 0 1.903367 0.857993 0.602952 5 1 0 -0.467986 -0.076683 1.485832 6 1 0 1.624409 0.076685 2.018349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014229 0.000000 3 N 1.996398 1.451259 0.000000 4 H 2.636472 1.996397 1.014229 0.000000 5 H 1.640614 1.013523 2.040747 2.697483 0.000000 6 H 2.697485 2.040747 1.013523 1.640612 2.164536 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.2861801 24.5211298 23.3384763 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3050367224 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.63D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000036 -0.005904 0.000177 Rot= 0.999999 0.000388 -0.000000 -0.001525 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910124725 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000831994 -0.002045246 0.003378405 2 7 0.000836214 0.002835894 -0.003384230 3 7 0.000883354 -0.002835904 -0.003372337 4 1 -0.000884311 0.002045246 0.003364884 5 1 -0.000014126 0.000011081 0.000003574 6 1 0.000010862 -0.000011072 0.000009704 ------------------------------------------------------------------- Cartesian Forces: Max 0.003384230 RMS 0.002013384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004324710 RMS 0.001459387 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 120 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.14D-05 DEPred=-1.14D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-02 DXNew= 8.4853D-01 1.3420D-01 Trust test= 1.00D+00 RLast= 4.47D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45330 R2 0.00949 0.32560 R3 0.00397 0.01563 0.44773 R4 0.00777 0.00949 0.00397 0.45330 R5 0.00397 0.01563 0.00220 0.00397 0.44772 A1 -0.00543 0.04823 0.00116 -0.00544 0.00116 A2 0.00506 -0.02253 0.01281 0.00507 0.01282 A3 0.00929 0.05578 0.00988 0.00929 0.00988 A4 -0.00543 0.04823 0.00116 -0.00543 0.00116 A5 0.00929 0.05578 0.00988 0.00929 0.00988 A6 0.00506 -0.02252 0.01282 0.00507 0.01283 D1 -0.01464 -0.05291 -0.00866 -0.01464 -0.00866 D2 -0.00264 -0.00939 -0.00277 -0.00264 -0.00277 D3 -0.00264 -0.00939 -0.00277 -0.00264 -0.00277 D4 0.00935 0.03413 0.00312 0.00935 0.00312 A1 A2 A3 A4 A5 A1 0.16645 A2 -0.01624 0.12846 A3 -0.01621 -0.04053 0.16563 A4 0.00645 -0.01624 -0.01622 0.16645 A5 -0.01622 -0.04053 0.00564 -0.01622 0.16564 A6 -0.01623 -0.03154 -0.04053 -0.01623 -0.04054 D1 0.00031 -0.01302 -0.01304 0.00031 -0.01305 D2 0.00062 -0.00466 -0.00172 0.00062 -0.00172 D3 0.00063 -0.00466 -0.00172 0.00063 -0.00172 D4 0.00095 0.00369 0.00960 0.00095 0.00960 A6 D1 D2 D3 D4 A6 0.12845 D1 -0.01302 0.03360 D2 -0.00466 0.00551 0.00332 D3 -0.00466 0.00551 0.00102 0.00332 D4 0.00370 -0.02027 -0.00348 -0.00348 0.01561 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00965 0.05419 0.13903 0.16000 0.16000 Eigenvalues --- 0.20322 0.38064 0.44553 0.44553 0.44757 Eigenvalues --- 0.473791000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.48876117D-08 EMin= 9.65060717D-03 Quartic linear search produced a step of 0.04092. Iteration 1 RMS(Cart)= 0.00037640 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000152 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91662 0.00000 -0.00001 -0.00001 -0.00002 1.91659 R2 2.74248 -0.00001 -0.00012 -0.00020 -0.00031 2.74217 R3 1.91528 0.00001 -0.00001 0.00001 -0.00000 1.91528 R4 1.91662 0.00000 -0.00001 -0.00001 -0.00002 1.91659 R5 1.91528 0.00001 -0.00001 0.00001 -0.00000 1.91528 A1 1.86399 -0.00067 0.00020 0.00016 0.00036 1.86434 A2 1.88517 -0.00146 0.00037 -0.00007 0.00029 1.88546 A3 1.92897 -0.00063 0.00026 0.00008 0.00034 1.92930 A4 1.86399 -0.00067 0.00020 0.00016 0.00036 1.86434 A5 1.92896 -0.00063 0.00026 0.00008 0.00034 1.92930 A6 1.88517 -0.00146 0.00037 -0.00007 0.00029 1.88546 D1 2.07694 0.00432 -0.00000 0.00000 -0.00000 2.07694 D2 -2.15983 0.00186 0.00069 0.00005 0.00074 -2.15910 D3 -2.15982 0.00186 0.00069 0.00005 0.00074 -2.15909 D4 -0.11341 -0.00061 0.00138 0.00009 0.00147 -0.11194 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000671 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-4.305240D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0142 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4513 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0135 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0142 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0135 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.7986 -DE/DX = -0.0007 ! ! A2 A(1,2,5) 108.0123 -DE/DX = -0.0015 ! ! A3 A(3,2,5) 110.5216 -DE/DX = -0.0006 ! ! A4 A(2,3,4) 106.7985 -DE/DX = -0.0007 ! ! A5 A(2,3,6) 110.5215 -DE/DX = -0.0006 ! ! A6 A(4,3,6) 108.0121 -DE/DX = -0.0015 ! ! D1 D(1,2,3,4) 118.9999 -DE/DX = 0.0043 ! ! D2 D(1,2,3,6) -123.7492 -DE/DX = 0.0019 ! ! D3 D(5,2,3,4) -123.7488 -DE/DX = 0.0019 ! ! D4 D(5,2,3,6) -6.4979 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00272501 RMS(Int)= 0.00290307 Iteration 2 RMS(Cart)= 0.00001065 RMS(Int)= 0.00290305 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00290305 Iteration 1 RMS(Cart)= 0.00113062 RMS(Int)= 0.00120670 Iteration 2 RMS(Cart)= 0.00046984 RMS(Int)= 0.00134547 Iteration 3 RMS(Cart)= 0.00019548 RMS(Int)= 0.00147170 Iteration 4 RMS(Cart)= 0.00008137 RMS(Int)= 0.00153298 Iteration 5 RMS(Cart)= 0.00003388 RMS(Int)= 0.00155978 Iteration 6 RMS(Cart)= 0.00001411 RMS(Int)= 0.00157115 Iteration 7 RMS(Cart)= 0.00000587 RMS(Int)= 0.00157592 Iteration 8 RMS(Cart)= 0.00000245 RMS(Int)= 0.00157792 Iteration 9 RMS(Cart)= 0.00000102 RMS(Int)= 0.00157875 Iteration 10 RMS(Cart)= 0.00000042 RMS(Int)= 0.00157909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.036858 -0.860566 0.113687 2 7 0 0.109574 -0.013734 0.652272 3 7 0 1.515590 0.013732 1.010103 4 1 0 1.901669 0.860567 0.607045 5 1 0 -0.465533 -0.074747 1.484592 6 1 0 1.622847 0.074749 2.016087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014219 0.000000 3 N 1.994506 1.451095 0.000000 4 H 2.638862 1.994505 1.014220 0.000000 5 H 1.637271 1.013523 2.039072 2.692312 0.000000 6 H 2.692315 2.039072 1.013523 1.637268 2.160131 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.1560119 24.5289663 23.3742294 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3160206074 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.59D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000802 0.002029 -0.003148 Rot= 1.000000 -0.000133 -0.000000 0.000524 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910245289 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000854255 -0.001936152 0.002890218 2 7 0.000423598 0.002055663 -0.003235726 3 7 0.001174708 -0.002055690 -0.003044688 4 1 -0.000631329 0.001936164 0.002946724 5 1 -0.000228324 0.000304778 0.000178072 6 1 0.000115602 -0.000304762 0.000265399 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235726 RMS 0.001760157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003718709 RMS 0.001283464 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 121 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45330 R2 0.00949 0.32560 R3 0.00397 0.01563 0.44773 R4 0.00777 0.00949 0.00397 0.45330 R5 0.00397 0.01563 0.00220 0.00397 0.44772 A1 -0.00543 0.04823 0.00116 -0.00544 0.00116 A2 0.00506 -0.02253 0.01281 0.00507 0.01282 A3 0.00929 0.05578 0.00988 0.00929 0.00988 A4 -0.00543 0.04823 0.00116 -0.00543 0.00116 A5 0.00929 0.05578 0.00988 0.00929 0.00988 A6 0.00506 -0.02252 0.01282 0.00507 0.01283 D1 -0.01464 -0.05291 -0.00866 -0.01464 -0.00866 D2 -0.00264 -0.00939 -0.00277 -0.00264 -0.00277 D3 -0.00264 -0.00939 -0.00277 -0.00264 -0.00277 D4 0.00935 0.03413 0.00312 0.00935 0.00312 A1 A2 A3 A4 A5 A1 0.16645 A2 -0.01624 0.12846 A3 -0.01621 -0.04053 0.16563 A4 0.00645 -0.01624 -0.01622 0.16645 A5 -0.01622 -0.04053 0.00564 -0.01622 0.16564 A6 -0.01623 -0.03154 -0.04053 -0.01623 -0.04054 D1 0.00031 -0.01302 -0.01304 0.00031 -0.01305 D2 0.00062 -0.00466 -0.00172 0.00062 -0.00172 D3 0.00063 -0.00466 -0.00172 0.00063 -0.00172 D4 0.00095 0.00369 0.00960 0.00095 0.00960 A6 D1 D2 D3 D4 A6 0.12845 D1 -0.01302 0.03360 D2 -0.00466 0.00551 0.00332 D3 -0.00466 0.00551 0.00102 0.00332 D4 0.00370 -0.02027 -0.00348 -0.00348 0.01561 ITU= 0 Eigenvalues --- 0.00970 0.05479 0.13889 0.16000 0.16000 Eigenvalues --- 0.20313 0.38065 0.44553 0.44553 0.44758 Eigenvalues --- 0.473821000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.09887318D-05 EMin= 9.70087195D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00859530 RMS(Int)= 0.00009611 Iteration 2 RMS(Cart)= 0.00009165 RMS(Int)= 0.00003434 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003434 Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000908 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00001012 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00001106 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00001151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91660 0.00021 0.00000 -0.00031 -0.00031 1.91629 R2 2.74217 0.00067 0.00000 -0.00279 -0.00279 2.73938 R3 1.91528 0.00026 0.00000 -0.00016 -0.00016 1.91512 R4 1.91660 0.00021 0.00000 -0.00031 -0.00031 1.91629 R5 1.91528 0.00026 0.00000 -0.00016 -0.00016 1.91512 A1 1.86152 -0.00042 0.00000 0.00499 0.00495 1.86647 A2 1.87958 -0.00126 0.00000 0.00893 0.00885 1.88843 A3 1.92670 -0.00039 0.00000 0.00616 0.00612 1.93282 A4 1.86152 -0.00042 0.00000 0.00499 0.00495 1.86647 A5 1.92670 -0.00039 0.00000 0.00616 0.00612 1.93282 A6 1.87958 -0.00126 0.00000 0.00893 0.00885 1.88843 D1 2.09439 0.00372 0.00000 0.00000 -0.00000 2.09439 D2 -2.15163 0.00178 0.00000 0.01665 0.01667 -2.13496 D3 -2.15162 0.00178 0.00000 0.01665 0.01667 -2.13495 D4 -0.11446 -0.00015 0.00000 0.03330 0.03335 -0.08112 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.016664 0.001800 NO RMS Displacement 0.008626 0.001200 NO Predicted change in Energy=-1.091808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.035632 -0.865723 0.115060 2 7 0 0.110334 -0.018403 0.652699 3 7 0 1.514718 0.018401 1.010115 4 1 0 1.899935 0.865723 0.607666 5 1 0 -0.470011 -0.065929 1.482157 6 1 0 1.627944 0.065931 2.016088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014057 0.000000 3 N 1.996593 1.449620 0.000000 4 H 2.643291 1.996592 1.014058 0.000000 5 H 1.642349 1.013440 2.041834 2.692463 0.000000 6 H 2.692465 2.041833 1.013440 1.642346 2.168844 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.5094388 24.5279802 23.3795290 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3238369384 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.68D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000062 -0.005797 0.000279 Rot= 0.999999 0.000381 -0.000000 -0.001498 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910256214 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000844866 -0.002055442 0.003466430 2 7 0.000843910 0.002860246 -0.003473281 3 7 0.000919173 -0.002860262 -0.003454230 4 1 -0.000915057 0.002055366 0.003448280 5 1 -0.000013713 0.000009841 0.000003418 6 1 0.000010553 -0.000009750 0.000009383 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473281 RMS 0.002052403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004423995 RMS 0.001490304 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 121 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.09D-05 DEPred=-1.09D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 8.4853D-01 1.3270D-01 Trust test= 1.00D+00 RLast= 4.42D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45331 R2 0.00963 0.32642 R3 0.00392 0.01559 0.44758 R4 0.00778 0.00963 0.00392 0.45331 R5 0.00392 0.01559 0.00206 0.00392 0.44758 A1 -0.00554 0.04801 0.00093 -0.00555 0.00093 A2 0.00502 -0.02255 0.01270 0.00503 0.01270 A3 0.00926 0.05584 0.00977 0.00927 0.00977 A4 -0.00554 0.04801 0.00093 -0.00555 0.00093 A5 0.00927 0.05584 0.00977 0.00927 0.00977 A6 0.00502 -0.02254 0.01270 0.00503 0.01271 D1 -0.01455 -0.05299 -0.00832 -0.01455 -0.00832 D2 -0.00259 -0.00928 -0.00268 -0.00259 -0.00268 D3 -0.00260 -0.00929 -0.00267 -0.00260 -0.00267 D4 0.00936 0.03442 0.00298 0.00936 0.00297 A1 A2 A3 A4 A5 A1 0.16612 A2 -0.01643 0.12836 A3 -0.01642 -0.04062 0.16555 A4 0.00612 -0.01644 -0.01642 0.16612 A5 -0.01642 -0.04063 0.00555 -0.01642 0.16556 A6 -0.01642 -0.03164 -0.04063 -0.01643 -0.04063 D1 0.00087 -0.01274 -0.01279 0.00087 -0.01279 D2 0.00076 -0.00458 -0.00163 0.00076 -0.00163 D3 0.00077 -0.00458 -0.00164 0.00077 -0.00164 D4 0.00065 0.00358 0.00952 0.00066 0.00952 A6 D1 D2 D3 D4 A6 0.12835 D1 -0.01274 0.03285 D2 -0.00458 0.00527 0.00326 D3 -0.00458 0.00528 0.00096 0.00326 D4 0.00358 -0.02000 -0.00335 -0.00335 0.01559 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00948 0.05355 0.13928 0.16000 0.16000 Eigenvalues --- 0.20319 0.38111 0.44553 0.44553 0.44743 Eigenvalues --- 0.473701000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.34708508D-08 EMin= 9.48370011D-03 Quartic linear search produced a step of 0.03665. Iteration 1 RMS(Cart)= 0.00033355 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000134 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91629 0.00000 -0.00001 -0.00001 -0.00002 1.91627 R2 2.73938 -0.00001 -0.00010 -0.00018 -0.00028 2.73910 R3 1.91512 0.00001 -0.00001 0.00001 0.00000 1.91513 R4 1.91629 0.00000 -0.00001 -0.00001 -0.00002 1.91627 R5 1.91512 0.00001 -0.00001 0.00001 0.00000 1.91513 A1 1.86647 -0.00069 0.00018 0.00015 0.00033 1.86680 A2 1.88843 -0.00148 0.00032 -0.00007 0.00025 1.88868 A3 1.93282 -0.00065 0.00022 0.00008 0.00030 1.93312 A4 1.86647 -0.00069 0.00018 0.00015 0.00033 1.86680 A5 1.93282 -0.00065 0.00022 0.00008 0.00030 1.93312 A6 1.88843 -0.00148 0.00032 -0.00007 0.00025 1.88867 D1 2.09439 0.00442 -0.00000 0.00000 0.00000 2.09439 D2 -2.13496 0.00189 0.00061 0.00004 0.00065 -2.13431 D3 -2.13495 0.00189 0.00061 0.00004 0.00065 -2.13430 D4 -0.08112 -0.00064 0.00122 0.00008 0.00130 -0.07981 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-3.724324D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0141 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4496 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0134 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0141 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0134 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.941 -DE/DX = -0.0007 ! ! A2 A(1,2,5) 108.1992 -DE/DX = -0.0015 ! ! A3 A(3,2,5) 110.7427 -DE/DX = -0.0007 ! ! A4 A(2,3,4) 106.9409 -DE/DX = -0.0007 ! ! A5 A(2,3,6) 110.7426 -DE/DX = -0.0007 ! ! A6 A(4,3,6) 108.1989 -DE/DX = -0.0015 ! ! D1 D(1,2,3,4) 119.9999 -DE/DX = 0.0044 ! ! D2 D(1,2,3,6) -122.324 -DE/DX = 0.0019 ! ! D3 D(5,2,3,4) -122.3236 -DE/DX = 0.0019 ! ! D4 D(5,2,3,6) -4.6475 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00273654 RMS(Int)= 0.00289606 Iteration 2 RMS(Cart)= 0.00001066 RMS(Int)= 0.00289604 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00289604 Iteration 1 RMS(Cart)= 0.00112993 RMS(Int)= 0.00119801 Iteration 2 RMS(Cart)= 0.00046731 RMS(Int)= 0.00133561 Iteration 3 RMS(Cart)= 0.00019350 RMS(Int)= 0.00146012 Iteration 4 RMS(Cart)= 0.00008016 RMS(Int)= 0.00152023 Iteration 5 RMS(Cart)= 0.00003322 RMS(Int)= 0.00154639 Iteration 6 RMS(Cart)= 0.00001377 RMS(Int)= 0.00155744 Iteration 7 RMS(Cart)= 0.00000570 RMS(Int)= 0.00156205 Iteration 8 RMS(Cart)= 0.00000236 RMS(Int)= 0.00156397 Iteration 9 RMS(Cart)= 0.00000098 RMS(Int)= 0.00156476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.036081 -0.868233 0.119479 2 7 0 0.111008 -0.016760 0.650189 3 7 0 1.515326 0.016758 1.007589 4 1 0 1.898218 0.868234 0.611762 5 1 0 -0.467503 -0.064060 1.480943 6 1 0 1.626321 0.064062 2.013823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014049 0.000000 3 N 1.994696 1.449471 0.000000 4 H 2.645594 1.994695 1.014050 0.000000 5 H 1.639026 1.013442 2.040148 2.687244 0.000000 6 H 2.687247 2.040148 1.013442 1.639023 2.164365 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.3729357 24.5359056 23.4150711 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3346420719 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.64D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000808 0.002029 -0.003172 Rot= 1.000000 -0.000133 -0.000000 0.000524 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910379292 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000867886 -0.001951587 0.002981755 2 7 0.000426519 0.002092077 -0.003323661 3 7 0.001214143 -0.002092111 -0.003123281 4 1 -0.000663050 0.001951518 0.003033544 5 1 -0.000227564 0.000298634 0.000171961 6 1 0.000117838 -0.000298531 0.000259683 ------------------------------------------------------------------- Cartesian Forces: Max 0.003323661 RMS 0.001802091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003821104 RMS 0.001315068 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 122 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45331 R2 0.00963 0.32642 R3 0.00392 0.01559 0.44758 R4 0.00778 0.00963 0.00392 0.45331 R5 0.00392 0.01559 0.00206 0.00392 0.44758 A1 -0.00554 0.04801 0.00093 -0.00555 0.00093 A2 0.00502 -0.02255 0.01270 0.00503 0.01270 A3 0.00926 0.05584 0.00977 0.00927 0.00977 A4 -0.00554 0.04801 0.00093 -0.00555 0.00093 A5 0.00927 0.05584 0.00977 0.00927 0.00977 A6 0.00502 -0.02254 0.01270 0.00503 0.01271 D1 -0.01455 -0.05299 -0.00832 -0.01455 -0.00832 D2 -0.00259 -0.00928 -0.00268 -0.00259 -0.00268 D3 -0.00260 -0.00929 -0.00267 -0.00260 -0.00267 D4 0.00936 0.03442 0.00298 0.00936 0.00297 A1 A2 A3 A4 A5 A1 0.16612 A2 -0.01643 0.12836 A3 -0.01642 -0.04062 0.16555 A4 0.00612 -0.01644 -0.01642 0.16612 A5 -0.01642 -0.04063 0.00555 -0.01642 0.16556 A6 -0.01642 -0.03164 -0.04063 -0.01643 -0.04063 D1 0.00087 -0.01274 -0.01279 0.00087 -0.01279 D2 0.00076 -0.00458 -0.00163 0.00076 -0.00163 D3 0.00077 -0.00458 -0.00164 0.00077 -0.00164 D4 0.00065 0.00358 0.00952 0.00066 0.00952 A6 D1 D2 D3 D4 A6 0.12835 D1 -0.01274 0.03285 D2 -0.00458 0.00527 0.00326 D3 -0.00458 0.00528 0.00096 0.00326 D4 0.00358 -0.02000 -0.00335 -0.00335 0.01559 ITU= 0 Eigenvalues --- 0.00953 0.05416 0.13915 0.16000 0.16000 Eigenvalues --- 0.20311 0.38112 0.44553 0.44553 0.44744 Eigenvalues --- 0.473731000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.00639521D-05 EMin= 9.53246390D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00845809 RMS(Int)= 0.00009299 Iteration 2 RMS(Cart)= 0.00008833 RMS(Int)= 0.00003346 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003346 Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000902 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00001005 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00001098 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00001142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91628 0.00020 0.00000 -0.00029 -0.00029 1.91598 R2 2.73910 0.00068 0.00000 -0.00272 -0.00272 2.73638 R3 1.91513 0.00026 0.00000 -0.00012 -0.00012 1.91500 R4 1.91628 0.00020 0.00000 -0.00029 -0.00029 1.91598 R5 1.91513 0.00026 0.00000 -0.00012 -0.00012 1.91501 A1 1.86397 -0.00044 0.00000 0.00493 0.00489 1.86886 A2 1.88286 -0.00128 0.00000 0.00868 0.00860 1.89146 A3 1.93051 -0.00041 0.00000 0.00601 0.00597 1.93649 A4 1.86397 -0.00044 0.00000 0.00493 0.00489 1.86886 A5 1.93051 -0.00041 0.00000 0.00601 0.00597 1.93648 A6 1.88286 -0.00128 0.00000 0.00868 0.00860 1.89145 D1 2.11185 0.00382 0.00000 0.00000 0.00000 2.11185 D2 -2.12687 0.00182 0.00000 0.01640 0.01642 -2.11045 D3 -2.12686 0.00182 0.00000 0.01640 0.01642 -2.11044 D4 -0.08238 -0.00018 0.00000 0.03280 0.03284 -0.04954 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.016316 0.001800 NO RMS Displacement 0.008488 0.001200 NO Predicted change in Energy=-1.045793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.034897 -0.873265 0.120902 2 7 0 0.111748 -0.021324 0.650690 3 7 0 1.514437 0.021322 1.007675 4 1 0 1.896498 0.873265 0.612446 5 1 0 -0.471952 -0.055425 1.478376 6 1 0 1.631456 0.055427 2.013695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013895 0.000000 3 N 1.996769 1.448031 0.000000 4 H 2.649957 1.996769 1.013895 0.000000 5 H 1.643963 1.013377 2.042839 2.687351 0.000000 6 H 2.687354 2.042838 1.013377 1.643960 2.173288 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.7215036 24.5336052 23.4208971 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3420834051 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.72D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000086 -0.005661 0.000372 Rot= 0.999999 0.000372 -0.000000 -0.001463 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910389716 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000853277 -0.002053076 0.003535550 2 7 0.000847143 0.002866958 -0.003543396 3 7 0.000949849 -0.002866976 -0.003517331 4 1 -0.000940657 0.002052889 0.003512937 5 1 -0.000013164 0.000008581 0.000003236 6 1 0.000010107 -0.000008375 0.000009004 ------------------------------------------------------------------- Cartesian Forces: Max 0.003543396 RMS 0.002079929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004498769 RMS 0.001512980 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 122 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-05 DEPred=-1.05D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 4.35D-02 DXNew= 8.4853D-01 1.3051D-01 Trust test= 9.97D-01 RLast= 4.35D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45331 R2 0.00973 0.32709 R3 0.00386 0.01550 0.44742 R4 0.00778 0.00973 0.00385 0.45331 R5 0.00386 0.01550 0.00190 0.00385 0.44742 A1 -0.00566 0.04774 0.00069 -0.00567 0.00069 A2 0.00497 -0.02261 0.01257 0.00498 0.01257 A3 0.00924 0.05587 0.00965 0.00924 0.00965 A4 -0.00566 0.04774 0.00070 -0.00567 0.00070 A5 0.00924 0.05587 0.00965 0.00924 0.00965 A6 0.00497 -0.02261 0.01257 0.00498 0.01258 D1 -0.01443 -0.05291 -0.00795 -0.01443 -0.00795 D2 -0.00253 -0.00912 -0.00256 -0.00253 -0.00257 D3 -0.00253 -0.00912 -0.00256 -0.00253 -0.00256 D4 0.00936 0.03466 0.00282 0.00936 0.00282 A1 A2 A3 A4 A5 A1 0.16579 A2 -0.01663 0.12826 A3 -0.01661 -0.04072 0.16547 A4 0.00579 -0.01663 -0.01661 0.16579 A5 -0.01661 -0.04072 0.00548 -0.01662 0.16548 A6 -0.01662 -0.03175 -0.04072 -0.01662 -0.04073 D1 0.00145 -0.01244 -0.01253 0.00145 -0.01253 D2 0.00091 -0.00449 -0.00154 0.00091 -0.00154 D3 0.00091 -0.00449 -0.00154 0.00091 -0.00154 D4 0.00037 0.00346 0.00945 0.00037 0.00945 A6 D1 D2 D3 D4 A6 0.12825 D1 -0.01244 0.03199 D2 -0.00449 0.00500 0.00320 D3 -0.00449 0.00500 0.00090 0.00320 D4 0.00346 -0.01970 -0.00320 -0.00320 0.01559 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00937 0.05293 0.13952 0.16000 0.16000 Eigenvalues --- 0.20316 0.38150 0.44553 0.44553 0.44727 Eigenvalues --- 0.473531000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19094048D-08 EMin= 9.37268633D-03 Quartic linear search produced a step of 0.03252. Iteration 1 RMS(Cart)= 0.00029145 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000115 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91598 0.00000 -0.00001 -0.00001 -0.00002 1.91597 R2 2.73638 -0.00000 -0.00009 -0.00016 -0.00025 2.73613 R3 1.91500 0.00001 -0.00000 0.00001 0.00001 1.91501 R4 1.91598 0.00000 -0.00001 -0.00001 -0.00002 1.91597 R5 1.91501 0.00001 -0.00000 0.00001 0.00001 1.91501 A1 1.86886 -0.00071 0.00016 0.00014 0.00030 1.86916 A2 1.89146 -0.00149 0.00028 -0.00007 0.00020 1.89166 A3 1.93649 -0.00067 0.00019 0.00007 0.00026 1.93675 A4 1.86886 -0.00071 0.00016 0.00014 0.00030 1.86916 A5 1.93648 -0.00067 0.00019 0.00007 0.00026 1.93675 A6 1.89145 -0.00149 0.00028 -0.00007 0.00020 1.89166 D1 2.11185 0.00450 0.00000 0.00000 0.00000 2.11185 D2 -2.11045 0.00192 0.00053 0.00003 0.00057 -2.10988 D3 -2.11044 0.00192 0.00053 0.00003 0.00057 -2.10987 D4 -0.04954 -0.00067 0.00107 0.00007 0.00114 -0.04840 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000498 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-3.168369D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0139 -DE/DX = 0.0 ! ! R2 R(2,3) 1.448 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0134 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0139 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0134 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.0779 -DE/DX = -0.0007 ! ! A2 A(1,2,5) 108.3726 -DE/DX = -0.0015 ! ! A3 A(3,2,5) 110.9524 -DE/DX = -0.0007 ! ! A4 A(2,3,4) 107.0779 -DE/DX = -0.0007 ! ! A5 A(2,3,6) 110.9524 -DE/DX = -0.0007 ! ! A6 A(4,3,6) 108.3723 -DE/DX = -0.0015 ! ! D1 D(1,2,3,4) 120.9999 -DE/DX = 0.0045 ! ! D2 D(1,2,3,6) -120.9196 -DE/DX = 0.0019 ! ! D3 D(5,2,3,4) -120.9191 -DE/DX = 0.0019 ! ! D4 D(5,2,3,6) -2.8386 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00274777 RMS(Int)= 0.00288932 Iteration 2 RMS(Cart)= 0.00001067 RMS(Int)= 0.00288930 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00288930 Iteration 1 RMS(Cart)= 0.00112928 RMS(Int)= 0.00118969 Iteration 2 RMS(Cart)= 0.00046488 RMS(Int)= 0.00132616 Iteration 3 RMS(Cart)= 0.00019161 RMS(Int)= 0.00144902 Iteration 4 RMS(Cart)= 0.00007902 RMS(Int)= 0.00150803 Iteration 5 RMS(Cart)= 0.00003259 RMS(Int)= 0.00153359 Iteration 6 RMS(Cart)= 0.00001344 RMS(Int)= 0.00154433 Iteration 7 RMS(Cart)= 0.00000555 RMS(Int)= 0.00154879 Iteration 8 RMS(Cart)= 0.00000229 RMS(Int)= 0.00155064 Iteration 9 RMS(Cart)= 0.00000094 RMS(Int)= 0.00155140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.035329 -0.875713 0.125332 2 7 0 0.112412 -0.019679 0.648158 3 7 0 1.515063 0.019676 1.005134 4 1 0 1.894759 0.875714 0.616544 5 1 0 -0.469391 -0.053621 1.477189 6 1 0 1.629774 0.053623 2.011429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013889 0.000000 3 N 1.994866 1.447899 0.000000 4 H 2.652174 1.994866 1.013889 0.000000 5 H 1.640660 1.013380 2.041144 2.682085 0.000000 6 H 2.682088 2.041144 1.013381 1.640657 2.168735 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.5787338 24.5416138 23.4562039 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3527045961 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.69D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000815 0.002028 -0.003196 Rot= 1.000000 -0.000133 -0.000000 0.000524 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910514598 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000877143 -0.001954616 0.003054342 2 7 0.000425291 0.002110794 -0.003393053 3 7 0.001248362 -0.002110837 -0.003183584 4 1 -0.000689539 0.001954435 0.003101632 5 1 -0.000226796 0.000292652 0.000166288 6 1 0.000119824 -0.000292427 0.000254375 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393053 RMS 0.001832757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003899180 RMS 0.001338674 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 123 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45331 R2 0.00973 0.32709 R3 0.00386 0.01550 0.44742 R4 0.00778 0.00973 0.00385 0.45331 R5 0.00386 0.01550 0.00190 0.00385 0.44742 A1 -0.00566 0.04774 0.00069 -0.00567 0.00069 A2 0.00497 -0.02261 0.01257 0.00498 0.01257 A3 0.00924 0.05587 0.00965 0.00924 0.00965 A4 -0.00566 0.04774 0.00070 -0.00567 0.00070 A5 0.00924 0.05587 0.00965 0.00924 0.00965 A6 0.00497 -0.02261 0.01257 0.00498 0.01258 D1 -0.01443 -0.05291 -0.00795 -0.01443 -0.00795 D2 -0.00253 -0.00912 -0.00256 -0.00253 -0.00257 D3 -0.00253 -0.00912 -0.00256 -0.00253 -0.00256 D4 0.00936 0.03466 0.00282 0.00936 0.00282 A1 A2 A3 A4 A5 A1 0.16579 A2 -0.01663 0.12826 A3 -0.01661 -0.04072 0.16547 A4 0.00579 -0.01663 -0.01661 0.16579 A5 -0.01661 -0.04072 0.00548 -0.01662 0.16548 A6 -0.01662 -0.03175 -0.04072 -0.01662 -0.04073 D1 0.00145 -0.01244 -0.01253 0.00145 -0.01253 D2 0.00091 -0.00449 -0.00154 0.00091 -0.00154 D3 0.00091 -0.00449 -0.00154 0.00091 -0.00154 D4 0.00037 0.00346 0.00945 0.00037 0.00945 A6 D1 D2 D3 D4 A6 0.12825 D1 -0.01244 0.03199 D2 -0.00449 0.00500 0.00320 D3 -0.00449 0.00500 0.00090 0.00320 D4 0.00346 -0.01970 -0.00320 -0.00320 0.01559 ITU= 0 Eigenvalues --- 0.00942 0.05356 0.13939 0.16000 0.16000 Eigenvalues --- 0.20307 0.38152 0.44553 0.44553 0.44729 Eigenvalues --- 0.473561000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.90853330D-05 EMin= 9.41994858D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827622 RMS(Int)= 0.00008891 Iteration 2 RMS(Cart)= 0.00008413 RMS(Int)= 0.00003219 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003219 Iteration 1 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000861 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000959 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00001047 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91597 0.00020 0.00000 -0.00027 -0.00027 1.91570 R2 2.73613 0.00069 0.00000 -0.00262 -0.00262 2.73351 R3 1.91501 0.00026 0.00000 -0.00009 -0.00009 1.91492 R4 1.91597 0.00020 0.00000 -0.00027 -0.00027 1.91570 R5 1.91501 0.00026 0.00000 -0.00009 -0.00009 1.91492 A1 1.86633 -0.00046 0.00000 0.00484 0.00480 1.87113 A2 1.88590 -0.00130 0.00000 0.00839 0.00831 1.89422 A3 1.93413 -0.00042 0.00000 0.00582 0.00579 1.93992 A4 1.86633 -0.00046 0.00000 0.00484 0.00480 1.87113 A5 1.93413 -0.00042 0.00000 0.00582 0.00579 1.93992 A6 1.88590 -0.00130 0.00000 0.00839 0.00831 1.89421 D1 2.12930 0.00390 0.00000 0.00000 0.00000 2.12930 D2 -2.10246 0.00184 0.00000 0.01606 0.01608 -2.08638 D3 -2.10245 0.00184 0.00000 0.01606 0.01608 -2.08637 D4 -0.05103 -0.00022 0.00000 0.03212 0.03216 -0.01887 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.015882 0.001800 NO RMS Displacement 0.008305 0.001200 NO Predicted change in Energy=-9.952233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.034197 -0.880596 0.126789 2 7 0 0.113123 -0.024117 0.648723 3 7 0 1.514169 0.024114 1.005290 4 1 0 1.893069 0.880597 0.617282 5 1 0 -0.473787 -0.045216 1.474518 6 1 0 1.634912 0.045218 2.011184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013744 0.000000 3 N 1.996923 1.446511 0.000000 4 H 2.656453 1.996923 1.013744 0.000000 5 H 1.645440 1.013334 2.043759 2.682162 0.000000 6 H 2.682164 2.043758 1.013335 1.645438 2.177797 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.9197268 24.5378304 23.4622167 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3595667301 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.77D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000108 -0.005497 0.000456 Rot= 0.999999 0.000361 -0.000000 -0.001420 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910524478 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000857107 -0.002038126 0.003584494 2 7 0.000846005 0.002855797 -0.003593251 3 7 0.000974670 -0.002855817 -0.003560529 4 1 -0.000960624 0.002037812 0.003557690 5 1 -0.000012469 0.000007306 0.000003038 6 1 0.000009525 -0.000006973 0.000008558 ------------------------------------------------------------------- Cartesian Forces: Max 0.003593251 RMS 0.002095445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004547530 RMS 0.001526985 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 123 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.88D-06 DEPred=-9.95D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 4.25D-02 DXNew= 8.4853D-01 1.2761D-01 Trust test= 9.93D-01 RLast= 4.25D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45330 R2 0.00980 0.32760 R3 0.00378 0.01535 0.44725 R4 0.00778 0.00980 0.00378 0.45330 R5 0.00378 0.01535 0.00172 0.00378 0.44724 A1 -0.00579 0.04743 0.00045 -0.00579 0.00045 A2 0.00491 -0.02273 0.01243 0.00492 0.01244 A3 0.00921 0.05587 0.00952 0.00921 0.00953 A4 -0.00578 0.04743 0.00045 -0.00579 0.00045 A5 0.00921 0.05587 0.00952 0.00921 0.00953 A6 0.00491 -0.02274 0.01244 0.00492 0.01244 D1 -0.01427 -0.05265 -0.00754 -0.01427 -0.00754 D2 -0.00246 -0.00890 -0.00244 -0.00246 -0.00244 D3 -0.00246 -0.00891 -0.00244 -0.00246 -0.00244 D4 0.00936 0.03484 0.00266 0.00936 0.00266 A1 A2 A3 A4 A5 A1 0.16547 A2 -0.01681 0.12815 A3 -0.01680 -0.04081 0.16541 A4 0.00547 -0.01681 -0.01680 0.16548 A5 -0.01680 -0.04082 0.00541 -0.01680 0.16541 A6 -0.01680 -0.03185 -0.04082 -0.01681 -0.04082 D1 0.00204 -0.01212 -0.01226 0.00204 -0.01226 D2 0.00106 -0.00440 -0.00143 0.00106 -0.00143 D3 0.00107 -0.00440 -0.00144 0.00107 -0.00144 D4 0.00009 0.00333 0.00939 0.00009 0.00939 A6 D1 D2 D3 D4 A6 0.12814 D1 -0.01212 0.03104 D2 -0.00439 0.00469 0.00313 D3 -0.00440 0.00469 0.00083 0.00313 D4 0.00333 -0.01936 -0.00303 -0.00303 0.01560 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00932 0.05235 0.13974 0.16000 0.16000 Eigenvalues --- 0.20311 0.38182 0.44553 0.44553 0.44710 Eigenvalues --- 0.473281000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01536634D-08 EMin= 9.31709915D-03 Quartic linear search produced a step of 0.02741. Iteration 1 RMS(Cart)= 0.00024075 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91570 0.00000 -0.00001 -0.00001 -0.00001 1.91569 R2 2.73351 -0.00000 -0.00007 -0.00014 -0.00021 2.73330 R3 1.91492 0.00001 -0.00000 0.00001 0.00001 1.91493 R4 1.91570 0.00000 -0.00001 -0.00001 -0.00001 1.91569 R5 1.91492 0.00001 -0.00000 0.00001 0.00001 1.91493 A1 1.87113 -0.00072 0.00013 0.00013 0.00026 1.87140 A2 1.89422 -0.00149 0.00023 -0.00007 0.00015 1.89437 A3 1.93992 -0.00067 0.00016 0.00006 0.00022 1.94014 A4 1.87113 -0.00072 0.00013 0.00013 0.00026 1.87139 A5 1.93992 -0.00067 0.00016 0.00006 0.00022 1.94014 A6 1.89421 -0.00149 0.00023 -0.00007 0.00015 1.89436 D1 2.12930 0.00455 0.00000 0.00000 0.00000 2.12930 D2 -2.08638 0.00193 0.00044 0.00003 0.00047 -2.08591 D3 -2.08637 0.00193 0.00044 0.00003 0.00047 -2.08590 D4 -0.01887 -0.00069 0.00088 0.00005 0.00094 -0.01793 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000397 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-2.561787D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0137 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4465 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0133 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0137 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0133 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.2079 -DE/DX = -0.0007 ! ! A2 A(1,2,5) 108.5306 -DE/DX = -0.0015 ! ! A3 A(3,2,5) 111.1491 -DE/DX = -0.0007 ! ! A4 A(2,3,4) 107.2078 -DE/DX = -0.0007 ! ! A5 A(2,3,6) 111.149 -DE/DX = -0.0007 ! ! A6 A(4,3,6) 108.5303 -DE/DX = -0.0015 ! ! D1 D(1,2,3,4) 121.9999 -DE/DX = 0.0045 ! ! D2 D(1,2,3,6) -119.5408 -DE/DX = 0.0019 ! ! D3 D(5,2,3,4) -119.5404 -DE/DX = 0.0019 ! ! D4 D(5,2,3,6) -1.0811 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00275859 RMS(Int)= 0.00288294 Iteration 2 RMS(Cart)= 0.00001068 RMS(Int)= 0.00288292 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00288292 Iteration 1 RMS(Cart)= 0.00112873 RMS(Int)= 0.00118187 Iteration 2 RMS(Cart)= 0.00046262 RMS(Int)= 0.00131727 Iteration 3 RMS(Cart)= 0.00018985 RMS(Int)= 0.00143858 Iteration 4 RMS(Cart)= 0.00007795 RMS(Int)= 0.00149657 Iteration 5 RMS(Cart)= 0.00003201 RMS(Int)= 0.00152157 Iteration 6 RMS(Cart)= 0.00001315 RMS(Int)= 0.00153202 Iteration 7 RMS(Cart)= 0.00000540 RMS(Int)= 0.00153635 Iteration 8 RMS(Cart)= 0.00000222 RMS(Int)= 0.00153813 Iteration 9 RMS(Cart)= 0.00000091 RMS(Int)= 0.00153886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.034614 -0.882978 0.131228 2 7 0 0.113777 -0.022464 0.646167 3 7 0 1.514816 0.022461 1.002732 4 1 0 1.891313 0.882979 0.621380 5 1 0 -0.471171 -0.043485 1.473362 6 1 0 1.633167 0.043487 2.008917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013739 0.000000 3 N 1.995012 1.446398 0.000000 4 H 2.658580 1.995012 1.013740 0.000000 5 H 1.642149 1.013340 2.042054 2.676852 0.000000 6 H 2.676854 2.042054 1.013340 1.642147 2.173159 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.7703481 24.5458865 23.4972234 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3699689865 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.73D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000821 0.002034 -0.003221 Rot= 1.000000 -0.000134 0.000000 0.000525 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910650392 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000881794 -0.001944955 0.003106155 2 7 0.000419950 0.002110540 -0.003442043 3 7 0.001276450 -0.002110595 -0.003223999 4 1 -0.000710141 0.001944653 0.003149290 5 1 -0.000226057 0.000287287 0.000161085 6 1 0.000121592 -0.000286930 0.000249512 ------------------------------------------------------------------- Cartesian Forces: Max 0.003442043 RMS 0.001851247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003950691 RMS 0.001353605 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 124 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45330 R2 0.00980 0.32760 R3 0.00378 0.01535 0.44725 R4 0.00778 0.00980 0.00378 0.45330 R5 0.00378 0.01535 0.00172 0.00378 0.44724 A1 -0.00579 0.04743 0.00045 -0.00579 0.00045 A2 0.00491 -0.02273 0.01243 0.00492 0.01244 A3 0.00921 0.05587 0.00952 0.00921 0.00953 A4 -0.00578 0.04743 0.00045 -0.00579 0.00045 A5 0.00921 0.05587 0.00952 0.00921 0.00953 A6 0.00491 -0.02274 0.01244 0.00492 0.01244 D1 -0.01427 -0.05265 -0.00754 -0.01427 -0.00754 D2 -0.00246 -0.00890 -0.00244 -0.00246 -0.00244 D3 -0.00246 -0.00891 -0.00244 -0.00246 -0.00244 D4 0.00936 0.03484 0.00266 0.00936 0.00266 A1 A2 A3 A4 A5 A1 0.16547 A2 -0.01681 0.12815 A3 -0.01680 -0.04081 0.16541 A4 0.00547 -0.01681 -0.01680 0.16548 A5 -0.01680 -0.04082 0.00541 -0.01680 0.16541 A6 -0.01680 -0.03185 -0.04082 -0.01681 -0.04082 D1 0.00204 -0.01212 -0.01226 0.00204 -0.01226 D2 0.00106 -0.00440 -0.00143 0.00106 -0.00143 D3 0.00107 -0.00440 -0.00144 0.00107 -0.00144 D4 0.00009 0.00333 0.00939 0.00009 0.00939 A6 D1 D2 D3 D4 A6 0.12814 D1 -0.01212 0.03104 D2 -0.00439 0.00469 0.00313 D3 -0.00440 0.00469 0.00083 0.00313 D4 0.00333 -0.01936 -0.00303 -0.00303 0.01560 ITU= 0 Eigenvalues --- 0.00936 0.05299 0.13961 0.16000 0.16000 Eigenvalues --- 0.20302 0.38184 0.44553 0.44553 0.44711 Eigenvalues --- 0.473301000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.81193643D-05 EMin= 9.36298293D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00806511 RMS(Int)= 0.00008428 Iteration 2 RMS(Cart)= 0.00007945 RMS(Int)= 0.00003067 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003067 Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000907 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000990 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91569 0.00020 0.00000 -0.00025 -0.00025 1.91544 R2 2.73330 0.00070 0.00000 -0.00250 -0.00250 2.73080 R3 1.91493 0.00026 0.00000 -0.00005 -0.00005 1.91488 R4 1.91569 0.00020 0.00000 -0.00025 -0.00025 1.91544 R5 1.91494 0.00026 0.00000 -0.00005 -0.00005 1.91488 A1 1.86855 -0.00047 0.00000 0.00473 0.00469 1.87325 A2 1.88867 -0.00131 0.00000 0.00809 0.00801 1.89668 A3 1.93751 -0.00044 0.00000 0.00561 0.00558 1.94310 A4 1.86855 -0.00047 0.00000 0.00473 0.00469 1.87325 A5 1.93751 -0.00044 0.00000 0.00562 0.00558 1.94309 A6 1.88866 -0.00131 0.00000 0.00809 0.00801 1.89667 D1 2.14675 0.00395 0.00000 0.00000 0.00000 2.14675 D2 -2.07852 0.00185 0.00000 0.01566 0.01568 -2.06284 D3 -2.07851 0.00185 0.00000 0.01566 0.01568 -2.06284 D4 -0.02060 -0.00024 0.00000 0.03131 0.03135 0.01075 Item Value Threshold Converged? Maximum Force 0.000695 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.015394 0.001800 NO RMS Displacement 0.008092 0.001200 NO Predicted change in Energy=-9.447876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033539 -0.887698 0.132704 2 7 0 0.114454 -0.026760 0.646785 3 7 0 1.513926 0.026759 1.002952 4 1 0 1.889663 0.887699 0.622163 5 1 0 -0.475495 -0.035339 1.470612 6 1 0 1.638279 0.035341 2.008569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013605 0.000000 3 N 1.997050 1.445075 0.000000 4 H 2.662764 1.997051 1.013606 0.000000 5 H 1.646767 1.013313 2.044592 2.676908 0.000000 6 H 2.676910 2.044592 1.013313 1.646764 2.182300 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.1017166 24.5405204 23.5031353 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3760987632 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.81D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000127 -0.005316 0.000530 Rot= 0.999999 0.000350 -0.000000 -0.001373 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910659736 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000856509 -0.002010897 0.003612551 2 7 0.000840836 0.002826782 -0.003622076 3 7 0.000992975 -0.002826812 -0.003583326 4 1 -0.000974496 0.002010472 0.003581994 5 1 -0.000011646 0.000006054 0.000002816 6 1 0.000008839 -0.000005600 0.000008040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003622076 RMS 0.002098740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004569460 RMS 0.001532120 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 124 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.34D-06 DEPred=-9.45D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 8.4853D-01 1.2426D-01 Trust test= 9.89D-01 RLast= 4.14D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45329 R2 0.00982 0.32793 R3 0.00370 0.01514 0.44705 R4 0.00777 0.00982 0.00369 0.45329 R5 0.00370 0.01514 0.00153 0.00369 0.44705 A1 -0.00591 0.04709 0.00020 -0.00592 0.00020 A2 0.00485 -0.02289 0.01229 0.00485 0.01230 A3 0.00917 0.05585 0.00940 0.00918 0.00941 A4 -0.00591 0.04709 0.00021 -0.00592 0.00021 A5 0.00918 0.05585 0.00940 0.00918 0.00941 A6 0.00485 -0.02290 0.01229 0.00485 0.01230 D1 -0.01409 -0.05224 -0.00709 -0.01409 -0.00709 D2 -0.00237 -0.00863 -0.00231 -0.00237 -0.00231 D3 -0.00237 -0.00864 -0.00230 -0.00237 -0.00230 D4 0.00935 0.03497 0.00248 0.00935 0.00248 A1 A2 A3 A4 A5 A1 0.16517 A2 -0.01699 0.12805 A3 -0.01697 -0.04090 0.16535 A4 0.00517 -0.01699 -0.01697 0.16517 A5 -0.01697 -0.04091 0.00535 -0.01697 0.16536 A6 -0.01698 -0.03195 -0.04091 -0.01698 -0.04092 D1 0.00261 -0.01180 -0.01199 0.00261 -0.01199 D2 0.00121 -0.00430 -0.00132 0.00121 -0.00132 D3 0.00122 -0.00430 -0.00133 0.00122 -0.00133 D4 -0.00018 0.00320 0.00934 -0.00017 0.00934 A6 D1 D2 D3 D4 A6 0.12804 D1 -0.01179 0.03004 D2 -0.00430 0.00436 0.00306 D3 -0.00430 0.00437 0.00076 0.00306 D4 0.00320 -0.01900 -0.00284 -0.00284 0.01562 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00932 0.05181 0.13993 0.16000 0.16000 Eigenvalues --- 0.20305 0.38206 0.44553 0.44553 0.44690 Eigenvalues --- 0.472951000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.31529270D-03 Quartic linear search produced a step of 0.02219. Iteration 1 RMS(Cart)= 0.00019048 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91544 0.00000 -0.00001 -0.00000 -0.00001 1.91543 R2 2.73080 -0.00000 -0.00006 -0.00012 -0.00018 2.73062 R3 1.91488 0.00001 -0.00000 0.00001 0.00001 1.91490 R4 1.91544 0.00000 -0.00001 -0.00000 -0.00001 1.91543 R5 1.91488 0.00001 -0.00000 0.00001 0.00001 1.91490 A1 1.87325 -0.00073 0.00010 0.00012 0.00023 1.87347 A2 1.89668 -0.00148 0.00018 -0.00007 0.00010 1.89678 A3 1.94310 -0.00068 0.00012 0.00005 0.00018 1.94327 A4 1.87325 -0.00073 0.00010 0.00012 0.00023 1.87347 A5 1.94309 -0.00068 0.00012 0.00005 0.00018 1.94327 A6 1.89667 -0.00148 0.00018 -0.00007 0.00010 1.89678 D1 2.14675 0.00457 0.00000 0.00000 0.00000 2.14675 D2 -2.06284 0.00193 0.00035 0.00002 0.00037 -2.06247 D3 -2.06284 0.00193 0.00035 0.00002 0.00037 -2.06247 D4 0.01075 -0.00070 0.00070 0.00004 0.00074 0.01149 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-2.015438D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0136 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4451 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0133 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0136 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0133 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.3291 -DE/DX = -0.0007 ! ! A2 A(1,2,5) 108.6717 -DE/DX = -0.0015 ! ! A3 A(3,2,5) 111.3312 -DE/DX = -0.0007 ! ! A4 A(2,3,4) 107.3291 -DE/DX = -0.0007 ! ! A5 A(2,3,6) 111.3311 -DE/DX = -0.0007 ! ! A6 A(4,3,6) 108.6714 -DE/DX = -0.0015 ! ! D1 D(1,2,3,4) 122.9999 -DE/DX = 0.0046 ! ! D2 D(1,2,3,6) -118.1922 -DE/DX = 0.0019 ! ! D3 D(5,2,3,4) -118.1918 -DE/DX = 0.0019 ! ! D4 D(5,2,3,6) 0.6161 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00276893 RMS(Int)= 0.00287699 Iteration 2 RMS(Cart)= 0.00001068 RMS(Int)= 0.00287697 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00287697 Iteration 1 RMS(Cart)= 0.00112830 RMS(Int)= 0.00117460 Iteration 2 RMS(Cart)= 0.00046056 RMS(Int)= 0.00130901 Iteration 3 RMS(Cart)= 0.00018823 RMS(Int)= 0.00142890 Iteration 4 RMS(Cart)= 0.00007697 RMS(Int)= 0.00148594 Iteration 5 RMS(Cart)= 0.00003148 RMS(Int)= 0.00151043 Iteration 6 RMS(Cart)= 0.00001288 RMS(Int)= 0.00152063 Iteration 7 RMS(Cart)= 0.00000527 RMS(Int)= 0.00152483 Iteration 8 RMS(Cart)= 0.00000215 RMS(Int)= 0.00152655 Iteration 9 RMS(Cart)= 0.00000088 RMS(Int)= 0.00152726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033940 -0.890015 0.137152 2 7 0 0.115097 -0.025101 0.644204 3 7 0 1.514595 0.025099 1.000377 4 1 0 1.887890 0.890015 0.626261 5 1 0 -0.472824 -0.033679 1.469487 6 1 0 1.636471 0.033681 2.006305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013603 0.000000 3 N 1.995132 1.444982 0.000000 4 H 2.664800 1.995132 1.013604 0.000000 5 H 1.643486 1.013320 2.042879 2.671556 0.000000 6 H 2.671557 2.042878 1.013320 1.643484 2.177576 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.9459289 24.5486287 23.5378236 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3862836615 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.77D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000828 0.002039 -0.003247 Rot= 1.000000 -0.000134 0.000000 0.000527 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910785915 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000881968 -0.001923152 0.003136875 2 7 0.000410691 0.002092033 -0.003470237 3 7 0.001298052 -0.002092103 -0.003244291 4 1 -0.000724606 0.001922743 0.003176309 5 1 -0.000225326 0.000282433 0.000156309 6 1 0.000123157 -0.000281955 0.000245034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003470237 RMS 0.001857598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003975387 RMS 0.001359820 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 125 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45329 R2 0.00982 0.32793 R3 0.00370 0.01514 0.44705 R4 0.00777 0.00982 0.00369 0.45329 R5 0.00370 0.01514 0.00153 0.00369 0.44705 A1 -0.00591 0.04709 0.00020 -0.00592 0.00020 A2 0.00485 -0.02289 0.01229 0.00485 0.01230 A3 0.00917 0.05585 0.00940 0.00918 0.00941 A4 -0.00591 0.04709 0.00021 -0.00592 0.00021 A5 0.00918 0.05585 0.00940 0.00918 0.00941 A6 0.00485 -0.02290 0.01229 0.00485 0.01230 D1 -0.01409 -0.05224 -0.00709 -0.01409 -0.00709 D2 -0.00237 -0.00863 -0.00231 -0.00237 -0.00231 D3 -0.00237 -0.00864 -0.00230 -0.00237 -0.00230 D4 0.00935 0.03497 0.00248 0.00935 0.00248 A1 A2 A3 A4 A5 A1 0.16517 A2 -0.01699 0.12805 A3 -0.01697 -0.04090 0.16535 A4 0.00517 -0.01699 -0.01697 0.16517 A5 -0.01697 -0.04091 0.00535 -0.01697 0.16536 A6 -0.01698 -0.03195 -0.04091 -0.01698 -0.04092 D1 0.00261 -0.01180 -0.01199 0.00261 -0.01199 D2 0.00121 -0.00430 -0.00132 0.00121 -0.00132 D3 0.00122 -0.00430 -0.00133 0.00122 -0.00133 D4 -0.00018 0.00320 0.00934 -0.00017 0.00934 A6 D1 D2 D3 D4 A6 0.12804 D1 -0.01179 0.03004 D2 -0.00430 0.00436 0.00306 D3 -0.00430 0.00437 0.00076 0.00306 D4 0.00320 -0.01900 -0.00284 -0.00284 0.01562 ITU= 0 Eigenvalues --- 0.00936 0.05247 0.13980 0.16000 0.16000 Eigenvalues --- 0.20296 0.38208 0.44553 0.44553 0.44691 Eigenvalues --- 0.472971000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.71679709D-05 EMin= 9.35986160D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00782688 RMS(Int)= 0.00007920 Iteration 2 RMS(Cart)= 0.00007439 RMS(Int)= 0.00002894 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002894 Iteration 1 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000764 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000851 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000928 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91543 0.00020 0.00000 -0.00023 -0.00023 1.91520 R2 2.73062 0.00070 0.00000 -0.00236 -0.00236 2.72826 R3 1.91490 0.00026 0.00000 -0.00001 -0.00001 1.91488 R4 1.91543 0.00020 0.00000 -0.00023 -0.00023 1.91520 R5 1.91490 0.00026 0.00000 -0.00001 -0.00001 1.91488 A1 1.87063 -0.00048 0.00000 0.00460 0.00456 1.87519 A2 1.89113 -0.00131 0.00000 0.00777 0.00770 1.89883 A3 1.94065 -0.00045 0.00000 0.00539 0.00536 1.94600 A4 1.87063 -0.00048 0.00000 0.00460 0.00457 1.87519 A5 1.94064 -0.00045 0.00000 0.00539 0.00536 1.94600 A6 1.89113 -0.00131 0.00000 0.00777 0.00770 1.89883 D1 2.16421 0.00398 0.00000 0.00000 0.00000 2.16421 D2 -2.05510 0.00186 0.00000 0.01520 0.01522 -2.03988 D3 -2.05510 0.00186 0.00000 0.01520 0.01522 -2.03988 D4 0.00878 -0.00026 0.00000 0.03040 0.03043 0.03921 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.014858 0.001800 NO RMS Displacement 0.007853 0.001200 NO Predicted change in Energy=-8.946765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.032926 -0.894560 0.138634 2 7 0 0.115733 -0.029244 0.644866 3 7 0 1.513719 0.029243 1.000654 4 1 0 1.886291 0.894560 0.627078 5 1 0 -0.477060 -0.025817 1.466685 6 1 0 1.641531 0.025818 2.005868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013480 0.000000 3 N 1.997148 1.443735 0.000000 4 H 2.668880 1.997149 1.013481 0.000000 5 H 1.647934 1.013312 2.045340 2.671603 0.000000 6 H 2.671603 2.045340 1.013312 1.647932 2.186735 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.2658089 24.5416051 23.5433539 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3915417636 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.86D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000144 -0.005119 0.000593 Rot= 0.999999 0.000337 0.000000 -0.001323 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910794732 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000851591 -0.001972135 0.003619690 2 7 0.000831877 0.002780738 -0.003629843 3 7 0.001004543 -0.002780792 -0.003585833 4 1 -0.000982172 0.001971632 0.003585880 5 1 -0.000010753 0.000004884 0.000002605 6 1 0.000008096 -0.000004328 0.000007499 ------------------------------------------------------------------- Cartesian Forces: Max 0.003629843 RMS 0.002090028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004564678 RMS 0.001528484 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 125 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.82D-06 DEPred=-8.95D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 8.4853D-01 1.2047D-01 Trust test= 9.85D-01 RLast= 4.02D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45327 R2 0.00981 0.32809 R3 0.00360 0.01487 0.44684 R4 0.00774 0.00981 0.00360 0.45327 R5 0.00360 0.01488 0.00132 0.00360 0.44684 A1 -0.00604 0.04673 -0.00004 -0.00604 -0.00004 A2 0.00478 -0.02309 0.01215 0.00478 0.01215 A3 0.00914 0.05581 0.00928 0.00915 0.00928 A4 -0.00604 0.04672 -0.00004 -0.00604 -0.00004 A5 0.00914 0.05581 0.00928 0.00915 0.00928 A6 0.00478 -0.02310 0.01215 0.00478 0.01216 D1 -0.01388 -0.05169 -0.00663 -0.01388 -0.00663 D2 -0.00227 -0.00832 -0.00216 -0.00227 -0.00216 D3 -0.00228 -0.00833 -0.00216 -0.00228 -0.00216 D4 0.00933 0.03504 0.00231 0.00933 0.00231 A1 A2 A3 A4 A5 A1 0.16489 A2 -0.01716 0.12795 A3 -0.01712 -0.04099 0.16531 A4 0.00489 -0.01716 -0.01713 0.16489 A5 -0.01713 -0.04100 0.00531 -0.01713 0.16531 A6 -0.01715 -0.03205 -0.04100 -0.01715 -0.04100 D1 0.00317 -0.01148 -0.01173 0.00317 -0.01173 D2 0.00137 -0.00420 -0.00121 0.00137 -0.00121 D3 0.00138 -0.00420 -0.00121 0.00138 -0.00121 D4 -0.00042 0.00307 0.00931 -0.00042 0.00931 A6 D1 D2 D3 D4 A6 0.12794 D1 -0.01147 0.02900 D2 -0.00420 0.00403 0.00300 D3 -0.00420 0.00404 0.00070 0.00300 D4 0.00307 -0.01863 -0.00264 -0.00264 0.01565 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00936 0.05131 0.14009 0.16000 0.16000 Eigenvalues --- 0.20297 0.38221 0.44553 0.44553 0.44668 Eigenvalues --- 0.472551000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.36383593D-03 Quartic linear search produced a step of 0.01710. Iteration 1 RMS(Cart)= 0.00014377 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91520 0.00000 -0.00000 -0.00000 -0.00001 1.91519 R2 2.72826 -0.00000 -0.00004 -0.00010 -0.00014 2.72812 R3 1.91488 0.00001 -0.00000 0.00001 0.00001 1.91490 R4 1.91520 0.00000 -0.00000 -0.00000 -0.00001 1.91520 R5 1.91488 0.00001 -0.00000 0.00001 0.00001 1.91490 A1 1.87519 -0.00073 0.00008 0.00011 0.00019 1.87538 A2 1.89883 -0.00147 0.00013 -0.00007 0.00006 1.89889 A3 1.94600 -0.00068 0.00009 0.00005 0.00014 1.94614 A4 1.87519 -0.00073 0.00008 0.00011 0.00019 1.87538 A5 1.94600 -0.00068 0.00009 0.00005 0.00014 1.94614 A6 1.89883 -0.00147 0.00013 -0.00007 0.00006 1.89889 D1 2.16421 0.00456 0.00000 0.00000 0.00000 2.16421 D2 -2.03988 0.00192 0.00026 0.00001 0.00027 -2.03961 D3 -2.03988 0.00192 0.00026 0.00001 0.00027 -2.03961 D4 0.03921 -0.00072 0.00052 0.00002 0.00055 0.03976 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.551385D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0135 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4437 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0133 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0135 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0133 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.4406 -DE/DX = -0.0007 ! ! A2 A(1,2,5) 108.795 -DE/DX = -0.0015 ! ! A3 A(3,2,5) 111.4978 -DE/DX = -0.0007 ! ! A4 A(2,3,4) 107.4406 -DE/DX = -0.0007 ! ! A5 A(2,3,6) 111.4978 -DE/DX = -0.0007 ! ! A6 A(4,3,6) 108.7947 -DE/DX = -0.0015 ! ! D1 D(1,2,3,4) 123.9999 -DE/DX = 0.0046 ! ! D2 D(1,2,3,6) -116.8768 -DE/DX = 0.0019 ! ! D3 D(5,2,3,4) -116.8765 -DE/DX = 0.0019 ! ! D4 D(5,2,3,6) 2.2468 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00277875 RMS(Int)= 0.00287153 Iteration 2 RMS(Cart)= 0.00001069 RMS(Int)= 0.00287151 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00287151 Iteration 1 RMS(Cart)= 0.00112801 RMS(Int)= 0.00116795 Iteration 2 RMS(Cart)= 0.00045871 RMS(Int)= 0.00130146 Iteration 3 RMS(Cart)= 0.00018678 RMS(Int)= 0.00142005 Iteration 4 RMS(Cart)= 0.00007609 RMS(Int)= 0.00147624 Iteration 5 RMS(Cart)= 0.00003100 RMS(Int)= 0.00150026 Iteration 6 RMS(Cart)= 0.00001263 RMS(Int)= 0.00151023 Iteration 7 RMS(Cart)= 0.00000515 RMS(Int)= 0.00151432 Iteration 8 RMS(Cart)= 0.00000210 RMS(Int)= 0.00151599 Iteration 9 RMS(Cart)= 0.00000086 RMS(Int)= 0.00151667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033311 -0.896813 0.143091 2 7 0 0.116367 -0.027580 0.642260 3 7 0 1.514408 0.027578 0.998062 4 1 0 1.884499 0.896813 0.631176 5 1 0 -0.474338 -0.024226 1.465591 6 1 0 1.639664 0.024227 2.003606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013479 0.000000 3 N 1.995222 1.443660 0.000000 4 H 2.670827 1.995223 1.013480 0.000000 5 H 1.644664 1.013320 2.043619 2.666209 0.000000 6 H 2.666209 2.043618 1.013320 1.644662 2.181928 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.1039620 24.5497809 23.5777227 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4015220075 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.82D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000834 0.002041 -0.003274 Rot= 1.000000 -0.000134 0.000000 0.000527 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910920427 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000877854 -0.001889989 0.003146545 2 7 0.000397763 0.002056098 -0.003477634 3 7 0.001312948 -0.002056188 -0.003244590 4 1 -0.000732797 0.001889504 0.003182823 5 1 -0.000224617 0.000278144 0.000151937 6 1 0.000124557 -0.000277569 0.000240920 ------------------------------------------------------------------- Cartesian Forces: Max 0.003477634 RMS 0.001852046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003973479 RMS 0.001357441 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 126 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45327 R2 0.00981 0.32809 R3 0.00360 0.01487 0.44684 R4 0.00774 0.00981 0.00360 0.45327 R5 0.00360 0.01488 0.00132 0.00360 0.44684 A1 -0.00604 0.04673 -0.00004 -0.00604 -0.00004 A2 0.00478 -0.02309 0.01215 0.00478 0.01215 A3 0.00914 0.05581 0.00928 0.00915 0.00928 A4 -0.00604 0.04672 -0.00004 -0.00604 -0.00004 A5 0.00914 0.05581 0.00928 0.00915 0.00928 A6 0.00478 -0.02310 0.01215 0.00478 0.01216 D1 -0.01388 -0.05169 -0.00663 -0.01388 -0.00663 D2 -0.00227 -0.00832 -0.00216 -0.00227 -0.00216 D3 -0.00228 -0.00833 -0.00216 -0.00228 -0.00216 D4 0.00933 0.03504 0.00231 0.00933 0.00231 A1 A2 A3 A4 A5 A1 0.16489 A2 -0.01716 0.12795 A3 -0.01712 -0.04099 0.16531 A4 0.00489 -0.01716 -0.01713 0.16489 A5 -0.01713 -0.04100 0.00531 -0.01713 0.16531 A6 -0.01715 -0.03205 -0.04100 -0.01715 -0.04100 D1 0.00317 -0.01148 -0.01173 0.00317 -0.01173 D2 0.00137 -0.00420 -0.00121 0.00137 -0.00121 D3 0.00138 -0.00420 -0.00121 0.00138 -0.00121 D4 -0.00042 0.00307 0.00931 -0.00042 0.00931 A6 D1 D2 D3 D4 A6 0.12794 D1 -0.01147 0.02900 D2 -0.00420 0.00403 0.00300 D3 -0.00420 0.00404 0.00070 0.00300 D4 0.00307 -0.01863 -0.00264 -0.00264 0.01565 ITU= 0 Eigenvalues --- 0.00941 0.05199 0.13997 0.16000 0.16000 Eigenvalues --- 0.20288 0.38223 0.44553 0.44553 0.44669 Eigenvalues --- 0.472571000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.62528363D-05 EMin= 9.40715325D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00757015 RMS(Int)= 0.00007389 Iteration 2 RMS(Cart)= 0.00006916 RMS(Int)= 0.00002709 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002709 Iteration 1 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000712 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000793 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000864 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91520 0.00020 0.00000 -0.00021 -0.00021 1.91499 R2 2.72812 0.00071 0.00000 -0.00220 -0.00220 2.72593 R3 1.91490 0.00026 0.00000 0.00002 0.00002 1.91492 R4 1.91520 0.00020 0.00000 -0.00021 -0.00021 1.91499 R5 1.91490 0.00026 0.00000 0.00002 0.00002 1.91492 A1 1.87253 -0.00048 0.00000 0.00445 0.00442 1.87695 A2 1.89329 -0.00130 0.00000 0.00744 0.00738 1.90067 A3 1.94351 -0.00045 0.00000 0.00516 0.00513 1.94864 A4 1.87253 -0.00048 0.00000 0.00446 0.00442 1.87696 A5 1.94351 -0.00045 0.00000 0.00516 0.00513 1.94864 A6 1.89328 -0.00130 0.00000 0.00744 0.00738 1.90066 D1 2.18166 0.00397 0.00000 0.00000 0.00000 2.18166 D2 -2.03226 0.00185 0.00000 0.01470 0.01472 -2.01754 D3 -2.03225 0.00185 0.00000 0.01470 0.01472 -2.01754 D4 0.03701 -0.00028 0.00000 0.02940 0.02944 0.06645 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.014292 0.001800 NO RMS Displacement 0.007594 0.001200 NO Predicted change in Energy=-8.461301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.032361 -0.901176 0.144568 2 7 0 0.116959 -0.031562 0.642956 3 7 0 1.513555 0.031561 0.998390 4 1 0 1.882959 0.901176 0.632019 5 1 0 -0.478473 -0.016663 1.462759 6 1 0 1.644649 0.016664 2.003095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013368 0.000000 3 N 1.997215 1.442498 0.000000 4 H 2.674796 1.997217 1.013369 0.000000 5 H 1.648941 1.013331 2.046006 2.666256 0.000000 6 H 2.666255 2.046006 1.013331 1.648940 2.191055 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.4109635 24.5410675 23.5826321 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4058039973 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.89D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000158 -0.004914 0.000646 Rot= 0.999999 0.000323 0.000000 -0.001270 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910928740 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000842651 -0.001922876 0.003606495 2 7 0.000819479 0.002718922 -0.003617124 3 7 0.001009342 -0.002719010 -0.003568726 4 1 -0.000983677 0.001922339 0.003570004 5 1 -0.000009815 0.000003808 0.000002407 6 1 0.000007322 -0.000003183 0.000006944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003617124 RMS 0.002069860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004534094 RMS 0.001516428 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 126 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.31D-06 DEPred=-8.46D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 8.4853D-01 1.1640D-01 Trust test= 9.82D-01 RLast= 3.88D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45324 R2 0.00975 0.32806 R3 0.00349 0.01456 0.44662 R4 0.00771 0.00975 0.00349 0.45324 R5 0.00349 0.01456 0.00110 0.00349 0.44662 A1 -0.00616 0.04635 -0.00028 -0.00617 -0.00028 A2 0.00471 -0.02331 0.01200 0.00471 0.01201 A3 0.00911 0.05576 0.00916 0.00911 0.00916 A4 -0.00616 0.04634 -0.00028 -0.00617 -0.00028 A5 0.00911 0.05575 0.00916 0.00912 0.00916 A6 0.00471 -0.02332 0.01201 0.00471 0.01201 D1 -0.01365 -0.05104 -0.00615 -0.01366 -0.00615 D2 -0.00217 -0.00798 -0.00201 -0.00217 -0.00201 D3 -0.00217 -0.00798 -0.00201 -0.00218 -0.00201 D4 0.00931 0.03507 0.00213 0.00931 0.00212 A1 A2 A3 A4 A5 A1 0.16462 A2 -0.01731 0.12786 A3 -0.01726 -0.04107 0.16527 A4 0.00462 -0.01731 -0.01727 0.16462 A5 -0.01727 -0.04108 0.00528 -0.01727 0.16528 A6 -0.01731 -0.03215 -0.04108 -0.01731 -0.04109 D1 0.00369 -0.01116 -0.01148 0.00369 -0.01148 D2 0.00152 -0.00411 -0.00109 0.00152 -0.00109 D3 0.00153 -0.00411 -0.00110 0.00153 -0.00110 D4 -0.00064 0.00294 0.00929 -0.00064 0.00929 A6 D1 D2 D3 D4 A6 0.12785 D1 -0.01116 0.02796 D2 -0.00411 0.00370 0.00294 D3 -0.00411 0.00370 0.00064 0.00294 D4 0.00294 -0.01826 -0.00243 -0.00243 0.01570 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00946 0.05087 0.14023 0.16000 0.16000 Eigenvalues --- 0.20289 0.38229 0.44553 0.44553 0.44644 Eigenvalues --- 0.472081000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.45861260D-03 Quartic linear search produced a step of 0.01233. Iteration 1 RMS(Cart)= 0.00010271 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91499 0.00000 -0.00000 -0.00000 -0.00000 1.91499 R2 2.72593 -0.00000 -0.00003 -0.00008 -0.00011 2.72582 R3 1.91492 0.00001 0.00000 0.00002 0.00002 1.91493 R4 1.91499 0.00000 -0.00000 -0.00000 -0.00000 1.91499 R5 1.91492 0.00001 0.00000 0.00002 0.00002 1.91493 A1 1.87695 -0.00072 0.00005 0.00010 0.00016 1.87711 A2 1.90067 -0.00144 0.00009 -0.00007 0.00002 1.90069 A3 1.94864 -0.00068 0.00006 0.00004 0.00010 1.94874 A4 1.87696 -0.00072 0.00005 0.00010 0.00016 1.87711 A5 1.94864 -0.00068 0.00006 0.00004 0.00010 1.94874 A6 1.90066 -0.00144 0.00009 -0.00007 0.00002 1.90069 D1 2.18166 0.00453 0.00000 0.00000 0.00000 2.18166 D2 -2.01754 0.00191 0.00018 0.00001 0.00019 -2.01735 D3 -2.01754 0.00191 0.00018 0.00000 0.00019 -2.01735 D4 0.06645 -0.00072 0.00036 0.00001 0.00037 0.06682 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-1.177220D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0134 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4425 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0133 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0134 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0133 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.5416 -DE/DX = -0.0007 ! ! A2 A(1,2,5) 108.9002 -DE/DX = -0.0014 ! ! A3 A(3,2,5) 111.6487 -DE/DX = -0.0007 ! ! A4 A(2,3,4) 107.5417 -DE/DX = -0.0007 ! ! A5 A(2,3,6) 111.6486 -DE/DX = -0.0007 ! ! A6 A(4,3,6) 108.9 -DE/DX = -0.0014 ! ! D1 D(1,2,3,4) 124.9999 -DE/DX = 0.0045 ! ! D2 D(1,2,3,6) -115.5965 -DE/DX = 0.0019 ! ! D3 D(5,2,3,4) -115.5963 -DE/DX = 0.0019 ! ! D4 D(5,2,3,6) 3.8073 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00278802 RMS(Int)= 0.00286659 Iteration 2 RMS(Cart)= 0.00001069 RMS(Int)= 0.00286657 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00286657 Iteration 1 RMS(Cart)= 0.00112789 RMS(Int)= 0.00116197 Iteration 2 RMS(Cart)= 0.00045710 RMS(Int)= 0.00129466 Iteration 3 RMS(Cart)= 0.00018549 RMS(Int)= 0.00141208 Iteration 4 RMS(Cart)= 0.00007531 RMS(Int)= 0.00146751 Iteration 5 RMS(Cart)= 0.00003058 RMS(Int)= 0.00149112 Iteration 6 RMS(Cart)= 0.00001242 RMS(Int)= 0.00150088 Iteration 7 RMS(Cart)= 0.00000504 RMS(Int)= 0.00150487 Iteration 8 RMS(Cart)= 0.00000205 RMS(Int)= 0.00150650 Iteration 9 RMS(Cart)= 0.00000083 RMS(Int)= 0.00150716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.032730 -0.903368 0.149034 2 7 0 0.117585 -0.029895 0.640325 3 7 0 1.514263 0.029895 0.995780 4 1 0 1.881148 0.903369 0.636118 5 1 0 -0.475704 -0.015134 1.461693 6 1 0 1.642726 0.015134 2.000835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013369 0.000000 3 N 1.995281 1.442440 0.000000 4 H 2.676655 1.995283 1.013370 0.000000 5 H 1.645680 1.013339 2.044278 2.660822 0.000000 6 H 2.660821 2.044278 1.013339 1.645679 2.186169 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.2435327 24.5493318 23.6166922 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4155996265 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.86D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000841 0.002041 -0.003301 Rot= 1.000000 -0.000134 0.000000 0.000527 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911053239 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000869696 -0.001846500 0.003135768 2 7 0.000381466 0.002004013 -0.003464791 3 7 0.001321137 -0.002004124 -0.003225529 4 1 -0.000734792 0.001845976 0.003169480 5 1 -0.000223937 0.000274459 0.000147938 6 1 0.000125821 -0.000273823 0.000237134 ------------------------------------------------------------------- Cartesian Forces: Max 0.003464791 RMS 0.001835133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003945896 RMS 0.001346815 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 127 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45324 R2 0.00975 0.32806 R3 0.00349 0.01456 0.44662 R4 0.00771 0.00975 0.00349 0.45324 R5 0.00349 0.01456 0.00110 0.00349 0.44662 A1 -0.00616 0.04635 -0.00028 -0.00617 -0.00028 A2 0.00471 -0.02331 0.01200 0.00471 0.01201 A3 0.00911 0.05576 0.00916 0.00911 0.00916 A4 -0.00616 0.04634 -0.00028 -0.00617 -0.00028 A5 0.00911 0.05575 0.00916 0.00912 0.00916 A6 0.00471 -0.02332 0.01201 0.00471 0.01201 D1 -0.01365 -0.05104 -0.00615 -0.01366 -0.00615 D2 -0.00217 -0.00798 -0.00201 -0.00217 -0.00201 D3 -0.00217 -0.00798 -0.00201 -0.00218 -0.00201 D4 0.00931 0.03507 0.00213 0.00931 0.00212 A1 A2 A3 A4 A5 A1 0.16462 A2 -0.01731 0.12786 A3 -0.01726 -0.04107 0.16527 A4 0.00462 -0.01731 -0.01727 0.16462 A5 -0.01727 -0.04108 0.00528 -0.01727 0.16528 A6 -0.01731 -0.03215 -0.04108 -0.01731 -0.04109 D1 0.00369 -0.01116 -0.01148 0.00369 -0.01148 D2 0.00152 -0.00411 -0.00109 0.00152 -0.00109 D3 0.00153 -0.00411 -0.00110 0.00153 -0.00110 D4 -0.00064 0.00294 0.00929 -0.00064 0.00929 A6 D1 D2 D3 D4 A6 0.12785 D1 -0.01116 0.02796 D2 -0.00411 0.00370 0.00294 D3 -0.00411 0.00370 0.00064 0.00294 D4 0.00294 -0.01826 -0.00243 -0.00243 0.01570 ITU= 0 Eigenvalues --- 0.00950 0.05155 0.14012 0.16000 0.16000 Eigenvalues --- 0.20279 0.38231 0.44553 0.44553 0.44646 Eigenvalues --- 0.472111000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.53912380D-05 EMin= 9.50075514D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00730357 RMS(Int)= 0.00006857 Iteration 2 RMS(Cart)= 0.00006397 RMS(Int)= 0.00002519 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002519 Iteration 1 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000659 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000800 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91499 0.00020 0.00000 -0.00019 -0.00019 1.91480 R2 2.72582 0.00072 0.00000 -0.00203 -0.00203 2.72379 R3 1.91493 0.00026 0.00000 0.00005 0.00005 1.91499 R4 1.91499 0.00020 0.00000 -0.00019 -0.00019 1.91480 R5 1.91493 0.00026 0.00000 0.00005 0.00005 1.91499 A1 1.87426 -0.00048 0.00000 0.00430 0.00427 1.87853 A2 1.89513 -0.00128 0.00000 0.00712 0.00706 1.90219 A3 1.94610 -0.00045 0.00000 0.00492 0.00489 1.95100 A4 1.87426 -0.00048 0.00000 0.00430 0.00427 1.87853 A5 1.94610 -0.00045 0.00000 0.00492 0.00489 1.95100 A6 1.89513 -0.00128 0.00000 0.00712 0.00706 1.90219 D1 2.19911 0.00395 0.00000 0.00000 0.00000 2.19911 D2 -2.01002 0.00183 0.00000 0.01418 0.01420 -1.99582 D3 -2.01001 0.00183 0.00000 0.01418 0.01420 -1.99582 D4 0.06404 -0.00029 0.00000 0.02836 0.02840 0.09244 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.013713 0.001800 NO RMS Displacement 0.007326 0.001200 NO Predicted change in Energy=-8.001596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.031844 -0.907547 0.150495 2 7 0 0.118130 -0.033714 0.641044 3 7 0 1.513440 0.033714 0.996152 4 1 0 1.879672 0.907548 0.636978 5 1 0 -0.479730 -0.007878 1.458852 6 1 0 1.647620 0.007878 2.000264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013270 0.000000 3 N 1.997251 1.441367 0.000000 4 H 2.680510 1.997253 1.013271 0.000000 5 H 1.649790 1.013367 2.046594 2.660876 0.000000 6 H 2.660874 2.046594 1.013367 1.649789 2.195221 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.5367582 24.5389358 23.6207911 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4188376663 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.93D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000169 -0.004705 0.000689 Rot= 0.999999 0.000309 0.000000 -0.001216 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911061079 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000830017 -0.001864346 0.003574001 2 7 0.000804014 0.002642940 -0.003584959 3 7 0.001007543 -0.002643060 -0.003533090 4 1 -0.000979218 0.001863814 0.003535434 5 1 -0.000008861 0.000002838 0.000002229 6 1 0.000006540 -0.000002185 0.000006385 ------------------------------------------------------------------- Cartesian Forces: Max 0.003584959 RMS 0.002039029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004479207 RMS 0.001496483 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 127 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.84D-06 DEPred=-8.00D-06 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 8.4853D-01 1.1216D-01 Trust test= 9.80D-01 RLast= 3.74D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45320 R2 0.00966 0.32788 R3 0.00338 0.01420 0.44639 R4 0.00768 0.00966 0.00338 0.45320 R5 0.00338 0.01420 0.00087 0.00338 0.44639 A1 -0.00628 0.04596 -0.00052 -0.00629 -0.00052 A2 0.00463 -0.02355 0.01186 0.00464 0.01187 A3 0.00908 0.05569 0.00905 0.00909 0.00905 A4 -0.00628 0.04596 -0.00052 -0.00629 -0.00052 A5 0.00908 0.05569 0.00905 0.00909 0.00905 A6 0.00463 -0.02356 0.01187 0.00464 0.01187 D1 -0.01342 -0.05030 -0.00567 -0.01342 -0.00567 D2 -0.00207 -0.00761 -0.00186 -0.00207 -0.00186 D3 -0.00207 -0.00762 -0.00186 -0.00207 -0.00186 D4 0.00928 0.03506 0.00194 0.00928 0.00194 A1 A2 A3 A4 A5 A1 0.16439 A2 -0.01746 0.12778 A3 -0.01739 -0.04115 0.16525 A4 0.00439 -0.01746 -0.01739 0.16439 A5 -0.01739 -0.04115 0.00526 -0.01739 0.16526 A6 -0.01745 -0.03223 -0.04116 -0.01745 -0.04116 D1 0.00418 -0.01087 -0.01124 0.00418 -0.01124 D2 0.00167 -0.00403 -0.00098 0.00167 -0.00098 D3 0.00168 -0.00403 -0.00098 0.00168 -0.00098 D4 -0.00084 0.00281 0.00928 -0.00084 0.00928 A6 D1 D2 D3 D4 A6 0.12776 D1 -0.01086 0.02695 D2 -0.00402 0.00338 0.00288 D3 -0.00403 0.00338 0.00058 0.00288 D4 0.00281 -0.01789 -0.00222 -0.00222 0.01576 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00959 0.05047 0.14035 0.16000 0.16000 Eigenvalues --- 0.20279 0.38229 0.44553 0.44553 0.44618 Eigenvalues --- 0.471571000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.59494091D-03 Quartic linear search produced a step of 0.00798. Iteration 1 RMS(Cart)= 0.00006938 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91480 0.00000 -0.00000 0.00000 -0.00000 1.91480 R2 2.72379 -0.00000 -0.00002 -0.00007 -0.00008 2.72371 R3 1.91499 0.00001 0.00000 0.00002 0.00002 1.91500 R4 1.91480 0.00000 -0.00000 0.00000 -0.00000 1.91480 R5 1.91499 0.00001 0.00000 0.00002 0.00002 1.91500 A1 1.87853 -0.00072 0.00003 0.00009 0.00012 1.87865 A2 1.90219 -0.00142 0.00006 -0.00006 -0.00001 1.90218 A3 1.95100 -0.00067 0.00004 0.00003 0.00007 1.95107 A4 1.87853 -0.00072 0.00003 0.00009 0.00012 1.87865 A5 1.95100 -0.00067 0.00004 0.00003 0.00007 1.95107 A6 1.90219 -0.00142 0.00006 -0.00006 -0.00001 1.90218 D1 2.19911 0.00448 0.00000 0.00000 0.00000 2.19911 D2 -1.99582 0.00188 0.00011 -0.00000 0.00011 -1.99571 D3 -1.99582 0.00188 0.00011 -0.00000 0.00011 -1.99571 D4 0.09244 -0.00072 0.00023 -0.00000 0.00022 0.09266 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-8.887733D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0133 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4414 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0134 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0133 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0134 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.6317 -DE/DX = -0.0007 ! ! A2 A(1,2,5) 108.9876 -DE/DX = -0.0014 ! ! A3 A(3,2,5) 111.7838 -DE/DX = -0.0007 ! ! A4 A(2,3,4) 107.6318 -DE/DX = -0.0007 ! ! A5 A(2,3,6) 111.7838 -DE/DX = -0.0007 ! ! A6 A(4,3,6) 108.9875 -DE/DX = -0.0014 ! ! D1 D(1,2,3,4) 125.9999 -DE/DX = 0.0045 ! ! D2 D(1,2,3,6) -114.3519 -DE/DX = 0.0019 ! ! D3 D(5,2,3,4) -114.3519 -DE/DX = 0.0019 ! ! D4 D(5,2,3,6) 5.2962 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00279673 RMS(Int)= 0.00286219 Iteration 2 RMS(Cart)= 0.00001070 RMS(Int)= 0.00286217 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00286217 Iteration 1 RMS(Cart)= 0.00112796 RMS(Int)= 0.00115666 Iteration 2 RMS(Cart)= 0.00045574 RMS(Int)= 0.00128862 Iteration 3 RMS(Cart)= 0.00018438 RMS(Int)= 0.00140501 Iteration 4 RMS(Cart)= 0.00007463 RMS(Int)= 0.00145977 Iteration 5 RMS(Cart)= 0.00003022 RMS(Int)= 0.00148302 Iteration 6 RMS(Cart)= 0.00001223 RMS(Int)= 0.00149260 Iteration 7 RMS(Cart)= 0.00000495 RMS(Int)= 0.00149651 Iteration 8 RMS(Cart)= 0.00000201 RMS(Int)= 0.00149809 Iteration 9 RMS(Cart)= 0.00000081 RMS(Int)= 0.00149874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.032196 -0.909684 0.154973 2 7 0 0.118749 -0.032048 0.638390 3 7 0 1.514165 0.032048 0.993524 4 1 0 1.877842 0.909684 0.641079 5 1 0 -0.476918 -0.006404 1.457813 6 1 0 1.645647 0.006404 1.998007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013272 0.000000 3 N 1.995310 1.441324 0.000000 4 H 2.682283 1.995312 1.013273 0.000000 5 H 1.646537 1.013376 2.044860 2.655402 0.000000 6 H 2.655400 2.044861 1.013376 1.646537 2.190264 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.3642953 24.5473132 23.6545625 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4284736760 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.89D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000848 0.002037 -0.003327 Rot= 1.000000 -0.000134 0.000000 0.000526 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911183718 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000857798 -0.001793895 0.003105582 2 7 0.000362124 0.001937383 -0.003432696 3 7 0.001322808 -0.001937512 -0.003188126 4 1 -0.000730822 0.001793371 0.003137333 5 1 -0.000223288 0.000271397 0.000144270 6 1 0.000126976 -0.000270743 0.000233638 ------------------------------------------------------------------- Cartesian Forces: Max 0.003432696 RMS 0.001807637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003894123 RMS 0.001328465 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 128 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45320 R2 0.00966 0.32788 R3 0.00338 0.01420 0.44639 R4 0.00768 0.00966 0.00338 0.45320 R5 0.00338 0.01420 0.00087 0.00338 0.44639 A1 -0.00628 0.04596 -0.00052 -0.00629 -0.00052 A2 0.00463 -0.02355 0.01186 0.00464 0.01187 A3 0.00908 0.05569 0.00905 0.00909 0.00905 A4 -0.00628 0.04596 -0.00052 -0.00629 -0.00052 A5 0.00908 0.05569 0.00905 0.00909 0.00905 A6 0.00463 -0.02356 0.01187 0.00464 0.01187 D1 -0.01342 -0.05030 -0.00567 -0.01342 -0.00567 D2 -0.00207 -0.00761 -0.00186 -0.00207 -0.00186 D3 -0.00207 -0.00762 -0.00186 -0.00207 -0.00186 D4 0.00928 0.03506 0.00194 0.00928 0.00194 A1 A2 A3 A4 A5 A1 0.16439 A2 -0.01746 0.12778 A3 -0.01739 -0.04115 0.16525 A4 0.00439 -0.01746 -0.01739 0.16439 A5 -0.01739 -0.04115 0.00526 -0.01739 0.16526 A6 -0.01745 -0.03223 -0.04116 -0.01745 -0.04116 D1 0.00418 -0.01087 -0.01124 0.00418 -0.01124 D2 0.00167 -0.00403 -0.00098 0.00167 -0.00098 D3 0.00168 -0.00403 -0.00098 0.00168 -0.00098 D4 -0.00084 0.00281 0.00928 -0.00084 0.00928 A6 D1 D2 D3 D4 A6 0.12776 D1 -0.01086 0.02695 D2 -0.00402 0.00338 0.00288 D3 -0.00403 0.00338 0.00058 0.00288 D4 0.00281 -0.01789 -0.00222 -0.00222 0.01576 ITU= 0 Eigenvalues --- 0.00964 0.05116 0.14023 0.16000 0.16000 Eigenvalues --- 0.20269 0.38232 0.44553 0.44553 0.44620 Eigenvalues --- 0.471591000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.45951050D-05 EMin= 9.63600005D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00703498 RMS(Int)= 0.00006340 Iteration 2 RMS(Cart)= 0.00005896 RMS(Int)= 0.00002333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002333 Iteration 1 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91481 0.00020 0.00000 -0.00016 -0.00016 1.91464 R2 2.72371 0.00072 0.00000 -0.00185 -0.00185 2.72185 R3 1.91500 0.00025 0.00000 0.00008 0.00008 1.91509 R4 1.91481 0.00020 0.00000 -0.00016 -0.00016 1.91464 R5 1.91500 0.00025 0.00000 0.00008 0.00008 1.91509 A1 1.87580 -0.00048 0.00000 0.00414 0.00411 1.87991 A2 1.89666 -0.00126 0.00000 0.00681 0.00676 1.90342 A3 1.94843 -0.00044 0.00000 0.00469 0.00466 1.95309 A4 1.87580 -0.00048 0.00000 0.00414 0.00412 1.87991 A5 1.94843 -0.00044 0.00000 0.00469 0.00466 1.95309 A6 1.89666 -0.00126 0.00000 0.00681 0.00676 1.90342 D1 2.21657 0.00389 0.00000 0.00000 -0.00000 2.21657 D2 -1.98839 0.00180 0.00000 0.01366 0.01367 -1.97471 D3 -1.98839 0.00180 0.00000 0.01366 0.01367 -1.97472 D4 0.08985 -0.00029 0.00000 0.02731 0.02734 0.11719 Item Value Threshold Converged? Maximum Force 0.000722 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.013136 0.001800 NO RMS Displacement 0.007056 0.001200 NO Predicted change in Energy=-7.564197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.031374 -0.913681 0.156411 2 7 0 0.119246 -0.035705 0.639126 3 7 0 1.513376 0.035705 0.993933 4 1 0 1.876432 0.913681 0.641949 5 1 0 -0.480831 0.000547 1.454979 6 1 0 1.650439 -0.000548 1.997388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013185 0.000000 3 N 1.997256 1.440342 0.000000 4 H 2.686024 1.997259 1.013186 0.000000 5 H 1.650486 1.013421 2.047111 2.655470 0.000000 6 H 2.655468 2.047111 1.013421 1.650486 2.199210 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6433253 24.5352738 23.6577095 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4306333271 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.97D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000179 -0.004498 0.000723 Rot= 0.999999 0.000296 -0.000000 -0.001162 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911191114 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000814037 -0.001797869 0.003523588 2 7 0.000785874 0.002554663 -0.003534713 3 7 0.000999455 -0.002554805 -0.003480301 4 1 -0.000969153 0.001797375 0.003483549 5 1 -0.000007901 0.000001952 0.000002065 6 1 0.000005761 -0.000001315 0.000005811 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534713 RMS 0.001998503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004401969 RMS 0.001469316 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 128 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.40D-06 DEPred=-7.56D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 8.4853D-01 1.0790D-01 Trust test= 9.78D-01 RLast= 3.60D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45316 R2 0.00953 0.32753 R3 0.00326 0.01380 0.44616 R4 0.00763 0.00954 0.00325 0.45316 R5 0.00326 0.01379 0.00063 0.00325 0.44615 A1 -0.00640 0.04558 -0.00074 -0.00640 -0.00074 A2 0.00456 -0.02381 0.01172 0.00456 0.01173 A3 0.00905 0.05563 0.00894 0.00906 0.00894 A4 -0.00640 0.04558 -0.00074 -0.00640 -0.00074 A5 0.00906 0.05563 0.00894 0.00906 0.00894 A6 0.00456 -0.02381 0.01173 0.00456 0.01173 D1 -0.01317 -0.04949 -0.00519 -0.01318 -0.00519 D2 -0.00196 -0.00723 -0.00171 -0.00196 -0.00171 D3 -0.00196 -0.00724 -0.00171 -0.00196 -0.00171 D4 0.00925 0.03502 0.00177 0.00925 0.00176 A1 A2 A3 A4 A5 A1 0.16418 A2 -0.01759 0.12770 A3 -0.01749 -0.04122 0.16524 A4 0.00418 -0.01759 -0.01749 0.16418 A5 -0.01749 -0.04122 0.00525 -0.01749 0.16525 A6 -0.01758 -0.03231 -0.04123 -0.01758 -0.04123 D1 0.00463 -0.01059 -0.01103 0.00463 -0.01103 D2 0.00181 -0.00395 -0.00086 0.00181 -0.00086 D3 0.00182 -0.00395 -0.00087 0.00182 -0.00087 D4 -0.00101 0.00269 0.00929 -0.00101 0.00929 A6 D1 D2 D3 D4 A6 0.12768 D1 -0.01058 0.02599 D2 -0.00394 0.00307 0.00284 D3 -0.00395 0.00308 0.00054 0.00284 D4 0.00269 -0.01754 -0.00200 -0.00200 0.01583 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00977 0.05012 0.14043 0.16000 0.16000 Eigenvalues --- 0.20267 0.38223 0.44553 0.44553 0.44591 Eigenvalues --- 0.471011000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.76803610D-03 Quartic linear search produced a step of 0.00331. Iteration 1 RMS(Cart)= 0.00004446 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91464 0.00000 -0.00000 0.00000 0.00000 1.91464 R2 2.72185 -0.00000 -0.00001 -0.00005 -0.00005 2.72180 R3 1.91509 0.00001 0.00000 0.00002 0.00002 1.91511 R4 1.91464 0.00000 -0.00000 0.00000 0.00000 1.91465 R5 1.91509 0.00001 0.00000 0.00002 0.00002 1.91511 A1 1.87991 -0.00071 0.00001 0.00008 0.00009 1.88000 A2 1.90342 -0.00138 0.00002 -0.00006 -0.00004 1.90338 A3 1.95309 -0.00066 0.00002 0.00003 0.00004 1.95313 A4 1.87991 -0.00071 0.00001 0.00008 0.00009 1.88001 A5 1.95309 -0.00066 0.00002 0.00003 0.00004 1.95313 A6 1.90342 -0.00138 0.00002 -0.00006 -0.00004 1.90338 D1 2.21657 0.00440 -0.00000 0.00000 0.00000 2.21657 D2 -1.97471 0.00184 0.00005 -0.00001 0.00004 -1.97468 D3 -1.97472 0.00184 0.00005 -0.00001 0.00004 -1.97468 D4 0.11719 -0.00072 0.00009 -0.00002 0.00007 0.11726 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-1.291582D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0132 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4403 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0134 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0132 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0134 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.711 -DE/DX = -0.0007 ! ! A2 A(1,2,5) 109.0579 -DE/DX = -0.0014 ! ! A3 A(3,2,5) 111.9037 -DE/DX = -0.0007 ! ! A4 A(2,3,4) 107.7112 -DE/DX = -0.0007 ! ! A5 A(2,3,6) 111.9037 -DE/DX = -0.0007 ! ! A6 A(4,3,6) 109.0578 -DE/DX = -0.0014 ! ! D1 D(1,2,3,4) 126.9999 -DE/DX = 0.0044 ! ! D2 D(1,2,3,6) -113.1428 -DE/DX = 0.0018 ! ! D3 D(5,2,3,4) -113.1428 -DE/DX = 0.0018 ! ! D4 D(5,2,3,6) 6.7145 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00280509 RMS(Int)= 0.00285858 Iteration 2 RMS(Cart)= 0.00001071 RMS(Int)= 0.00285856 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00285856 Iteration 1 RMS(Cart)= 0.00112817 RMS(Int)= 0.00115199 Iteration 2 RMS(Cart)= 0.00045461 RMS(Int)= 0.00128331 Iteration 3 RMS(Cart)= 0.00018343 RMS(Int)= 0.00139880 Iteration 4 RMS(Cart)= 0.00007405 RMS(Int)= 0.00145297 Iteration 5 RMS(Cart)= 0.00002990 RMS(Int)= 0.00147591 Iteration 6 RMS(Cart)= 0.00001208 RMS(Int)= 0.00148534 Iteration 7 RMS(Cart)= 0.00000488 RMS(Int)= 0.00148917 Iteration 8 RMS(Cart)= 0.00000197 RMS(Int)= 0.00149072 Iteration 9 RMS(Cart)= 0.00000080 RMS(Int)= 0.00149135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.031711 -0.915761 0.160900 2 7 0 0.119860 -0.034040 0.636447 3 7 0 1.514118 0.034041 0.991287 4 1 0 1.874582 0.915761 0.646052 5 1 0 -0.477977 0.001966 1.453965 6 1 0 1.648417 -0.001966 1.995134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013188 0.000000 3 N 1.995308 1.440314 0.000000 4 H 2.687713 1.995311 1.013189 0.000000 5 H 1.647239 1.013430 2.045371 2.649958 0.000000 6 H 2.649956 2.045372 1.013430 1.647239 2.194181 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.4660885 24.5437713 23.6911879 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4401159484 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.93D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000855 0.002032 -0.003354 Rot= 1.000000 -0.000134 -0.000000 0.000525 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911311285 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000842407 -0.001733351 0.003057014 2 7 0.000340028 0.001857473 -0.003382350 3 7 0.001318177 -0.001857614 -0.003133386 4 1 -0.000721156 0.001732860 0.003087398 5 1 -0.000222722 0.000269206 0.000140900 6 1 0.000128080 -0.000268574 0.000230425 ------------------------------------------------------------------- Cartesian Forces: Max 0.003382350 RMS 0.001770287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003819606 RMS 0.001302908 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 129 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45316 R2 0.00953 0.32753 R3 0.00326 0.01380 0.44616 R4 0.00763 0.00954 0.00325 0.45316 R5 0.00326 0.01379 0.00063 0.00325 0.44615 A1 -0.00640 0.04558 -0.00074 -0.00640 -0.00074 A2 0.00456 -0.02381 0.01172 0.00456 0.01173 A3 0.00905 0.05563 0.00894 0.00906 0.00894 A4 -0.00640 0.04558 -0.00074 -0.00640 -0.00074 A5 0.00906 0.05563 0.00894 0.00906 0.00894 A6 0.00456 -0.02381 0.01173 0.00456 0.01173 D1 -0.01317 -0.04949 -0.00519 -0.01318 -0.00519 D2 -0.00196 -0.00723 -0.00171 -0.00196 -0.00171 D3 -0.00196 -0.00724 -0.00171 -0.00196 -0.00171 D4 0.00925 0.03502 0.00177 0.00925 0.00176 A1 A2 A3 A4 A5 A1 0.16418 A2 -0.01759 0.12770 A3 -0.01749 -0.04122 0.16524 A4 0.00418 -0.01759 -0.01749 0.16418 A5 -0.01749 -0.04122 0.00525 -0.01749 0.16525 A6 -0.01758 -0.03231 -0.04123 -0.01758 -0.04123 D1 0.00463 -0.01059 -0.01103 0.00463 -0.01103 D2 0.00181 -0.00395 -0.00086 0.00181 -0.00086 D3 0.00182 -0.00395 -0.00087 0.00182 -0.00087 D4 -0.00101 0.00269 0.00929 -0.00101 0.00929 A6 D1 D2 D3 D4 A6 0.12768 D1 -0.01058 0.02599 D2 -0.00394 0.00307 0.00284 D3 -0.00395 0.00308 0.00054 0.00284 D4 0.00269 -0.01754 -0.00200 -0.00200 0.01583 ITU= 0 Eigenvalues --- 0.00981 0.05082 0.14032 0.16000 0.16000 Eigenvalues --- 0.20258 0.38225 0.44553 0.44553 0.44592 Eigenvalues --- 0.471031000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.38942450D-05 EMin= 9.80817383D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00677737 RMS(Int)= 0.00005862 Iteration 2 RMS(Cart)= 0.00005436 RMS(Int)= 0.00002158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002158 Iteration 1 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000627 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91465 0.00020 0.00000 -0.00014 -0.00014 1.91451 R2 2.72180 0.00073 0.00000 -0.00169 -0.00169 2.72011 R3 1.91511 0.00025 0.00000 0.00011 0.00011 1.91522 R4 1.91465 0.00020 0.00000 -0.00014 -0.00014 1.91451 R5 1.91511 0.00025 0.00000 0.00011 0.00011 1.91522 A1 1.87715 -0.00047 0.00000 0.00399 0.00396 1.88111 A2 1.89789 -0.00123 0.00000 0.00653 0.00647 1.90437 A3 1.95049 -0.00043 0.00000 0.00446 0.00444 1.95493 A4 1.87715 -0.00047 0.00000 0.00399 0.00396 1.88111 A5 1.95049 -0.00043 0.00000 0.00446 0.00444 1.95493 A6 1.89789 -0.00123 0.00000 0.00652 0.00647 1.90436 D1 2.23402 0.00382 0.00000 0.00000 -0.00000 2.23402 D2 -1.96737 0.00176 0.00000 0.01315 0.01316 -1.95421 D3 -1.96737 0.00176 0.00000 0.01315 0.01316 -1.95421 D4 0.11442 -0.00029 0.00000 0.02630 0.02633 0.14075 Item Value Threshold Converged? Maximum Force 0.000729 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.012588 0.001800 NO RMS Displacement 0.006796 0.001200 NO Predicted change in Energy=-7.187736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.030947 -0.919587 0.162311 2 7 0 0.120310 -0.037542 0.637195 3 7 0 1.513365 0.037543 0.991729 4 1 0 1.873237 0.919587 0.646927 5 1 0 -0.481780 0.008627 1.451147 6 1 0 1.653104 -0.008627 1.994477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013113 0.000000 3 N 1.997231 1.439422 0.000000 4 H 2.691344 1.997235 1.013113 0.000000 5 H 1.651039 1.013490 2.047561 2.650043 0.000000 6 H 2.650040 2.047562 1.013490 1.651039 2.203007 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.7311473 24.5301704 23.6933253 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4412132633 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.00D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000186 -0.004301 0.000750 Rot= 0.999999 0.000283 -0.000000 -0.001111 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911318301 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000795109 -0.001724749 0.003456700 2 7 0.000765367 0.002455809 -0.003467894 3 7 0.000985528 -0.002455958 -0.003411817 4 1 -0.000953818 0.001724316 0.003415808 5 1 -0.000006987 0.000001177 0.000001937 6 1 0.000005020 -0.000000596 0.000005265 ------------------------------------------------------------------- Cartesian Forces: Max 0.003467894 RMS 0.001949262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004304396 RMS 0.001435604 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 129 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.02D-06 DEPred=-7.19D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 8.4853D-01 1.0380D-01 Trust test= 9.76D-01 RLast= 3.46D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45311 R2 0.00938 0.32705 R3 0.00313 0.01336 0.44592 R4 0.00759 0.00938 0.00313 0.45311 R5 0.00313 0.01336 0.00039 0.00313 0.44591 A1 -0.00651 0.04521 -0.00095 -0.00651 -0.00095 A2 0.00448 -0.02406 0.01159 0.00449 0.01160 A3 0.00903 0.05556 0.00884 0.00903 0.00884 A4 -0.00651 0.04521 -0.00095 -0.00651 -0.00095 A5 0.00903 0.05556 0.00884 0.00904 0.00884 A6 0.00448 -0.02407 0.01160 0.00449 0.01160 D1 -0.01293 -0.04866 -0.00472 -0.01293 -0.00472 D2 -0.00185 -0.00685 -0.00157 -0.00185 -0.00157 D3 -0.00185 -0.00685 -0.00156 -0.00186 -0.00156 D4 0.00922 0.03496 0.00159 0.00922 0.00159 A1 A2 A3 A4 A5 A1 0.16399 A2 -0.01770 0.12762 A3 -0.01757 -0.04128 0.16525 A4 0.00399 -0.01770 -0.01757 0.16399 A5 -0.01758 -0.04129 0.00525 -0.01758 0.16526 A6 -0.01770 -0.03238 -0.04129 -0.01770 -0.04129 D1 0.00504 -0.01033 -0.01084 0.00504 -0.01084 D2 0.00194 -0.00387 -0.00076 0.00194 -0.00076 D3 0.00195 -0.00387 -0.00076 0.00195 -0.00076 D4 -0.00115 0.00258 0.00932 -0.00115 0.00932 A6 D1 D2 D3 D4 A6 0.12761 D1 -0.01033 0.02508 D2 -0.00387 0.00279 0.00280 D3 -0.00387 0.00279 0.00050 0.00280 D4 0.00258 -0.01720 -0.00179 -0.00179 0.01592 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00997 0.04982 0.14049 0.16000 0.16000 Eigenvalues --- 0.20255 0.38210 0.44553 0.44553 0.44561 Eigenvalues --- 0.470431000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.97304468D-03 Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.00004038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91451 0.00000 -0.00000 0.00000 0.00000 1.91451 R2 2.72011 -0.00000 -0.00000 -0.00003 -0.00003 2.72008 R3 1.91522 0.00001 0.00000 0.00002 0.00002 1.91524 R4 1.91451 0.00000 -0.00000 0.00000 0.00000 1.91451 R5 1.91522 0.00001 0.00000 0.00002 0.00002 1.91524 A1 1.88111 -0.00069 0.00000 0.00007 0.00007 1.88118 A2 1.90437 -0.00134 0.00000 -0.00006 -0.00006 1.90431 A3 1.95493 -0.00065 0.00000 0.00002 0.00002 1.95495 A4 1.88111 -0.00069 0.00000 0.00007 0.00007 1.88118 A5 1.95493 -0.00065 0.00000 0.00002 0.00002 1.95495 A6 1.90436 -0.00134 0.00000 -0.00006 -0.00006 1.90431 D1 2.23402 0.00430 -0.00000 0.00000 0.00000 2.23402 D2 -1.95421 0.00180 0.00000 -0.00001 -0.00001 -1.95422 D3 -1.95421 0.00180 0.00000 -0.00001 -0.00001 -1.95422 D4 0.14075 -0.00071 0.00000 -0.00003 -0.00003 0.14072 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.078458D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0131 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4394 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0135 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0131 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0135 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.7796 -DE/DX = -0.0007 ! ! A2 A(1,2,5) 109.1121 -DE/DX = -0.0013 ! ! A3 A(3,2,5) 112.0091 -DE/DX = -0.0006 ! ! A4 A(2,3,4) 107.7798 -DE/DX = -0.0007 ! ! A5 A(2,3,6) 112.0091 -DE/DX = -0.0006 ! ! A6 A(4,3,6) 109.112 -DE/DX = -0.0013 ! ! D1 D(1,2,3,4) 127.9999 -DE/DX = 0.0043 ! ! D2 D(1,2,3,6) -111.9679 -DE/DX = 0.0018 ! ! D3 D(5,2,3,4) -111.968 -DE/DX = 0.0018 ! ! D4 D(5,2,3,6) 8.0643 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00281268 RMS(Int)= 0.00285523 Iteration 2 RMS(Cart)= 0.00001072 RMS(Int)= 0.00285521 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00285521 Iteration 1 RMS(Cart)= 0.00112861 RMS(Int)= 0.00114800 Iteration 2 RMS(Cart)= 0.00045374 RMS(Int)= 0.00127877 Iteration 3 RMS(Cart)= 0.00018266 RMS(Int)= 0.00139349 Iteration 4 RMS(Cart)= 0.00007357 RMS(Int)= 0.00144717 Iteration 5 RMS(Cart)= 0.00002964 RMS(Int)= 0.00146984 Iteration 6 RMS(Cart)= 0.00001194 RMS(Int)= 0.00147913 Iteration 7 RMS(Cart)= 0.00000481 RMS(Int)= 0.00148290 Iteration 8 RMS(Cart)= 0.00000194 RMS(Int)= 0.00148442 Iteration 9 RMS(Cart)= 0.00000078 RMS(Int)= 0.00148504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.031267 -0.921617 0.166814 2 7 0 0.120919 -0.035886 0.634494 3 7 0 1.514121 0.035886 0.989065 4 1 0 1.871365 0.921617 0.651036 5 1 0 -0.478892 0.010003 1.450154 6 1 0 1.651042 -0.010004 1.992223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013117 0.000000 3 N 1.995278 1.439404 0.000000 4 H 2.692953 1.995281 1.013117 0.000000 5 H 1.647800 1.013499 2.045819 2.644492 0.000000 6 H 2.644489 2.045819 1.013499 1.647800 2.197922 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.5500719 24.5388312 23.7265674 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4505910643 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.96D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000861 0.002020 -0.003379 Rot= 1.000000 -0.000133 -0.000000 0.000522 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911435458 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000824003 -0.001666412 0.002992188 2 7 0.000315554 0.001767250 -0.003315803 3 7 0.001307889 -0.001767393 -0.003063282 4 1 -0.000706380 0.001665982 0.003021762 5 1 -0.000222138 0.000267369 0.000137752 6 1 0.000129079 -0.000266796 0.000227383 ------------------------------------------------------------------- Cartesian Forces: Max 0.003315803 RMS 0.001724484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003725269 RMS 0.001271097 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 130 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45311 R2 0.00938 0.32705 R3 0.00313 0.01336 0.44592 R4 0.00759 0.00938 0.00313 0.45311 R5 0.00313 0.01336 0.00039 0.00313 0.44591 A1 -0.00651 0.04521 -0.00095 -0.00651 -0.00095 A2 0.00448 -0.02406 0.01159 0.00449 0.01160 A3 0.00903 0.05556 0.00884 0.00903 0.00884 A4 -0.00651 0.04521 -0.00095 -0.00651 -0.00095 A5 0.00903 0.05556 0.00884 0.00904 0.00884 A6 0.00448 -0.02407 0.01160 0.00449 0.01160 D1 -0.01293 -0.04866 -0.00472 -0.01293 -0.00472 D2 -0.00185 -0.00685 -0.00157 -0.00185 -0.00157 D3 -0.00185 -0.00685 -0.00156 -0.00186 -0.00156 D4 0.00922 0.03496 0.00159 0.00922 0.00159 A1 A2 A3 A4 A5 A1 0.16399 A2 -0.01770 0.12762 A3 -0.01757 -0.04128 0.16525 A4 0.00399 -0.01770 -0.01757 0.16399 A5 -0.01758 -0.04129 0.00525 -0.01758 0.16526 A6 -0.01770 -0.03238 -0.04129 -0.01770 -0.04129 D1 0.00504 -0.01033 -0.01084 0.00504 -0.01084 D2 0.00194 -0.00387 -0.00076 0.00194 -0.00076 D3 0.00195 -0.00387 -0.00076 0.00195 -0.00076 D4 -0.00115 0.00258 0.00932 -0.00115 0.00932 A6 D1 D2 D3 D4 A6 0.12761 D1 -0.01033 0.02508 D2 -0.00387 0.00279 0.00280 D3 -0.00387 0.00279 0.00050 0.00280 D4 0.00258 -0.01720 -0.00179 -0.00179 0.01592 ITU= 0 Eigenvalues --- 0.01001 0.05053 0.14038 0.16000 0.16000 Eigenvalues --- 0.20246 0.38213 0.44553 0.44553 0.44563 Eigenvalues --- 0.470451000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32425965D-05 EMin= 1.00123259D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00652227 RMS(Int)= 0.00005407 Iteration 2 RMS(Cart)= 0.00005001 RMS(Int)= 0.00001991 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001991 Iteration 1 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91451 0.00020 0.00000 -0.00012 -0.00012 1.91439 R2 2.72008 0.00073 0.00000 -0.00152 -0.00152 2.71856 R3 1.91524 0.00025 0.00000 0.00014 0.00014 1.91537 R4 1.91451 0.00020 0.00000 -0.00012 -0.00012 1.91439 R5 1.91524 0.00025 0.00000 0.00014 0.00014 1.91538 A1 1.87832 -0.00045 0.00000 0.00383 0.00381 1.88213 A2 1.89885 -0.00119 0.00000 0.00625 0.00620 1.90505 A3 1.95231 -0.00042 0.00000 0.00425 0.00422 1.95653 A4 1.87832 -0.00045 0.00000 0.00384 0.00381 1.88214 A5 1.95231 -0.00042 0.00000 0.00425 0.00422 1.95653 A6 1.89884 -0.00119 0.00000 0.00625 0.00620 1.90505 D1 2.25147 0.00373 0.00000 0.00000 -0.00000 2.25147 D2 -1.94693 0.00172 0.00000 0.01264 0.01266 -1.93427 D3 -1.94693 0.00172 0.00000 0.01265 0.01266 -1.93427 D4 0.13786 -0.00028 0.00000 0.02529 0.02531 0.16317 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.012050 0.001800 NO RMS Displacement 0.006540 0.001200 NO Predicted change in Energy=-6.837031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.030562 -0.925276 0.168194 2 7 0 0.121323 -0.039237 0.635247 3 7 0 1.513407 0.039237 0.989533 4 1 0 1.870087 0.925276 0.651910 5 1 0 -0.482584 0.016380 1.447364 6 1 0 1.655619 -0.016380 1.991538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013052 0.000000 3 N 1.997179 1.438602 0.000000 4 H 2.696478 1.997183 1.013052 0.000000 5 H 1.651459 1.013573 2.047952 2.644598 0.000000 6 H 2.644595 2.047953 1.013573 1.651458 2.206606 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.8011371 24.5237311 23.7276128 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4506233132 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.03D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000192 -0.004110 0.000771 Rot= 0.999999 0.000270 -0.000000 -0.001062 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911442125 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000773429 -0.001646299 0.003374923 2 7 0.000742712 0.002348430 -0.003386090 3 7 0.000966326 -0.002348569 -0.003329136 4 1 -0.000933797 0.001645944 0.003333695 5 1 -0.000006147 0.000000520 0.000001845 6 1 0.000004335 -0.000000026 0.000004762 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386090 RMS 0.001892359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004188723 RMS 0.001396086 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 130 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.67D-06 DEPred=-6.84D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 8.4853D-01 9.9738D-02 Trust test= 9.75D-01 RLast= 3.32D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45306 R2 0.00920 0.32645 R3 0.00300 0.01291 0.44567 R4 0.00753 0.00921 0.00300 0.45306 R5 0.00300 0.01290 0.00014 0.00300 0.44567 A1 -0.00661 0.04486 -0.00115 -0.00661 -0.00115 A2 0.00441 -0.02432 0.01146 0.00441 0.01147 A3 0.00901 0.05551 0.00875 0.00901 0.00875 A4 -0.00661 0.04486 -0.00115 -0.00661 -0.00115 A5 0.00901 0.05551 0.00875 0.00902 0.00875 A6 0.00441 -0.02432 0.01147 0.00441 0.01147 D1 -0.01269 -0.04781 -0.00427 -0.01269 -0.00427 D2 -0.00175 -0.00646 -0.00142 -0.00175 -0.00142 D3 -0.00175 -0.00646 -0.00142 -0.00175 -0.00142 D4 0.00919 0.03489 0.00143 0.00919 0.00142 A1 A2 A3 A4 A5 A1 0.16383 A2 -0.01781 0.12756 A3 -0.01764 -0.04134 0.16527 A4 0.00383 -0.01781 -0.01764 0.16383 A5 -0.01764 -0.04134 0.00527 -0.01764 0.16527 A6 -0.01780 -0.03245 -0.04134 -0.01780 -0.04135 D1 0.00541 -0.01009 -0.01067 0.00541 -0.01067 D2 0.00207 -0.00381 -0.00065 0.00207 -0.00065 D3 0.00208 -0.00381 -0.00066 0.00208 -0.00066 D4 -0.00127 0.00248 0.00936 -0.00127 0.00936 A6 D1 D2 D3 D4 A6 0.12755 D1 -0.01009 0.02424 D2 -0.00381 0.00252 0.00277 D3 -0.00381 0.00253 0.00047 0.00277 D4 0.00248 -0.01689 -0.00159 -0.00159 0.01602 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01020 0.04957 0.14053 0.16000 0.16000 Eigenvalues --- 0.20242 0.38193 0.44531 0.44553 0.44553 Eigenvalues --- 0.469851000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.02048453D-02 Quartic linear search produced a step of -0.00277. Iteration 1 RMS(Cart)= 0.00004699 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91439 -0.00000 0.00000 0.00000 0.00000 1.91440 R2 2.71856 -0.00000 0.00000 -0.00002 -0.00002 2.71854 R3 1.91537 0.00001 -0.00000 0.00002 0.00002 1.91539 R4 1.91439 -0.00000 0.00000 0.00000 0.00000 1.91440 R5 1.91538 0.00001 -0.00000 0.00002 0.00002 1.91539 A1 1.88213 -0.00068 -0.00001 0.00006 0.00005 1.88218 A2 1.90505 -0.00130 -0.00002 -0.00005 -0.00007 1.90498 A3 1.95653 -0.00063 -0.00001 0.00001 0.00000 1.95653 A4 1.88214 -0.00068 -0.00001 0.00006 0.00005 1.88218 A5 1.95653 -0.00063 -0.00001 0.00001 0.00000 1.95653 A6 1.90505 -0.00130 -0.00002 -0.00005 -0.00007 1.90498 D1 2.25147 0.00419 0.00000 0.00000 0.00000 2.25147 D2 -1.93427 0.00175 -0.00004 -0.00002 -0.00005 -1.93432 D3 -1.93427 0.00175 -0.00004 -0.00002 -0.00005 -1.93432 D4 0.16317 -0.00070 -0.00007 -0.00004 -0.00011 0.16307 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000091 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-9.107967D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0131 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4386 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0136 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0131 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0136 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.8381 -DE/DX = -0.0007 ! ! A2 A(1,2,5) 109.1513 -DE/DX = -0.0013 ! ! A3 A(3,2,5) 112.1008 -DE/DX = -0.0006 ! ! A4 A(2,3,4) 107.8384 -DE/DX = -0.0007 ! ! A5 A(2,3,6) 112.1009 -DE/DX = -0.0006 ! ! A6 A(4,3,6) 109.1512 -DE/DX = -0.0013 ! ! D1 D(1,2,3,4) 128.9999 -DE/DX = 0.0042 ! ! D2 D(1,2,3,6) -110.8255 -DE/DX = 0.0017 ! ! D3 D(5,2,3,4) -110.8255 -DE/DX = 0.0017 ! ! D4 D(5,2,3,6) 9.3491 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00281976 RMS(Int)= 0.00285239 Iteration 2 RMS(Cart)= 0.00001073 RMS(Int)= 0.00285237 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00285237 Iteration 1 RMS(Cart)= 0.00112923 RMS(Int)= 0.00114463 Iteration 2 RMS(Cart)= 0.00045310 RMS(Int)= 0.00127494 Iteration 3 RMS(Cart)= 0.00018205 RMS(Int)= 0.00138901 Iteration 4 RMS(Cart)= 0.00007318 RMS(Int)= 0.00144226 Iteration 5 RMS(Cart)= 0.00002942 RMS(Int)= 0.00146471 Iteration 6 RMS(Cart)= 0.00001183 RMS(Int)= 0.00147389 Iteration 7 RMS(Cart)= 0.00000476 RMS(Int)= 0.00147761 Iteration 8 RMS(Cart)= 0.00000191 RMS(Int)= 0.00147911 Iteration 9 RMS(Cart)= 0.00000077 RMS(Int)= 0.00147971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.030864 -0.927260 0.172714 2 7 0 0.121929 -0.037591 0.632525 3 7 0 1.514175 0.037592 0.986852 4 1 0 1.868191 0.927260 0.656025 5 1 0 -0.479665 0.017721 1.446387 6 1 0 1.653522 -0.017721 1.989284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013057 0.000000 3 N 1.995221 1.438592 0.000000 4 H 2.698008 1.995225 1.013057 0.000000 5 H 1.648228 1.013581 2.046208 2.639008 0.000000 6 H 2.639006 2.046208 1.013582 1.648227 2.201473 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6167339 24.5325749 23.7606447 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4599202329 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.99D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000867 0.002004 -0.003404 Rot= 1.000000 -0.000132 -0.000000 0.000518 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911555784 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000802845 -0.001594219 0.002912322 2 7 0.000288952 0.001668002 -0.003234285 3 7 0.001292307 -0.001668135 -0.002979004 4 1 -0.000686842 0.001593868 0.002941609 5 1 -0.000221602 0.000266107 0.000134818 6 1 0.000130030 -0.000265622 0.000224540 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234285 RMS 0.001671035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003612798 RMS 0.001233616 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 131 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45306 R2 0.00920 0.32645 R3 0.00300 0.01291 0.44567 R4 0.00753 0.00921 0.00300 0.45306 R5 0.00300 0.01290 0.00014 0.00300 0.44567 A1 -0.00661 0.04486 -0.00115 -0.00661 -0.00115 A2 0.00441 -0.02432 0.01146 0.00441 0.01147 A3 0.00901 0.05551 0.00875 0.00901 0.00875 A4 -0.00661 0.04486 -0.00115 -0.00661 -0.00115 A5 0.00901 0.05551 0.00875 0.00902 0.00875 A6 0.00441 -0.02432 0.01147 0.00441 0.01147 D1 -0.01269 -0.04781 -0.00427 -0.01269 -0.00427 D2 -0.00175 -0.00646 -0.00142 -0.00175 -0.00142 D3 -0.00175 -0.00646 -0.00142 -0.00175 -0.00142 D4 0.00919 0.03489 0.00143 0.00919 0.00142 A1 A2 A3 A4 A5 A1 0.16383 A2 -0.01781 0.12756 A3 -0.01764 -0.04134 0.16527 A4 0.00383 -0.01781 -0.01764 0.16383 A5 -0.01764 -0.04134 0.00527 -0.01764 0.16527 A6 -0.01780 -0.03245 -0.04134 -0.01780 -0.04135 D1 0.00541 -0.01009 -0.01067 0.00541 -0.01067 D2 0.00207 -0.00381 -0.00065 0.00207 -0.00065 D3 0.00208 -0.00381 -0.00066 0.00208 -0.00066 D4 -0.00127 0.00248 0.00936 -0.00127 0.00936 A6 D1 D2 D3 D4 A6 0.12755 D1 -0.01009 0.02424 D2 -0.00381 0.00252 0.00277 D3 -0.00381 0.00253 0.00047 0.00277 D4 0.00248 -0.01689 -0.00159 -0.00159 0.01602 ITU= 0 Eigenvalues --- 0.01024 0.05028 0.14042 0.16000 0.16000 Eigenvalues --- 0.20232 0.38195 0.44532 0.44553 0.44553 Eigenvalues --- 0.469861000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.26641201D-05 EMin= 1.02433840D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00628029 RMS(Int)= 0.00004993 Iteration 2 RMS(Cart)= 0.00004605 RMS(Int)= 0.00001836 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001836 Iteration 1 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91440 0.00020 0.00000 -0.00010 -0.00010 1.91430 R2 2.71855 0.00074 0.00000 -0.00135 -0.00135 2.71719 R3 1.91539 0.00025 0.00000 0.00016 0.00016 1.91555 R4 1.91440 0.00020 0.00000 -0.00010 -0.00010 1.91430 R5 1.91539 0.00025 0.00000 0.00016 0.00016 1.91556 A1 1.87932 -0.00044 0.00000 0.00369 0.00366 1.88299 A2 1.89954 -0.00115 0.00000 0.00599 0.00595 1.90549 A3 1.95389 -0.00041 0.00000 0.00404 0.00402 1.95791 A4 1.87933 -0.00044 0.00000 0.00369 0.00366 1.88299 A5 1.95389 -0.00041 0.00000 0.00404 0.00402 1.95791 A6 1.89954 -0.00115 0.00000 0.00599 0.00595 1.90549 D1 2.26893 0.00361 0.00000 0.00000 0.00000 2.26893 D2 -1.92704 0.00167 0.00000 0.01216 0.01218 -1.91486 D3 -1.92704 0.00167 0.00000 0.01217 0.01218 -1.91486 D4 0.16018 -0.00027 0.00000 0.02433 0.02435 0.18454 Item Value Threshold Converged? Maximum Force 0.000740 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.011544 0.001800 NO RMS Displacement 0.006296 0.001200 NO Predicted change in Energy=-6.524867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.030213 -0.930763 0.174060 2 7 0 0.122288 -0.040800 0.633280 3 7 0 1.513499 0.040800 0.987343 4 1 0 1.866976 0.930763 0.656896 5 1 0 -0.483250 0.023829 1.443630 6 1 0 1.657989 -0.023829 1.988577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013002 0.000000 3 N 1.997101 1.437876 0.000000 4 H 2.701432 1.997105 1.013003 0.000000 5 H 1.651756 1.013668 2.048291 2.639137 0.000000 6 H 2.639134 2.048291 1.013668 1.651755 2.210010 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.8543069 24.5160670 23.7605826 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4589232582 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.05D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000196 -0.003929 0.000786 Rot= 0.999999 0.000258 -0.000000 -0.001015 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911562141 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000749406 -0.001563701 0.003279819 2 7 0.000718168 0.002234193 -0.003290882 3 7 0.000942377 -0.002234311 -0.003233773 4 1 -0.000909472 0.001563430 0.003238771 5 1 -0.000005354 -0.000000058 0.000001777 6 1 0.000003687 0.000000447 0.000004288 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290882 RMS 0.001828781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004057098 RMS 0.001351464 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 131 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.36D-06 DEPred=-6.52D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 8.4853D-01 9.5885D-02 Trust test= 9.74D-01 RLast= 3.20D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45300 R2 0.00900 0.32574 R3 0.00287 0.01243 0.44543 R4 0.00748 0.00901 0.00287 0.45301 R5 0.00287 0.01242 -0.00010 0.00287 0.44542 A1 -0.00670 0.04452 -0.00133 -0.00670 -0.00134 A2 0.00434 -0.02458 0.01134 0.00434 0.01135 A3 0.00900 0.05546 0.00867 0.00900 0.00867 A4 -0.00670 0.04452 -0.00133 -0.00670 -0.00133 A5 0.00900 0.05546 0.00867 0.00900 0.00867 A6 0.00434 -0.02458 0.01135 0.00435 0.01135 D1 -0.01246 -0.04696 -0.00384 -0.01246 -0.00383 D2 -0.00165 -0.00608 -0.00129 -0.00165 -0.00129 D3 -0.00165 -0.00608 -0.00128 -0.00165 -0.00128 D4 0.00917 0.03480 0.00127 0.00917 0.00126 A1 A2 A3 A4 A5 A1 0.16370 A2 -0.01790 0.12750 A3 -0.01769 -0.04139 0.16529 A4 0.00370 -0.01790 -0.01769 0.16370 A5 -0.01769 -0.04139 0.00530 -0.01769 0.16530 A6 -0.01789 -0.03250 -0.04139 -0.01789 -0.04140 D1 0.00574 -0.00988 -0.01052 0.00574 -0.01052 D2 0.00218 -0.00375 -0.00055 0.00218 -0.00055 D3 0.00219 -0.00375 -0.00055 0.00219 -0.00055 D4 -0.00136 0.00238 0.00942 -0.00136 0.00942 A6 D1 D2 D3 D4 A6 0.12749 D1 -0.00988 0.02347 D2 -0.00375 0.00228 0.00274 D3 -0.00375 0.00228 0.00044 0.00274 D4 0.00238 -0.01661 -0.00139 -0.00139 0.01613 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01046 0.04936 0.14054 0.16000 0.16000 Eigenvalues --- 0.20227 0.38170 0.44499 0.44553 0.44553 Eigenvalues --- 0.469261000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.04594973D-02 Quartic linear search produced a step of -0.00510. Iteration 1 RMS(Cart)= 0.00005654 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91430 -0.00000 0.00000 0.00000 0.00001 1.91430 R2 2.71719 -0.00000 0.00001 -0.00001 -0.00001 2.71719 R3 1.91555 0.00000 -0.00000 0.00002 0.00002 1.91557 R4 1.91430 -0.00000 0.00000 0.00000 0.00001 1.91430 R5 1.91556 0.00000 -0.00000 0.00002 0.00002 1.91557 A1 1.88299 -0.00066 -0.00002 0.00005 0.00003 1.88302 A2 1.90549 -0.00126 -0.00003 -0.00005 -0.00008 1.90541 A3 1.95791 -0.00061 -0.00002 0.00001 -0.00001 1.95790 A4 1.88299 -0.00066 -0.00002 0.00005 0.00003 1.88302 A5 1.95791 -0.00061 -0.00002 0.00001 -0.00001 1.95790 A6 1.90549 -0.00126 -0.00003 -0.00005 -0.00008 1.90541 D1 2.26893 0.00406 -0.00000 0.00000 0.00000 2.26893 D2 -1.91486 0.00169 -0.00006 -0.00002 -0.00008 -1.91495 D3 -1.91486 0.00169 -0.00006 -0.00002 -0.00008 -1.91494 D4 0.18454 -0.00068 -0.00012 -0.00005 -0.00017 0.18437 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000117 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-7.807141D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.013 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4379 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0137 -DE/DX = 0.0 ! ! R4 R(3,4) 1.013 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0137 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.8871 -DE/DX = -0.0007 ! ! A2 A(1,2,5) 109.1767 -DE/DX = -0.0013 ! ! A3 A(3,2,5) 112.18 -DE/DX = -0.0006 ! ! A4 A(2,3,4) 107.8874 -DE/DX = -0.0007 ! ! A5 A(2,3,6) 112.18 -DE/DX = -0.0006 ! ! A6 A(4,3,6) 109.1765 -DE/DX = -0.0013 ! ! D1 D(1,2,3,4) 129.9999 -DE/DX = 0.0041 ! ! D2 D(1,2,3,6) -109.7135 -DE/DX = 0.0017 ! ! D3 D(5,2,3,4) -109.7134 -DE/DX = 0.0017 ! ! D4 D(5,2,3,6) 10.5732 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00282635 RMS(Int)= 0.00285004 Iteration 2 RMS(Cart)= 0.00001074 RMS(Int)= 0.00285001 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00285001 Iteration 1 RMS(Cart)= 0.00113003 RMS(Int)= 0.00114183 Iteration 2 RMS(Cart)= 0.00045269 RMS(Int)= 0.00127176 Iteration 3 RMS(Cart)= 0.00018159 RMS(Int)= 0.00138529 Iteration 4 RMS(Cart)= 0.00007288 RMS(Int)= 0.00143820 Iteration 5 RMS(Cart)= 0.00002926 RMS(Int)= 0.00146046 Iteration 6 RMS(Cart)= 0.00001174 RMS(Int)= 0.00146956 Iteration 7 RMS(Cart)= 0.00000472 RMS(Int)= 0.00147323 Iteration 8 RMS(Cart)= 0.00000189 RMS(Int)= 0.00147471 Iteration 9 RMS(Cart)= 0.00000076 RMS(Int)= 0.00147530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.030498 -0.932703 0.178597 2 7 0 0.122894 -0.039168 0.630537 3 7 0 1.514278 0.039168 0.984645 4 1 0 1.865057 0.932703 0.661018 5 1 0 -0.480305 0.025138 1.442667 6 1 0 1.655863 -0.025138 1.986323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013007 0.000000 3 N 1.995139 1.437874 0.000000 4 H 2.702887 1.995143 1.013008 0.000000 5 H 1.648532 1.013676 2.046545 2.633509 0.000000 6 H 2.633507 2.046545 1.013676 1.648531 2.204836 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6670492 24.5251063 23.7934216 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4681574680 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.01D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000873 0.001985 -0.003427 Rot= 1.000000 -0.000131 -0.000000 0.000513 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911671875 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000779202 -0.001517917 0.002818945 2 7 0.000260469 0.001561461 -0.003139278 3 7 0.001271921 -0.001561578 -0.002881964 4 1 -0.000663025 0.001517653 0.002848398 5 1 -0.000221100 0.000265403 0.000132049 6 1 0.000130937 -0.000265022 0.000221850 ------------------------------------------------------------------- Cartesian Forces: Max 0.003139278 RMS 0.001610907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003484266 RMS 0.001191158 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 132 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45300 R2 0.00900 0.32574 R3 0.00287 0.01243 0.44543 R4 0.00748 0.00901 0.00287 0.45301 R5 0.00287 0.01242 -0.00010 0.00287 0.44542 A1 -0.00670 0.04452 -0.00133 -0.00670 -0.00134 A2 0.00434 -0.02458 0.01134 0.00434 0.01135 A3 0.00900 0.05546 0.00867 0.00900 0.00867 A4 -0.00670 0.04452 -0.00133 -0.00670 -0.00133 A5 0.00900 0.05546 0.00867 0.00900 0.00867 A6 0.00434 -0.02458 0.01135 0.00435 0.01135 D1 -0.01246 -0.04696 -0.00384 -0.01246 -0.00383 D2 -0.00165 -0.00608 -0.00129 -0.00165 -0.00129 D3 -0.00165 -0.00608 -0.00128 -0.00165 -0.00128 D4 0.00917 0.03480 0.00127 0.00917 0.00126 A1 A2 A3 A4 A5 A1 0.16370 A2 -0.01790 0.12750 A3 -0.01769 -0.04139 0.16529 A4 0.00370 -0.01790 -0.01769 0.16370 A5 -0.01769 -0.04139 0.00530 -0.01769 0.16530 A6 -0.01789 -0.03250 -0.04139 -0.01789 -0.04140 D1 0.00574 -0.00988 -0.01052 0.00574 -0.01052 D2 0.00218 -0.00375 -0.00055 0.00218 -0.00055 D3 0.00219 -0.00375 -0.00055 0.00219 -0.00055 D4 -0.00136 0.00238 0.00942 -0.00136 0.00942 A6 D1 D2 D3 D4 A6 0.12749 D1 -0.00988 0.02347 D2 -0.00375 0.00228 0.00274 D3 -0.00375 0.00228 0.00044 0.00274 D4 0.00238 -0.01661 -0.00139 -0.00139 0.01613 ITU= 0 Eigenvalues --- 0.01050 0.05008 0.14043 0.16000 0.16000 Eigenvalues --- 0.20218 0.38173 0.44500 0.44553 0.44553 Eigenvalues --- 0.469281000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21557186D-05 EMin= 1.04974264D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00605360 RMS(Int)= 0.00004618 Iteration 2 RMS(Cart)= 0.00004250 RMS(Int)= 0.00001696 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001696 Iteration 1 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91431 0.00020 0.00000 -0.00008 -0.00008 1.91422 R2 2.71719 0.00075 0.00000 -0.00120 -0.00120 2.71599 R3 1.91557 0.00025 0.00000 0.00018 0.00018 1.91575 R4 1.91431 0.00020 0.00000 -0.00008 -0.00008 1.91422 R5 1.91557 0.00025 0.00000 0.00018 0.00018 1.91576 A1 1.88016 -0.00042 0.00000 0.00355 0.00353 1.88369 A2 1.89999 -0.00111 0.00000 0.00576 0.00572 1.90572 A3 1.95526 -0.00039 0.00000 0.00385 0.00383 1.95909 A4 1.88016 -0.00042 0.00000 0.00355 0.00353 1.88369 A5 1.95526 -0.00039 0.00000 0.00385 0.00383 1.95909 A6 1.89999 -0.00111 0.00000 0.00576 0.00572 1.90571 D1 2.28638 0.00348 0.00000 0.00000 0.00000 2.28638 D2 -1.90767 0.00161 0.00000 0.01171 0.01172 -1.89594 D3 -1.90767 0.00161 0.00000 0.01171 0.01173 -1.89594 D4 0.18147 -0.00026 0.00000 0.02343 0.02345 0.20492 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.011072 0.001800 NO RMS Displacement 0.006069 0.001200 NO Predicted change in Energy=-6.249818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029898 -0.936059 0.179909 2 7 0 0.123210 -0.042244 0.631291 3 7 0 1.513641 0.042244 0.985156 4 1 0 1.863902 0.936059 0.661884 5 1 0 -0.483789 0.030997 1.439947 6 1 0 1.660223 -0.030997 1.985599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012962 0.000000 3 N 1.997000 1.437239 0.000000 4 H 2.706216 1.997004 1.012963 0.000000 5 H 1.651941 1.013773 2.048582 2.633662 0.000000 6 H 2.633660 2.048582 1.013774 1.651940 2.213226 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.8917922 24.5072853 23.7922616 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4661783935 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.08D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000199 -0.003761 0.000798 Rot= 0.999999 0.000247 -0.000000 -0.000972 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911677962 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000723267 -0.001478020 0.003172852 2 7 0.000691960 0.002114736 -0.003183733 3 7 0.000914180 -0.002114823 -0.003127121 4 1 -0.000881338 0.001477829 0.003132423 5 1 -0.000004618 -0.000000554 0.000001727 6 1 0.000003083 0.000000832 0.000003852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003183733 RMS 0.001759445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003911534 RMS 0.001302390 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 132 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.09D-06 DEPred=-6.25D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 8.4853D-01 9.2271D-02 Trust test= 9.74D-01 RLast= 3.08D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45295 R2 0.00879 0.32495 R3 0.00274 0.01194 0.44519 R4 0.00742 0.00879 0.00274 0.45295 R5 0.00274 0.01193 -0.00034 0.00274 0.44518 A1 -0.00678 0.04421 -0.00150 -0.00679 -0.00151 A2 0.00427 -0.02483 0.01123 0.00428 0.01123 A3 0.00899 0.05542 0.00859 0.00899 0.00860 A4 -0.00678 0.04421 -0.00150 -0.00679 -0.00150 A5 0.00899 0.05543 0.00860 0.00899 0.00860 A6 0.00428 -0.02482 0.01124 0.00428 0.01124 D1 -0.01223 -0.04612 -0.00343 -0.01223 -0.00342 D2 -0.00155 -0.00571 -0.00116 -0.00155 -0.00116 D3 -0.00155 -0.00571 -0.00115 -0.00155 -0.00115 D4 0.00914 0.03470 0.00112 0.00914 0.00111 A1 A2 A3 A4 A5 A1 0.16358 A2 -0.01798 0.12745 A3 -0.01772 -0.04143 0.16533 A4 0.00358 -0.01799 -0.01772 0.16358 A5 -0.01772 -0.04143 0.00533 -0.01772 0.16534 A6 -0.01797 -0.03256 -0.04144 -0.01798 -0.04144 D1 0.00603 -0.00969 -0.01040 0.00603 -0.01040 D2 0.00229 -0.00370 -0.00046 0.00229 -0.00046 D3 0.00230 -0.00370 -0.00046 0.00230 -0.00046 D4 -0.00143 0.00229 0.00948 -0.00143 0.00949 A6 D1 D2 D3 D4 A6 0.12744 D1 -0.00969 0.02277 D2 -0.00370 0.00206 0.00273 D3 -0.00370 0.00206 0.00043 0.00273 D4 0.00230 -0.01636 -0.00120 -0.00120 0.01625 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01073 0.04919 0.14052 0.16000 0.16000 Eigenvalues --- 0.20212 0.38144 0.44467 0.44553 0.44553 Eigenvalues --- 0.468681000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.07331026D-02 Quartic linear search produced a step of -0.00701. Iteration 1 RMS(Cart)= 0.00006515 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91422 -0.00000 0.00000 0.00001 0.00001 1.91423 R2 2.71599 -0.00000 0.00001 -0.00000 0.00001 2.71599 R3 1.91575 0.00000 -0.00000 0.00002 0.00001 1.91577 R4 1.91422 -0.00000 0.00000 0.00001 0.00001 1.91423 R5 1.91576 0.00000 -0.00000 0.00002 0.00001 1.91577 A1 1.88369 -0.00063 -0.00002 0.00004 0.00002 1.88371 A2 1.90572 -0.00121 -0.00004 -0.00005 -0.00009 1.90563 A3 1.95909 -0.00059 -0.00003 0.00001 -0.00002 1.95907 A4 1.88369 -0.00063 -0.00002 0.00004 0.00002 1.88371 A5 1.95909 -0.00059 -0.00003 0.00001 -0.00002 1.95907 A6 1.90571 -0.00121 -0.00004 -0.00005 -0.00009 1.90563 D1 2.28638 0.00391 -0.00000 0.00000 0.00000 2.28638 D2 -1.89594 0.00163 -0.00008 -0.00003 -0.00011 -1.89605 D3 -1.89594 0.00163 -0.00008 -0.00003 -0.00011 -1.89605 D4 0.20492 -0.00066 -0.00016 -0.00005 -0.00022 0.20470 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000135 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-6.787603D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.013 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4372 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0138 -DE/DX = 0.0 ! ! R4 R(3,4) 1.013 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0138 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9273 -DE/DX = -0.0006 ! ! A2 A(1,2,5) 109.1895 -DE/DX = -0.0012 ! ! A3 A(3,2,5) 112.2476 -DE/DX = -0.0006 ! ! A4 A(2,3,4) 107.9275 -DE/DX = -0.0006 ! ! A5 A(2,3,6) 112.2476 -DE/DX = -0.0006 ! ! A6 A(4,3,6) 109.1893 -DE/DX = -0.0012 ! ! D1 D(1,2,3,4) 130.9999 -DE/DX = 0.0039 ! ! D2 D(1,2,3,6) -108.6296 -DE/DX = 0.0016 ! ! D3 D(5,2,3,4) -108.6295 -DE/DX = 0.0016 ! ! D4 D(5,2,3,6) 11.741 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00283249 RMS(Int)= 0.00284813 Iteration 2 RMS(Cart)= 0.00001076 RMS(Int)= 0.00284810 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00284810 Iteration 1 RMS(Cart)= 0.00113100 RMS(Int)= 0.00113958 Iteration 2 RMS(Cart)= 0.00045248 RMS(Int)= 0.00126920 Iteration 3 RMS(Cart)= 0.00018126 RMS(Int)= 0.00138230 Iteration 4 RMS(Cart)= 0.00007265 RMS(Int)= 0.00143492 Iteration 5 RMS(Cart)= 0.00002913 RMS(Int)= 0.00145704 Iteration 6 RMS(Cart)= 0.00001168 RMS(Int)= 0.00146606 Iteration 7 RMS(Cart)= 0.00000468 RMS(Int)= 0.00146970 Iteration 8 RMS(Cart)= 0.00000188 RMS(Int)= 0.00147116 Iteration 9 RMS(Cart)= 0.00000075 RMS(Int)= 0.00147175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.030165 -0.937957 0.184466 2 7 0 0.123815 -0.040627 0.628529 3 7 0 1.514430 0.040627 0.982440 4 1 0 1.861959 0.937957 0.666014 5 1 0 -0.480820 0.032279 1.438994 6 1 0 1.658071 -0.032279 1.983343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012968 0.000000 3 N 1.995035 1.437243 0.000000 4 H 2.707597 1.995038 1.012968 0.000000 5 H 1.648723 1.013781 2.046835 2.627996 0.000000 6 H 2.627994 2.046835 1.013782 1.648722 2.208017 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.7020998 24.5165321 23.8249250 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4753668024 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.04D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000879 0.001965 -0.003450 Rot= 1.000000 -0.000129 -0.000000 0.000508 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911783397 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000753352 -0.001438570 0.002713510 2 7 0.000230326 0.001449244 -0.003032218 3 7 0.001247222 -0.001449338 -0.002773527 4 1 -0.000635376 0.001438391 0.002743528 5 1 -0.000220632 0.000265219 0.000129414 6 1 0.000131812 -0.000264947 0.000219292 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032218 RMS 0.001545019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003341653 RMS 0.001144387 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 133 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45295 R2 0.00879 0.32495 R3 0.00274 0.01194 0.44519 R4 0.00742 0.00879 0.00274 0.45295 R5 0.00274 0.01193 -0.00034 0.00274 0.44518 A1 -0.00678 0.04421 -0.00150 -0.00679 -0.00151 A2 0.00427 -0.02483 0.01123 0.00428 0.01123 A3 0.00899 0.05542 0.00859 0.00899 0.00860 A4 -0.00678 0.04421 -0.00150 -0.00679 -0.00150 A5 0.00899 0.05543 0.00860 0.00899 0.00860 A6 0.00428 -0.02482 0.01124 0.00428 0.01124 D1 -0.01223 -0.04612 -0.00343 -0.01223 -0.00342 D2 -0.00155 -0.00571 -0.00116 -0.00155 -0.00116 D3 -0.00155 -0.00571 -0.00115 -0.00155 -0.00115 D4 0.00914 0.03470 0.00112 0.00914 0.00111 A1 A2 A3 A4 A5 A1 0.16358 A2 -0.01798 0.12745 A3 -0.01772 -0.04143 0.16533 A4 0.00358 -0.01799 -0.01772 0.16358 A5 -0.01772 -0.04143 0.00533 -0.01772 0.16534 A6 -0.01797 -0.03256 -0.04144 -0.01798 -0.04144 D1 0.00603 -0.00969 -0.01040 0.00603 -0.01040 D2 0.00229 -0.00370 -0.00046 0.00229 -0.00046 D3 0.00230 -0.00370 -0.00046 0.00230 -0.00046 D4 -0.00143 0.00229 0.00948 -0.00143 0.00949 A6 D1 D2 D3 D4 A6 0.12744 D1 -0.00969 0.02277 D2 -0.00370 0.00206 0.00273 D3 -0.00370 0.00206 0.00043 0.00273 D4 0.00230 -0.01636 -0.00120 -0.00120 0.01625 ITU= 0 Eigenvalues --- 0.01077 0.04991 0.14042 0.16000 0.16000 Eigenvalues --- 0.20203 0.38147 0.44468 0.44553 0.44553 Eigenvalues --- 0.468701000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17125753D-05 EMin= 1.07705529D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00584334 RMS(Int)= 0.00004284 Iteration 2 RMS(Cart)= 0.00003934 RMS(Int)= 0.00001570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001570 Iteration 1 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91423 0.00020 0.00000 -0.00007 -0.00007 1.91416 R2 2.71599 0.00075 0.00000 -0.00105 -0.00105 2.71494 R3 1.91577 0.00025 0.00000 0.00020 0.00020 1.91597 R4 1.91423 0.00020 0.00000 -0.00007 -0.00007 1.91416 R5 1.91577 0.00025 0.00000 0.00020 0.00020 1.91597 A1 1.88085 -0.00040 0.00000 0.00342 0.00340 1.88424 A2 1.90023 -0.00106 0.00000 0.00555 0.00551 1.90574 A3 1.95642 -0.00037 0.00000 0.00368 0.00366 1.96008 A4 1.88085 -0.00040 0.00000 0.00342 0.00340 1.88425 A5 1.95642 -0.00037 0.00000 0.00368 0.00366 1.96008 A6 1.90022 -0.00106 0.00000 0.00555 0.00551 1.90574 D1 2.30383 0.00334 0.00000 0.00000 0.00000 2.30383 D2 -1.88878 0.00155 0.00000 0.01129 0.01130 -1.87748 D3 -1.88878 0.00155 0.00000 0.01129 0.01130 -1.87747 D4 0.20179 -0.00024 0.00000 0.02259 0.02261 0.22440 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.010636 0.001800 NO RMS Displacement 0.005857 0.001200 NO Predicted change in Energy=-6.009451D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029611 -0.941180 0.185745 2 7 0 0.124090 -0.043581 0.629280 3 7 0 1.513829 0.043581 0.982968 4 1 0 1.860861 0.941180 0.666873 5 1 0 -0.484210 0.037907 1.436312 6 1 0 1.662330 -0.037906 1.982608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012932 0.000000 3 N 1.996879 1.436685 0.000000 4 H 2.710838 1.996882 1.012932 0.000000 5 H 1.652026 1.013889 2.048831 2.628173 0.000000 6 H 2.628171 2.048831 1.013889 1.652023 2.216263 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.9147678 24.4974914 23.8226948 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4724592406 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.10D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000202 -0.003606 0.000807 Rot= 1.000000 0.000237 -0.000000 -0.000932 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911789249 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000695245 -0.001390215 0.003055382 2 7 0.000664260 0.001991524 -0.003066010 3 7 0.000882238 -0.001991577 -0.003010467 4 1 -0.000849834 0.001390095 0.003015946 5 1 -0.000003943 -0.000000977 0.000001690 6 1 0.000002525 0.000001150 0.000003459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003066010 RMS 0.001685188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003753892 RMS 0.001249464 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 133 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.85D-06 DEPred=-6.01D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 8.4853D-01 8.8916D-02 Trust test= 9.74D-01 RLast= 2.96D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45289 R2 0.00857 0.32408 R3 0.00261 0.01144 0.44496 R4 0.00736 0.00857 0.00261 0.45289 R5 0.00261 0.01144 -0.00057 0.00261 0.44495 A1 -0.00686 0.04392 -0.00166 -0.00686 -0.00166 A2 0.00421 -0.02507 0.01112 0.00421 0.01113 A3 0.00898 0.05540 0.00853 0.00898 0.00854 A4 -0.00686 0.04392 -0.00166 -0.00686 -0.00166 A5 0.00899 0.05540 0.00853 0.00899 0.00854 A6 0.00421 -0.02506 0.01113 0.00422 0.01114 D1 -0.01202 -0.04531 -0.00304 -0.01202 -0.00304 D2 -0.00145 -0.00535 -0.00103 -0.00145 -0.00103 D3 -0.00145 -0.00535 -0.00103 -0.00145 -0.00103 D4 0.00912 0.03461 0.00098 0.00912 0.00098 A1 A2 A3 A4 A5 A1 0.16349 A2 -0.01806 0.12740 A3 -0.01774 -0.04147 0.16538 A4 0.00349 -0.01806 -0.01774 0.16349 A5 -0.01774 -0.04147 0.00538 -0.01774 0.16539 A6 -0.01805 -0.03260 -0.04147 -0.01805 -0.04148 D1 0.00628 -0.00951 -0.01030 0.00628 -0.01030 D2 0.00239 -0.00365 -0.00036 0.00240 -0.00036 D3 0.00241 -0.00365 -0.00037 0.00241 -0.00037 D4 -0.00148 0.00221 0.00957 -0.00148 0.00957 A6 D1 D2 D3 D4 A6 0.12739 D1 -0.00951 0.02215 D2 -0.00365 0.00186 0.00272 D3 -0.00365 0.00186 0.00042 0.00272 D4 0.00222 -0.01613 -0.00102 -0.00102 0.01639 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01102 0.04905 0.14049 0.16000 0.16000 Eigenvalues --- 0.20196 0.38115 0.44434 0.44553 0.44553 Eigenvalues --- 0.468131000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10222302D-02 Quartic linear search produced a step of -0.00856. Iteration 1 RMS(Cart)= 0.00007198 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91416 -0.00000 0.00000 0.00001 0.00001 1.91417 R2 2.71494 -0.00000 0.00001 0.00000 0.00001 2.71496 R3 1.91597 0.00000 -0.00000 0.00002 0.00001 1.91599 R4 1.91416 -0.00000 0.00000 0.00001 0.00001 1.91417 R5 1.91597 0.00000 -0.00000 0.00002 0.00001 1.91599 A1 1.88424 -0.00061 -0.00003 0.00004 0.00001 1.88425 A2 1.90574 -0.00116 -0.00005 -0.00004 -0.00009 1.90565 A3 1.96008 -0.00057 -0.00003 0.00000 -0.00003 1.96005 A4 1.88425 -0.00061 -0.00003 0.00004 0.00001 1.88426 A5 1.96008 -0.00057 -0.00003 0.00000 -0.00003 1.96005 A6 1.90574 -0.00116 -0.00005 -0.00004 -0.00009 1.90565 D1 2.30383 0.00375 -0.00000 0.00000 0.00000 2.30383 D2 -1.87748 0.00156 -0.00010 -0.00003 -0.00012 -1.87760 D3 -1.87747 0.00156 -0.00010 -0.00003 -0.00012 -1.87760 D4 0.22440 -0.00063 -0.00019 -0.00006 -0.00025 0.22415 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-5.977445D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0129 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4367 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0139 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0129 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0139 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9592 -DE/DX = -0.0006 ! ! A2 A(1,2,5) 109.191 -DE/DX = -0.0012 ! ! A3 A(3,2,5) 112.3045 -DE/DX = -0.0006 ! ! A4 A(2,3,4) 107.9594 -DE/DX = -0.0006 ! ! A5 A(2,3,6) 112.3045 -DE/DX = -0.0006 ! ! A6 A(4,3,6) 109.1907 -DE/DX = -0.0012 ! ! D1 D(1,2,3,4) 131.9999 -DE/DX = 0.0038 ! ! D2 D(1,2,3,6) -107.5716 -DE/DX = 0.0016 ! ! D3 D(5,2,3,4) -107.5713 -DE/DX = 0.0016 ! ! D4 D(5,2,3,6) 12.8572 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00283821 RMS(Int)= 0.00284663 Iteration 2 RMS(Cart)= 0.00001077 RMS(Int)= 0.00284661 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00284661 Iteration 1 RMS(Cart)= 0.00113212 RMS(Int)= 0.00113782 Iteration 2 RMS(Cart)= 0.00045246 RMS(Int)= 0.00126720 Iteration 3 RMS(Cart)= 0.00018107 RMS(Int)= 0.00137996 Iteration 4 RMS(Cart)= 0.00007250 RMS(Int)= 0.00143237 Iteration 5 RMS(Cart)= 0.00002904 RMS(Int)= 0.00145436 Iteration 6 RMS(Cart)= 0.00001163 RMS(Int)= 0.00146333 Iteration 7 RMS(Cart)= 0.00000466 RMS(Int)= 0.00146694 Iteration 8 RMS(Cart)= 0.00000187 RMS(Int)= 0.00146839 Iteration 9 RMS(Cart)= 0.00000075 RMS(Int)= 0.00146897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029862 -0.943037 0.190321 2 7 0 0.124696 -0.041981 0.626499 3 7 0 1.514626 0.041980 0.980237 4 1 0 1.858893 0.943037 0.671012 5 1 0 -0.481219 0.039165 1.435367 6 1 0 1.660155 -0.039164 1.980348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012937 0.000000 3 N 1.994910 1.436693 0.000000 4 H 2.712145 1.994914 1.012938 0.000000 5 H 1.648813 1.013896 2.047084 2.622470 0.000000 6 H 2.622469 2.047084 1.013897 1.648810 2.211023 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.7230040 24.5069544 23.8551955 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4816154609 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.06D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000885 0.001942 -0.003472 Rot= 1.000000 -0.000128 -0.000000 0.000502 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911890062 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000725537 -0.001357122 0.002597373 2 7 0.000198714 0.001332818 -0.002914442 3 7 0.001218679 -0.001332885 -0.002654955 4 1 -0.000604323 0.001357017 0.002628297 5 1 -0.000220197 0.000265519 0.000126885 6 1 0.000132663 -0.000265347 0.000216842 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914442 RMS 0.001474217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003186790 RMS 0.001093922 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 134 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45289 R2 0.00857 0.32408 R3 0.00261 0.01144 0.44496 R4 0.00736 0.00857 0.00261 0.45289 R5 0.00261 0.01144 -0.00057 0.00261 0.44495 A1 -0.00686 0.04392 -0.00166 -0.00686 -0.00166 A2 0.00421 -0.02507 0.01112 0.00421 0.01113 A3 0.00898 0.05540 0.00853 0.00898 0.00854 A4 -0.00686 0.04392 -0.00166 -0.00686 -0.00166 A5 0.00899 0.05540 0.00853 0.00899 0.00854 A6 0.00421 -0.02506 0.01113 0.00422 0.01114 D1 -0.01202 -0.04531 -0.00304 -0.01202 -0.00304 D2 -0.00145 -0.00535 -0.00103 -0.00145 -0.00103 D3 -0.00145 -0.00535 -0.00103 -0.00145 -0.00103 D4 0.00912 0.03461 0.00098 0.00912 0.00098 A1 A2 A3 A4 A5 A1 0.16349 A2 -0.01806 0.12740 A3 -0.01774 -0.04147 0.16538 A4 0.00349 -0.01806 -0.01774 0.16349 A5 -0.01774 -0.04147 0.00538 -0.01774 0.16539 A6 -0.01805 -0.03260 -0.04147 -0.01805 -0.04148 D1 0.00628 -0.00951 -0.01030 0.00628 -0.01030 D2 0.00239 -0.00365 -0.00036 0.00240 -0.00036 D3 0.00241 -0.00365 -0.00037 0.00241 -0.00037 D4 -0.00148 0.00221 0.00957 -0.00148 0.00957 A6 D1 D2 D3 D4 A6 0.12739 D1 -0.00951 0.02215 D2 -0.00365 0.00186 0.00272 D3 -0.00365 0.00186 0.00042 0.00272 D4 0.00222 -0.01613 -0.00102 -0.00102 0.01639 ITU= 0 Eigenvalues --- 0.01106 0.04978 0.14038 0.16000 0.16000 Eigenvalues --- 0.20187 0.38118 0.44435 0.44553 0.44553 Eigenvalues --- 0.468141000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13384493D-05 EMin= 1.10593286D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00564981 RMS(Int)= 0.00003986 Iteration 2 RMS(Cart)= 0.00003653 RMS(Int)= 0.00001458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001458 Iteration 1 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91417 0.00020 0.00000 -0.00005 -0.00005 1.91412 R2 2.71496 0.00076 0.00000 -0.00092 -0.00092 2.71404 R3 1.91599 0.00025 0.00000 0.00022 0.00022 1.91621 R4 1.91417 0.00020 0.00000 -0.00005 -0.00005 1.91412 R5 1.91599 0.00025 0.00000 0.00022 0.00022 1.91621 A1 1.88139 -0.00037 0.00000 0.00330 0.00328 1.88467 A2 1.90026 -0.00101 0.00000 0.00536 0.00533 1.90559 A3 1.95741 -0.00035 0.00000 0.00352 0.00350 1.96091 A4 1.88140 -0.00037 0.00000 0.00329 0.00328 1.88467 A5 1.95741 -0.00035 0.00000 0.00352 0.00350 1.96091 A6 1.90026 -0.00101 0.00000 0.00536 0.00533 1.90558 D1 2.32129 0.00319 0.00000 0.00000 0.00000 2.32129 D2 -1.87034 0.00148 0.00000 0.01090 0.01091 -1.85942 D3 -1.87033 0.00148 0.00000 0.01091 0.01092 -1.85942 D4 0.22123 -0.00022 0.00000 0.02181 0.02183 0.24306 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.010236 0.001800 NO RMS Displacement 0.005663 0.001200 NO Predicted change in Energy=-5.800888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029351 -0.946136 0.191569 2 7 0 0.124934 -0.044823 0.627247 3 7 0 1.514060 0.044821 0.980779 4 1 0 1.857847 0.946136 0.671864 5 1 0 -0.484521 0.044581 1.432723 6 1 0 1.664320 -0.044580 1.979604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012909 0.000000 3 N 1.996739 1.436208 0.000000 4 H 2.715307 1.996742 1.012910 0.000000 5 H 1.652019 1.014012 2.049044 2.622670 0.000000 6 H 2.622669 2.049043 1.014013 1.652016 2.219132 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.9243958 24.4867839 23.8519354 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4778361388 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.12D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000204 -0.003463 0.000813 Rot= 1.000000 0.000228 -0.000000 -0.000895 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911895712 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000665549 -0.001301127 0.002928643 2 7 0.000635213 0.001865857 -0.002938958 3 7 0.000847017 -0.001865877 -0.002884976 4 1 -0.000815366 0.001301062 0.002890514 5 1 -0.000003327 -0.000001332 0.000001664 6 1 0.000002012 0.000001418 0.000003113 ------------------------------------------------------------------- Cartesian Forces: Max 0.002938958 RMS 0.001606756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003585859 RMS 0.001193224 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 134 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.65D-06 DEPred=-5.80D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 8.4853D-01 8.5825D-02 Trust test= 9.74D-01 RLast= 2.86D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45283 R2 0.00833 0.32316 R3 0.00248 0.01095 0.44473 R4 0.00731 0.00834 0.00248 0.45283 R5 0.00248 0.01094 -0.00080 0.00248 0.44472 A1 -0.00693 0.04365 -0.00180 -0.00693 -0.00180 A2 0.00415 -0.02529 0.01103 0.00416 0.01103 A3 0.00898 0.05539 0.00848 0.00899 0.00849 A4 -0.00692 0.04365 -0.00180 -0.00693 -0.00180 A5 0.00899 0.05540 0.00848 0.00899 0.00849 A6 0.00415 -0.02529 0.01103 0.00416 0.01104 D1 -0.01182 -0.04454 -0.00268 -0.01182 -0.00268 D2 -0.00136 -0.00501 -0.00092 -0.00136 -0.00092 D3 -0.00136 -0.00501 -0.00091 -0.00136 -0.00091 D4 0.00910 0.03452 0.00085 0.00910 0.00085 A1 A2 A3 A4 A5 A1 0.16341 A2 -0.01812 0.12736 A3 -0.01774 -0.04150 0.16544 A4 0.00341 -0.01812 -0.01774 0.16341 A5 -0.01775 -0.04150 0.00544 -0.01775 0.16545 A6 -0.01811 -0.03264 -0.04150 -0.01811 -0.04151 D1 0.00651 -0.00936 -0.01022 0.00650 -0.01023 D2 0.00249 -0.00361 -0.00028 0.00249 -0.00028 D3 0.00250 -0.00361 -0.00028 0.00250 -0.00028 D4 -0.00152 0.00214 0.00966 -0.00151 0.00967 A6 D1 D2 D3 D4 A6 0.12735 D1 -0.00936 0.02158 D2 -0.00361 0.00167 0.00271 D3 -0.00361 0.00167 0.00041 0.00271 D4 0.00215 -0.01594 -0.00085 -0.00085 0.01654 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01132 0.04895 0.14043 0.16000 0.16000 Eigenvalues --- 0.20179 0.38083 0.44400 0.44553 0.44553 Eigenvalues --- 0.467601000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13239268D-02 Quartic linear search produced a step of -0.00980. Iteration 1 RMS(Cart)= 0.00007708 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91412 -0.00000 0.00000 0.00001 0.00001 1.91413 R2 2.71404 -0.00000 0.00001 0.00001 0.00002 2.71406 R3 1.91621 0.00000 -0.00000 0.00001 0.00001 1.91622 R4 1.91412 -0.00000 0.00000 0.00001 0.00001 1.91413 R5 1.91621 0.00000 -0.00000 0.00001 0.00001 1.91622 A1 1.88467 -0.00058 -0.00003 0.00003 -0.00000 1.88467 A2 1.90559 -0.00110 -0.00005 -0.00004 -0.00009 1.90550 A3 1.96091 -0.00054 -0.00003 -0.00000 -0.00004 1.96087 A4 1.88467 -0.00058 -0.00003 0.00003 -0.00000 1.88467 A5 1.96091 -0.00054 -0.00003 -0.00000 -0.00004 1.96087 A6 1.90558 -0.00110 -0.00005 -0.00004 -0.00009 1.90549 D1 2.32129 0.00359 -0.00000 0.00000 0.00000 2.32129 D2 -1.85942 0.00149 -0.00011 -0.00003 -0.00014 -1.85956 D3 -1.85942 0.00149 -0.00011 -0.00003 -0.00014 -1.85955 D4 0.24306 -0.00061 -0.00021 -0.00006 -0.00028 0.24278 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000156 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-5.323226D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0129 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4362 -DE/DX = 0.0 ! ! R3 R(2,5) 1.014 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0129 -DE/DX = 0.0 ! ! R5 R(3,6) 1.014 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9835 -DE/DX = -0.0006 ! ! A2 A(1,2,5) 109.1823 -DE/DX = -0.0011 ! ! A3 A(3,2,5) 112.3519 -DE/DX = -0.0005 ! ! A4 A(2,3,4) 107.9838 -DE/DX = -0.0006 ! ! A5 A(2,3,6) 112.3518 -DE/DX = -0.0005 ! ! A6 A(4,3,6) 109.1819 -DE/DX = -0.0011 ! ! D1 D(1,2,3,4) 132.9999 -DE/DX = 0.0036 ! ! D2 D(1,2,3,6) -106.5371 -DE/DX = 0.0015 ! ! D3 D(5,2,3,4) -106.5367 -DE/DX = 0.0015 ! ! D4 D(5,2,3,6) 13.9263 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00284355 RMS(Int)= 0.00284552 Iteration 2 RMS(Cart)= 0.00001079 RMS(Int)= 0.00284549 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00284549 Iteration 1 RMS(Cart)= 0.00113338 RMS(Int)= 0.00113651 Iteration 2 RMS(Cart)= 0.00045261 RMS(Int)= 0.00126571 Iteration 3 RMS(Cart)= 0.00018099 RMS(Int)= 0.00137822 Iteration 4 RMS(Cart)= 0.00007241 RMS(Int)= 0.00143047 Iteration 5 RMS(Cart)= 0.00002898 RMS(Int)= 0.00145238 Iteration 6 RMS(Cart)= 0.00001160 RMS(Int)= 0.00146130 Iteration 7 RMS(Cart)= 0.00000464 RMS(Int)= 0.00146489 Iteration 8 RMS(Cart)= 0.00000186 RMS(Int)= 0.00146634 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.00146691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029584 -0.947954 0.196166 2 7 0 0.125540 -0.043240 0.624449 3 7 0 1.514865 0.043239 0.978031 4 1 0 1.855855 0.947953 0.676014 5 1 0 -0.481512 0.045817 1.431785 6 1 0 1.662125 -0.045815 1.977341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012915 0.000000 3 N 1.994768 1.436219 0.000000 4 H 2.716542 1.994771 1.012915 0.000000 5 H 1.648809 1.014019 2.047296 2.616930 0.000000 6 H 2.616929 2.047296 1.014020 1.648806 2.213867 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.7308718 24.4964695 23.8842829 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4869708958 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.08D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000890 0.001918 -0.003493 Rot= 1.000000 -0.000126 -0.000000 0.000496 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911991625 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000695972 -0.001274406 0.002471770 2 7 0.000165801 0.001213490 -0.002787170 3 7 0.001186734 -0.001213532 -0.002527405 4 1 -0.000570267 0.001274359 0.002503887 5 1 -0.000219791 0.000266266 0.000124437 6 1 0.000133495 -0.000266177 0.000214480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002787170 RMS 0.001399271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003021343 RMS 0.001040333 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 135 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45283 R2 0.00833 0.32316 R3 0.00248 0.01095 0.44473 R4 0.00731 0.00834 0.00248 0.45283 R5 0.00248 0.01094 -0.00080 0.00248 0.44472 A1 -0.00693 0.04365 -0.00180 -0.00693 -0.00180 A2 0.00415 -0.02529 0.01103 0.00416 0.01103 A3 0.00898 0.05539 0.00848 0.00899 0.00849 A4 -0.00692 0.04365 -0.00180 -0.00693 -0.00180 A5 0.00899 0.05540 0.00848 0.00899 0.00849 A6 0.00415 -0.02529 0.01103 0.00416 0.01104 D1 -0.01182 -0.04454 -0.00268 -0.01182 -0.00268 D2 -0.00136 -0.00501 -0.00092 -0.00136 -0.00092 D3 -0.00136 -0.00501 -0.00091 -0.00136 -0.00091 D4 0.00910 0.03452 0.00085 0.00910 0.00085 A1 A2 A3 A4 A5 A1 0.16341 A2 -0.01812 0.12736 A3 -0.01774 -0.04150 0.16544 A4 0.00341 -0.01812 -0.01774 0.16341 A5 -0.01775 -0.04150 0.00544 -0.01775 0.16545 A6 -0.01811 -0.03264 -0.04150 -0.01811 -0.04151 D1 0.00651 -0.00936 -0.01022 0.00650 -0.01023 D2 0.00249 -0.00361 -0.00028 0.00249 -0.00028 D3 0.00250 -0.00361 -0.00028 0.00250 -0.00028 D4 -0.00152 0.00214 0.00966 -0.00151 0.00967 A6 D1 D2 D3 D4 A6 0.12735 D1 -0.00936 0.02158 D2 -0.00361 0.00167 0.00271 D3 -0.00361 0.00167 0.00041 0.00271 D4 0.00215 -0.01594 -0.00085 -0.00085 0.01654 ITU= 0 Eigenvalues --- 0.01136 0.04969 0.14033 0.16000 0.16000 Eigenvalues --- 0.20170 0.38086 0.44401 0.44553 0.44553 Eigenvalues --- 0.467611000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10081756D-05 EMin= 1.13607948D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00547275 RMS(Int)= 0.00003723 Iteration 2 RMS(Cart)= 0.00003405 RMS(Int)= 0.00001357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001357 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91413 0.00020 0.00000 -0.00004 -0.00004 1.91409 R2 2.71406 0.00076 0.00000 -0.00079 -0.00079 2.71327 R3 1.91622 0.00025 0.00000 0.00023 0.00023 1.91645 R4 1.91413 0.00020 0.00000 -0.00004 -0.00004 1.91409 R5 1.91622 0.00025 0.00000 0.00023 0.00023 1.91645 A1 1.88181 -0.00035 0.00000 0.00318 0.00317 1.88497 A2 1.90012 -0.00096 0.00000 0.00519 0.00516 1.90528 A3 1.95823 -0.00032 0.00000 0.00337 0.00335 1.96158 A4 1.88181 -0.00035 0.00000 0.00318 0.00317 1.88498 A5 1.95823 -0.00032 0.00000 0.00337 0.00335 1.96158 A6 1.90011 -0.00096 0.00000 0.00519 0.00516 1.90527 D1 2.33874 0.00302 0.00000 0.00000 0.00000 2.33874 D2 -1.85230 0.00141 0.00000 0.01055 0.01056 -1.84174 D3 -1.85229 0.00141 0.00000 0.01055 0.01056 -1.84173 D4 0.23986 -0.00019 0.00000 0.02110 0.02112 0.26097 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.009870 0.001800 NO RMS Displacement 0.005485 0.001200 NO Predicted change in Energy=-5.621103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029112 -0.950941 0.197383 2 7 0 0.125743 -0.045979 0.625192 3 7 0 1.514332 0.045978 0.978587 4 1 0 1.854858 0.950940 0.676857 5 1 0 -0.484733 0.051040 1.429177 6 1 0 1.666201 -0.051038 1.976591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012895 0.000000 3 N 1.996583 1.435800 0.000000 4 H 2.719630 1.996586 1.012895 0.000000 5 H 1.651930 1.014143 2.049223 2.617153 0.000000 6 H 2.617153 2.049223 1.014144 1.651926 2.221846 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.9217936 24.4752537 23.8800407 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4823769984 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000205 -0.003333 0.000819 Rot= 1.000000 0.000219 -0.000000 -0.000861 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911997101 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000634354 -0.001211485 0.002793749 2 7 0.000604942 0.001738875 -0.002803697 3 7 0.000808944 -0.001738868 -0.002751692 4 1 -0.000778305 0.001211457 0.002757183 5 1 -0.000002766 -0.000001629 0.000001646 6 1 0.000001539 0.000001650 0.000002810 ------------------------------------------------------------------- Cartesian Forces: Max 0.002803697 RMS 0.001524810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003408940 RMS 0.001134150 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 135 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.48D-06 DEPred=-5.62D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 8.4853D-01 8.2992D-02 Trust test= 9.74D-01 RLast= 2.77D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45277 R2 0.00810 0.32219 R3 0.00236 0.01045 0.44451 R4 0.00725 0.00810 0.00235 0.45277 R5 0.00236 0.01045 -0.00102 0.00235 0.44450 A1 -0.00699 0.04341 -0.00193 -0.00699 -0.00193 A2 0.00410 -0.02551 0.01093 0.00410 0.01094 A3 0.00899 0.05540 0.00844 0.00899 0.00845 A4 -0.00698 0.04341 -0.00193 -0.00699 -0.00193 A5 0.00899 0.05541 0.00844 0.00900 0.00845 A6 0.00410 -0.02551 0.01094 0.00410 0.01095 D1 -0.01164 -0.04380 -0.00235 -0.01164 -0.00235 D2 -0.00128 -0.00469 -0.00081 -0.00128 -0.00081 D3 -0.00128 -0.00469 -0.00081 -0.00128 -0.00081 D4 0.00909 0.03443 0.00074 0.00908 0.00073 A1 A2 A3 A4 A5 A1 0.16335 A2 -0.01818 0.12732 A3 -0.01773 -0.04152 0.16550 A4 0.00335 -0.01818 -0.01773 0.16335 A5 -0.01774 -0.04153 0.00551 -0.01774 0.16551 A6 -0.01817 -0.03268 -0.04153 -0.01817 -0.04153 D1 0.00670 -0.00922 -0.01017 0.00670 -0.01017 D2 0.00258 -0.00357 -0.00020 0.00258 -0.00020 D3 0.00259 -0.00357 -0.00020 0.00259 -0.00020 D4 -0.00153 0.00208 0.00977 -0.00153 0.00977 A6 D1 D2 D3 D4 A6 0.12731 D1 -0.00922 0.02108 D2 -0.00357 0.00151 0.00271 D3 -0.00357 0.00151 0.00041 0.00271 D4 0.00208 -0.01577 -0.00069 -0.00069 0.01669 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01164 0.04889 0.14036 0.16000 0.16000 Eigenvalues --- 0.20162 0.38049 0.44367 0.44553 0.44553 Eigenvalues --- 0.467091000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16356845D-02 Quartic linear search produced a step of -0.01079. Iteration 1 RMS(Cart)= 0.00008072 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91409 -0.00000 0.00000 0.00001 0.00001 1.91410 R2 2.71327 -0.00000 0.00001 0.00002 0.00003 2.71329 R3 1.91645 0.00000 -0.00000 0.00001 0.00001 1.91646 R4 1.91409 -0.00000 0.00000 0.00001 0.00001 1.91410 R5 1.91645 0.00000 -0.00000 0.00001 0.00001 1.91647 A1 1.88497 -0.00055 -0.00003 0.00003 -0.00001 1.88497 A2 1.90528 -0.00105 -0.00006 -0.00004 -0.00009 1.90518 A3 1.96158 -0.00052 -0.00004 -0.00000 -0.00004 1.96154 A4 1.88498 -0.00055 -0.00003 0.00003 -0.00001 1.88497 A5 1.96158 -0.00052 -0.00004 -0.00000 -0.00004 1.96154 A6 1.90527 -0.00105 -0.00006 -0.00004 -0.00009 1.90518 D1 2.33874 0.00341 -0.00000 0.00000 0.00000 2.33874 D2 -1.84174 0.00141 -0.00011 -0.00003 -0.00015 -1.84189 D3 -1.84173 0.00141 -0.00011 -0.00003 -0.00015 -1.84188 D4 0.26097 -0.00058 -0.00023 -0.00007 -0.00029 0.26068 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-4.785957D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0129 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4358 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0141 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0129 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0141 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.001 -DE/DX = -0.0006 ! ! A2 A(1,2,5) 109.1643 -DE/DX = -0.001 ! ! A3 A(3,2,5) 112.3904 -DE/DX = -0.0005 ! ! A4 A(2,3,4) 108.0012 -DE/DX = -0.0006 ! ! A5 A(2,3,6) 112.3903 -DE/DX = -0.0005 ! ! A6 A(4,3,6) 109.1639 -DE/DX = -0.001 ! ! D1 D(1,2,3,4) 133.9999 -DE/DX = 0.0034 ! ! D2 D(1,2,3,6) -105.5239 -DE/DX = 0.0014 ! ! D3 D(5,2,3,4) -105.5235 -DE/DX = 0.0014 ! ! D4 D(5,2,3,6) 14.9527 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00284854 RMS(Int)= 0.00284475 Iteration 2 RMS(Cart)= 0.00001082 RMS(Int)= 0.00284472 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00284472 Iteration 1 RMS(Cart)= 0.00113477 RMS(Int)= 0.00113562 Iteration 2 RMS(Cart)= 0.00045293 RMS(Int)= 0.00126469 Iteration 3 RMS(Cart)= 0.00018102 RMS(Int)= 0.00137703 Iteration 4 RMS(Cart)= 0.00007239 RMS(Int)= 0.00142917 Iteration 5 RMS(Cart)= 0.00002895 RMS(Int)= 0.00145102 Iteration 6 RMS(Cart)= 0.00001158 RMS(Int)= 0.00145991 Iteration 7 RMS(Cart)= 0.00000463 RMS(Int)= 0.00146349 Iteration 8 RMS(Cart)= 0.00000185 RMS(Int)= 0.00146493 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.00146550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029329 -0.952719 0.202002 2 7 0 0.126351 -0.044415 0.622376 3 7 0 1.515144 0.044413 0.975824 4 1 0 1.852840 0.952719 0.681018 5 1 0 -0.481707 0.052255 1.428243 6 1 0 1.663989 -0.052254 1.974323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012900 0.000000 3 N 1.994610 1.435814 0.000000 4 H 2.720792 1.994613 1.012901 0.000000 5 H 1.648722 1.014150 2.047476 2.611377 0.000000 6 H 2.611377 2.047475 1.014150 1.648719 2.216560 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.7267738 24.4851661 23.9122411 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4914986234 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.09D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000895 0.001894 -0.003514 Rot= 1.000000 -0.000125 0.000000 0.000489 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912087873 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000664848 -0.001191145 0.002337817 2 7 0.000131728 0.001092417 -0.002651506 3 7 0.001151792 -0.001092437 -0.002391919 4 1 -0.000533576 0.001191136 0.002371370 5 1 -0.000219411 0.000267424 0.000122050 6 1 0.000134314 -0.000267394 0.000212189 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651506 RMS 0.001320875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002846809 RMS 0.000984145 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 136 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45277 R2 0.00810 0.32219 R3 0.00236 0.01045 0.44451 R4 0.00725 0.00810 0.00235 0.45277 R5 0.00236 0.01045 -0.00102 0.00235 0.44450 A1 -0.00699 0.04341 -0.00193 -0.00699 -0.00193 A2 0.00410 -0.02551 0.01093 0.00410 0.01094 A3 0.00899 0.05540 0.00844 0.00899 0.00845 A4 -0.00698 0.04341 -0.00193 -0.00699 -0.00193 A5 0.00899 0.05541 0.00844 0.00900 0.00845 A6 0.00410 -0.02551 0.01094 0.00410 0.01095 D1 -0.01164 -0.04380 -0.00235 -0.01164 -0.00235 D2 -0.00128 -0.00469 -0.00081 -0.00128 -0.00081 D3 -0.00128 -0.00469 -0.00081 -0.00128 -0.00081 D4 0.00909 0.03443 0.00074 0.00908 0.00073 A1 A2 A3 A4 A5 A1 0.16335 A2 -0.01818 0.12732 A3 -0.01773 -0.04152 0.16550 A4 0.00335 -0.01818 -0.01773 0.16335 A5 -0.01774 -0.04153 0.00551 -0.01774 0.16551 A6 -0.01817 -0.03268 -0.04153 -0.01817 -0.04153 D1 0.00670 -0.00922 -0.01017 0.00670 -0.01017 D2 0.00258 -0.00357 -0.00020 0.00258 -0.00020 D3 0.00259 -0.00357 -0.00020 0.00259 -0.00020 D4 -0.00153 0.00208 0.00977 -0.00153 0.00977 A6 D1 D2 D3 D4 A6 0.12731 D1 -0.00922 0.02108 D2 -0.00357 0.00151 0.00271 D3 -0.00357 0.00151 0.00041 0.00271 D4 0.00208 -0.01577 -0.00069 -0.00069 0.01669 ITU= 0 Eigenvalues --- 0.01167 0.04962 0.14026 0.16000 0.16000 Eigenvalues --- 0.20153 0.38052 0.44368 0.44553 0.44553 Eigenvalues --- 0.467111000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.07264389D-05 EMin= 1.16724364D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00531150 RMS(Int)= 0.00003490 Iteration 2 RMS(Cart)= 0.00003187 RMS(Int)= 0.00001268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001268 Iteration 1 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91410 0.00020 0.00000 -0.00003 -0.00003 1.91408 R2 2.71330 0.00076 0.00000 -0.00067 -0.00067 2.71262 R3 1.91647 0.00025 0.00000 0.00025 0.00025 1.91671 R4 1.91411 0.00020 0.00000 -0.00003 -0.00003 1.91408 R5 1.91647 0.00025 0.00000 0.00025 0.00025 1.91671 A1 1.88211 -0.00032 0.00000 0.00308 0.00306 1.88517 A2 1.89981 -0.00090 0.00000 0.00504 0.00501 1.90482 A3 1.95890 -0.00030 0.00000 0.00323 0.00322 1.96212 A4 1.88211 -0.00032 0.00000 0.00308 0.00306 1.88517 A5 1.95890 -0.00030 0.00000 0.00323 0.00322 1.96212 A6 1.89980 -0.00090 0.00000 0.00504 0.00501 1.90481 D1 2.35619 0.00285 0.00000 0.00000 0.00000 2.35619 D2 -1.83463 0.00134 0.00000 0.01022 0.01023 -1.82439 D3 -1.83462 0.00134 0.00000 0.01022 0.01023 -1.82439 D4 0.25775 -0.00016 0.00000 0.02045 0.02046 0.27821 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.009538 0.001800 NO RMS Displacement 0.005323 0.001200 NO Predicted change in Energy=-5.467115D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028892 -0.955604 0.203191 2 7 0 0.126521 -0.047061 0.623115 3 7 0 1.514641 0.047059 0.976391 4 1 0 1.851889 0.955603 0.681853 5 1 0 -0.484854 0.057303 1.425669 6 1 0 1.667984 -0.057301 1.973567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012887 0.000000 3 N 1.996413 1.435458 0.000000 4 H 2.723815 1.996416 1.012887 0.000000 5 H 1.651767 1.014281 2.049375 2.611623 0.000000 6 H 2.611622 2.049374 1.014281 1.651763 2.224418 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.9080136 24.4629829 23.9070690 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4861459065 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.15D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000207 -0.003214 0.000823 Rot= 1.000000 0.000211 -0.000000 -0.000830 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912093202 A.U. after 8 cycles NFock= 8 Conv=0.95D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000601818 -0.001121917 0.002651690 2 7 0.000573555 0.001611570 -0.002661224 3 7 0.000768405 -0.001611543 -0.002611544 4 1 -0.000738989 0.001121909 0.002616894 5 1 -0.000002256 -0.000001875 0.000001635 6 1 0.000001103 0.000001856 0.000002550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002661224 RMS 0.001439931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003224473 RMS 0.001072666 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 136 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.33D-06 DEPred=-5.47D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 8.4853D-01 8.0409D-02 Trust test= 9.75D-01 RLast= 2.68D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45272 R2 0.00786 0.32118 R3 0.00224 0.00997 0.44429 R4 0.00719 0.00786 0.00223 0.45272 R5 0.00224 0.00997 -0.00123 0.00224 0.44429 A1 -0.00704 0.04318 -0.00204 -0.00704 -0.00204 A2 0.00405 -0.02572 0.01085 0.00405 0.01085 A3 0.00900 0.05543 0.00841 0.00900 0.00842 A4 -0.00704 0.04318 -0.00204 -0.00704 -0.00204 A5 0.00900 0.05543 0.00841 0.00901 0.00842 A6 0.00405 -0.02571 0.01085 0.00405 0.01086 D1 -0.01147 -0.04310 -0.00204 -0.01147 -0.00204 D2 -0.00120 -0.00438 -0.00071 -0.00120 -0.00071 D3 -0.00120 -0.00438 -0.00071 -0.00120 -0.00071 D4 0.00907 0.03434 0.00063 0.00907 0.00063 A1 A2 A3 A4 A5 A1 0.16330 A2 -0.01823 0.12729 A3 -0.01771 -0.04154 0.16558 A4 0.00330 -0.01823 -0.01772 0.16330 A5 -0.01772 -0.04155 0.00558 -0.01772 0.16559 A6 -0.01822 -0.03272 -0.04155 -0.01822 -0.04155 D1 0.00686 -0.00909 -0.01013 0.00686 -0.01013 D2 0.00266 -0.00353 -0.00012 0.00266 -0.00012 D3 0.00267 -0.00353 -0.00013 0.00267 -0.00013 D4 -0.00153 0.00202 0.00988 -0.00153 0.00989 A6 D1 D2 D3 D4 A6 0.12728 D1 -0.00909 0.02063 D2 -0.00353 0.00135 0.00271 D3 -0.00353 0.00135 0.00041 0.00271 D4 0.00203 -0.01562 -0.00053 -0.00053 0.01686 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01196 0.04885 0.14027 0.16000 0.16000 Eigenvalues --- 0.20144 0.38013 0.44335 0.44553 0.44553 Eigenvalues --- 0.466621000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19554065D-02 Quartic linear search produced a step of -0.01157. Iteration 1 RMS(Cart)= 0.00008321 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91408 -0.00000 0.00000 0.00001 0.00001 1.91409 R2 2.71262 -0.00000 0.00001 0.00002 0.00003 2.71265 R3 1.91671 0.00000 -0.00000 0.00001 0.00001 1.91672 R4 1.91408 -0.00000 0.00000 0.00001 0.00001 1.91409 R5 1.91671 0.00000 -0.00000 0.00001 0.00001 1.91672 A1 1.88517 -0.00052 -0.00004 0.00002 -0.00001 1.88516 A2 1.90482 -0.00099 -0.00006 -0.00004 -0.00009 1.90473 A3 1.96212 -0.00049 -0.00004 -0.00001 -0.00004 1.96207 A4 1.88517 -0.00052 -0.00004 0.00002 -0.00001 1.88516 A5 1.96212 -0.00049 -0.00004 -0.00001 -0.00004 1.96207 A6 1.90481 -0.00099 -0.00006 -0.00004 -0.00009 1.90472 D1 2.35619 0.00322 -0.00000 0.00000 0.00000 2.35619 D2 -1.82439 0.00134 -0.00012 -0.00003 -0.00015 -1.82455 D3 -1.82439 0.00134 -0.00012 -0.00003 -0.00015 -1.82454 D4 0.27821 -0.00055 -0.00024 -0.00007 -0.00031 0.27791 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000164 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-4.337493D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0129 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4355 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0143 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0129 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0143 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0123 -DE/DX = -0.0005 ! ! A2 A(1,2,5) 109.1382 -DE/DX = -0.001 ! ! A3 A(3,2,5) 112.421 -DE/DX = -0.0005 ! ! A4 A(2,3,4) 108.0125 -DE/DX = -0.0005 ! ! A5 A(2,3,6) 112.4209 -DE/DX = -0.0005 ! ! A6 A(4,3,6) 109.1377 -DE/DX = -0.001 ! ! D1 D(1,2,3,4) 134.9999 -DE/DX = 0.0032 ! ! D2 D(1,2,3,6) -104.5301 -DE/DX = 0.0013 ! ! D3 D(5,2,3,4) -104.5296 -DE/DX = 0.0013 ! ! D4 D(5,2,3,6) 15.9404 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00285321 RMS(Int)= 0.00284429 Iteration 2 RMS(Cart)= 0.00001084 RMS(Int)= 0.00284427 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00284427 Iteration 1 RMS(Cart)= 0.00113628 RMS(Int)= 0.00113509 Iteration 2 RMS(Cart)= 0.00045339 RMS(Int)= 0.00126410 Iteration 3 RMS(Cart)= 0.00018115 RMS(Int)= 0.00137633 Iteration 4 RMS(Cart)= 0.00007242 RMS(Int)= 0.00142841 Iteration 5 RMS(Cart)= 0.00002896 RMS(Int)= 0.00145023 Iteration 6 RMS(Cart)= 0.00001158 RMS(Int)= 0.00145910 Iteration 7 RMS(Cart)= 0.00000463 RMS(Int)= 0.00146267 Iteration 8 RMS(Cart)= 0.00000185 RMS(Int)= 0.00146411 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.00146468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029093 -0.957343 0.207832 2 7 0 0.127131 -0.045516 0.620283 3 7 0 1.515460 0.045514 0.973612 4 1 0 1.849846 0.957343 0.686026 5 1 0 -0.481812 0.058499 1.424738 6 1 0 1.665757 -0.058498 1.971295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012893 0.000000 3 N 1.994438 1.435474 0.000000 4 H 2.724905 1.994441 1.012893 0.000000 5 H 1.648560 1.014287 2.047627 2.605810 0.000000 6 H 2.605810 2.047627 1.014287 1.648556 2.219114 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.7117232 24.4731252 23.9391260 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4952608331 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.11D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000900 0.001868 -0.003534 Rot= 1.000000 -0.000123 0.000000 0.000483 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912178629 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000632333 -0.001107967 0.002196514 2 7 0.000096618 0.000970609 -0.002508442 3 7 0.001114223 -0.000970613 -0.002249435 4 1 -0.000494581 0.001107976 0.002231707 5 1 -0.000219051 0.000268954 0.000119705 6 1 0.000135125 -0.000268960 0.000209950 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508442 RMS 0.001239655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002664522 RMS 0.000925843 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 137 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45272 R2 0.00786 0.32118 R3 0.00224 0.00997 0.44429 R4 0.00719 0.00786 0.00223 0.45272 R5 0.00224 0.00997 -0.00123 0.00224 0.44429 A1 -0.00704 0.04318 -0.00204 -0.00704 -0.00204 A2 0.00405 -0.02572 0.01085 0.00405 0.01085 A3 0.00900 0.05543 0.00841 0.00900 0.00842 A4 -0.00704 0.04318 -0.00204 -0.00704 -0.00204 A5 0.00900 0.05543 0.00841 0.00901 0.00842 A6 0.00405 -0.02571 0.01085 0.00405 0.01086 D1 -0.01147 -0.04310 -0.00204 -0.01147 -0.00204 D2 -0.00120 -0.00438 -0.00071 -0.00120 -0.00071 D3 -0.00120 -0.00438 -0.00071 -0.00120 -0.00071 D4 0.00907 0.03434 0.00063 0.00907 0.00063 A1 A2 A3 A4 A5 A1 0.16330 A2 -0.01823 0.12729 A3 -0.01771 -0.04154 0.16558 A4 0.00330 -0.01823 -0.01772 0.16330 A5 -0.01772 -0.04155 0.00558 -0.01772 0.16559 A6 -0.01822 -0.03272 -0.04155 -0.01822 -0.04155 D1 0.00686 -0.00909 -0.01013 0.00686 -0.01013 D2 0.00266 -0.00353 -0.00012 0.00266 -0.00012 D3 0.00267 -0.00353 -0.00013 0.00267 -0.00013 D4 -0.00153 0.00202 0.00988 -0.00153 0.00989 A6 D1 D2 D3 D4 A6 0.12728 D1 -0.00909 0.02063 D2 -0.00353 0.00135 0.00271 D3 -0.00353 0.00135 0.00041 0.00271 D4 0.00203 -0.01562 -0.00053 -0.00053 0.01686 ITU= 0 Eigenvalues --- 0.01199 0.04958 0.14017 0.16000 0.16000 Eigenvalues --- 0.20135 0.38016 0.44336 0.44553 0.44553 Eigenvalues --- 0.466641000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04879467D-05 EMin= 1.19921484D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00516512 RMS(Int)= 0.00003285 Iteration 2 RMS(Cart)= 0.00002995 RMS(Int)= 0.00001189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001189 Iteration 1 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91409 0.00020 0.00000 -0.00001 -0.00001 1.91408 R2 2.71265 0.00077 0.00000 -0.00056 -0.00056 2.71209 R3 1.91672 0.00025 0.00000 0.00026 0.00026 1.91698 R4 1.91409 0.00020 0.00000 -0.00001 -0.00001 1.91408 R5 1.91673 0.00025 0.00000 0.00026 0.00026 1.91698 A1 1.88230 -0.00029 0.00000 0.00299 0.00297 1.88527 A2 1.89936 -0.00084 0.00000 0.00490 0.00488 1.90423 A3 1.95943 -0.00027 0.00000 0.00311 0.00310 1.96253 A4 1.88230 -0.00029 0.00000 0.00299 0.00297 1.88527 A5 1.95943 -0.00027 0.00000 0.00311 0.00310 1.96252 A6 1.89935 -0.00084 0.00000 0.00490 0.00488 1.90423 D1 2.37365 0.00266 0.00000 0.00000 0.00000 2.37365 D2 -1.81729 0.00127 0.00000 0.00993 0.00993 -1.80735 D3 -1.81728 0.00127 0.00000 0.00993 0.00993 -1.80734 D4 0.27497 -0.00013 0.00000 0.01985 0.01987 0.29484 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.009236 0.001800 NO RMS Displacement 0.005176 0.001200 NO Predicted change in Energy=-5.336105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028689 -0.960135 0.208994 2 7 0 0.127271 -0.048077 0.621017 3 7 0 1.514985 0.048075 0.974190 4 1 0 1.848936 0.960135 0.686854 5 1 0 -0.484892 0.063387 1.422196 6 1 0 1.669678 -0.063385 1.970535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012885 0.000000 3 N 1.996232 1.435175 0.000000 4 H 2.727867 1.996235 1.012886 0.000000 5 H 1.651538 1.014424 2.049501 2.606077 0.000000 6 H 2.606076 2.049500 1.014424 1.651534 2.226862 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.8840340 24.4500455 23.9330771 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4892024629 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000208 -0.003106 0.000827 Rot= 1.000000 0.000204 0.000000 -0.000802 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912183833 A.U. after 8 cycles NFock= 8 Conv=0.91D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000568076 -0.001032963 0.002503346 2 7 0.000541144 0.001484799 -0.002512430 3 7 0.000725742 -0.001484762 -0.002465359 4 1 -0.000697719 0.001032961 0.002470485 5 1 -0.000001791 -0.000002076 0.000001630 6 1 0.000000700 0.000002041 0.000002327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002512430 RMS 0.001352623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003033635 RMS 0.001009143 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 137 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.20D-06 DEPred=-5.34D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 8.4853D-01 7.8061D-02 Trust test= 9.75D-01 RLast= 2.60D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45266 R2 0.00761 0.32015 R3 0.00212 0.00949 0.44409 R4 0.00713 0.00762 0.00212 0.45266 R5 0.00212 0.00949 -0.00143 0.00212 0.44409 A1 -0.00708 0.04298 -0.00215 -0.00709 -0.00215 A2 0.00400 -0.02591 0.01077 0.00400 0.01078 A3 0.00902 0.05546 0.00839 0.00902 0.00839 A4 -0.00708 0.04298 -0.00215 -0.00709 -0.00215 A5 0.00902 0.05547 0.00839 0.00902 0.00840 A6 0.00400 -0.02591 0.01077 0.00400 0.01078 D1 -0.01131 -0.04244 -0.00176 -0.01131 -0.00176 D2 -0.00112 -0.00409 -0.00061 -0.00112 -0.00062 D3 -0.00112 -0.00409 -0.00061 -0.00112 -0.00061 D4 0.00907 0.03426 0.00053 0.00907 0.00053 A1 A2 A3 A4 A5 A1 0.16327 A2 -0.01827 0.12726 A3 -0.01769 -0.04156 0.16566 A4 0.00327 -0.01827 -0.01769 0.16327 A5 -0.01769 -0.04156 0.00566 -0.01769 0.16567 A6 -0.01826 -0.03275 -0.04156 -0.01827 -0.04157 D1 0.00700 -0.00898 -0.01011 0.00700 -0.01011 D2 0.00274 -0.00350 -0.00005 0.00274 -0.00005 D3 0.00275 -0.00350 -0.00005 0.00275 -0.00005 D4 -0.00151 0.00198 0.01001 -0.00151 0.01001 A6 D1 D2 D3 D4 A6 0.12725 D1 -0.00898 0.02024 D2 -0.00350 0.00122 0.00271 D3 -0.00350 0.00122 0.00041 0.00272 D4 0.00198 -0.01551 -0.00039 -0.00039 0.01703 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01228 0.04883 0.14016 0.16000 0.16000 Eigenvalues --- 0.20126 0.37976 0.44303 0.44553 0.44553 Eigenvalues --- 0.466191000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.22813622D-02 Quartic linear search produced a step of -0.01218. Iteration 1 RMS(Cart)= 0.00008483 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91408 -0.00000 0.00000 0.00001 0.00001 1.91408 R2 2.71209 -0.00000 0.00001 0.00003 0.00003 2.71212 R3 1.91698 0.00000 -0.00000 0.00001 0.00001 1.91699 R4 1.91408 -0.00000 0.00000 0.00001 0.00001 1.91408 R5 1.91698 0.00000 -0.00000 0.00001 0.00001 1.91699 A1 1.88527 -0.00049 -0.00004 0.00002 -0.00002 1.88525 A2 1.90423 -0.00093 -0.00006 -0.00003 -0.00009 1.90414 A3 1.96253 -0.00046 -0.00004 -0.00001 -0.00005 1.96248 A4 1.88527 -0.00049 -0.00004 0.00002 -0.00002 1.88525 A5 1.96252 -0.00046 -0.00004 -0.00001 -0.00005 1.96248 A6 1.90423 -0.00093 -0.00006 -0.00003 -0.00009 1.90413 D1 2.37365 0.00303 -0.00000 0.00000 0.00000 2.37365 D2 -1.80735 0.00126 -0.00012 -0.00004 -0.00016 -1.80751 D3 -1.80734 0.00126 -0.00012 -0.00004 -0.00016 -1.80750 D4 0.29484 -0.00052 -0.00024 -0.00007 -0.00031 0.29453 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-3.957568D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0129 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4352 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0144 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0129 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0144 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0179 -DE/DX = -0.0005 ! ! A2 A(1,2,5) 109.1046 -DE/DX = -0.0009 ! ! A3 A(3,2,5) 112.4444 -DE/DX = -0.0005 ! ! A4 A(2,3,4) 108.0181 -DE/DX = -0.0005 ! ! A5 A(2,3,6) 112.4444 -DE/DX = -0.0005 ! ! A6 A(4,3,6) 109.1041 -DE/DX = -0.0009 ! ! D1 D(1,2,3,4) 135.9999 -DE/DX = 0.003 ! ! D2 D(1,2,3,6) -103.5537 -DE/DX = 0.0013 ! ! D3 D(5,2,3,4) -103.5532 -DE/DX = 0.0013 ! ! D4 D(5,2,3,6) 16.8931 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00285758 RMS(Int)= 0.00284413 Iteration 2 RMS(Cart)= 0.00001086 RMS(Int)= 0.00284410 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00284410 Iteration 1 RMS(Cart)= 0.00113789 RMS(Int)= 0.00113491 Iteration 2 RMS(Cart)= 0.00045398 RMS(Int)= 0.00126389 Iteration 3 RMS(Cart)= 0.00018137 RMS(Int)= 0.00137609 Iteration 4 RMS(Cart)= 0.00007250 RMS(Int)= 0.00142814 Iteration 5 RMS(Cart)= 0.00002898 RMS(Int)= 0.00144995 Iteration 6 RMS(Cart)= 0.00001159 RMS(Int)= 0.00145882 Iteration 7 RMS(Cart)= 0.00000463 RMS(Int)= 0.00146239 Iteration 8 RMS(Cart)= 0.00000185 RMS(Int)= 0.00146382 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.00146439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028873 -0.961836 0.213658 2 7 0 0.127882 -0.046551 0.618170 3 7 0 1.515809 0.046550 0.971396 4 1 0 1.846868 0.961836 0.691038 5 1 0 -0.481836 0.064567 1.421266 6 1 0 1.667438 -0.064565 1.968257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012891 0.000000 3 N 1.994255 1.435193 0.000000 4 H 2.728885 1.994258 1.012891 0.000000 5 H 1.648331 1.014429 2.047753 2.600228 0.000000 6 H 2.600228 2.047753 1.014430 1.648327 2.221542 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6866647 24.4604198 23.9649922 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4983156035 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.12D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000905 0.001842 -0.003553 Rot= 1.000000 -0.000121 0.000000 0.000476 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912263742 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000598576 -0.001025409 0.002048751 2 7 0.000060578 0.000848948 -0.002358862 3 7 0.001074358 -0.000848940 -0.002100787 4 1 -0.000453584 0.001025419 0.002085759 5 1 -0.000218707 0.000270823 0.000117389 6 1 0.000135932 -0.000270842 0.000207750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358862 RMS 0.001156181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002475660 RMS 0.000865884 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 138 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45266 R2 0.00761 0.32015 R3 0.00212 0.00949 0.44409 R4 0.00713 0.00762 0.00212 0.45266 R5 0.00212 0.00949 -0.00143 0.00212 0.44409 A1 -0.00708 0.04298 -0.00215 -0.00709 -0.00215 A2 0.00400 -0.02591 0.01077 0.00400 0.01078 A3 0.00902 0.05546 0.00839 0.00902 0.00839 A4 -0.00708 0.04298 -0.00215 -0.00709 -0.00215 A5 0.00902 0.05547 0.00839 0.00902 0.00840 A6 0.00400 -0.02591 0.01077 0.00400 0.01078 D1 -0.01131 -0.04244 -0.00176 -0.01131 -0.00176 D2 -0.00112 -0.00409 -0.00061 -0.00112 -0.00062 D3 -0.00112 -0.00409 -0.00061 -0.00112 -0.00061 D4 0.00907 0.03426 0.00053 0.00907 0.00053 A1 A2 A3 A4 A5 A1 0.16327 A2 -0.01827 0.12726 A3 -0.01769 -0.04156 0.16566 A4 0.00327 -0.01827 -0.01769 0.16327 A5 -0.01769 -0.04156 0.00566 -0.01769 0.16567 A6 -0.01826 -0.03275 -0.04156 -0.01827 -0.04157 D1 0.00700 -0.00898 -0.01011 0.00700 -0.01011 D2 0.00274 -0.00350 -0.00005 0.00274 -0.00005 D3 0.00275 -0.00350 -0.00005 0.00275 -0.00005 D4 -0.00151 0.00198 0.01001 -0.00151 0.01001 A6 D1 D2 D3 D4 A6 0.12725 D1 -0.00898 0.02024 D2 -0.00350 0.00122 0.00271 D3 -0.00350 0.00122 0.00041 0.00272 D4 0.00198 -0.01551 -0.00039 -0.00039 0.01703 ITU= 0 Eigenvalues --- 0.01232 0.04957 0.14006 0.16000 0.16000 Eigenvalues --- 0.20117 0.37978 0.44304 0.44553 0.44553 Eigenvalues --- 0.466201000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02878431D-05 EMin= 1.23181916D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00503259 RMS(Int)= 0.00003105 Iteration 2 RMS(Cart)= 0.00002825 RMS(Int)= 0.00001119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001119 Iteration 1 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91409 0.00020 0.00000 -0.00000 -0.00000 1.91408 R2 2.71212 0.00077 0.00000 -0.00046 -0.00046 2.71166 R3 1.91699 0.00025 0.00000 0.00027 0.00027 1.91726 R4 1.91409 0.00020 0.00000 -0.00000 -0.00000 1.91408 R5 1.91699 0.00025 0.00000 0.00027 0.00027 1.91726 A1 1.88239 -0.00026 0.00000 0.00290 0.00289 1.88527 A2 1.89877 -0.00079 0.00000 0.00479 0.00476 1.90353 A3 1.95984 -0.00024 0.00000 0.00300 0.00298 1.96282 A4 1.88239 -0.00026 0.00000 0.00290 0.00289 1.88528 A5 1.95983 -0.00024 0.00000 0.00300 0.00298 1.96282 A6 1.89877 -0.00079 0.00000 0.00479 0.00476 1.90353 D1 2.39110 0.00248 0.00000 0.00000 0.00000 2.39110 D2 -1.80025 0.00119 0.00000 0.00966 0.00967 -1.79059 D3 -1.80024 0.00119 0.00000 0.00966 0.00966 -1.79058 D4 0.29159 -0.00010 0.00000 0.01932 0.01933 0.31092 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.008963 0.001800 NO RMS Displacement 0.005042 0.001200 NO Predicted change in Energy=-5.225477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028499 -0.964544 0.214797 2 7 0 0.127995 -0.049035 0.618899 3 7 0 1.515362 0.049034 0.971984 4 1 0 1.845995 0.964543 0.691859 5 1 0 -0.484854 0.069310 1.418754 6 1 0 1.671290 -0.069308 1.967493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012890 0.000000 3 N 1.996041 1.434947 0.000000 4 H 2.731793 1.996044 1.012890 0.000000 5 H 1.651250 1.014572 2.049604 2.600515 0.000000 6 H 2.600515 2.049604 1.014572 1.651246 2.229190 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.8507552 24.4365078 23.9581195 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4916014701 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000209 -0.003007 0.000830 Rot= 1.000000 0.000198 0.000000 -0.000777 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912268840 A.U. after 8 cycles NFock= 8 Conv=0.88D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000533248 -0.000945084 0.002349497 2 7 0.000507789 0.001359303 -0.002358101 3 7 0.000681261 -0.001359264 -0.002313867 4 1 -0.000654763 0.000945078 0.002318703 5 1 -0.000001366 -0.000002242 0.000001633 6 1 0.000000326 0.000002209 0.000002136 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358101 RMS 0.001263326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002837461 RMS 0.000943906 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 138 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.10D-06 DEPred=-5.23D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 8.4853D-01 7.5931D-02 Trust test= 9.76D-01 RLast= 2.53D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45260 R2 0.00737 0.31909 R3 0.00201 0.00902 0.44390 R4 0.00708 0.00737 0.00201 0.45261 R5 0.00201 0.00903 -0.00163 0.00201 0.44390 A1 -0.00712 0.04280 -0.00224 -0.00713 -0.00224 A2 0.00395 -0.02609 0.01070 0.00396 0.01070 A3 0.00904 0.05552 0.00838 0.00904 0.00838 A4 -0.00712 0.04280 -0.00224 -0.00713 -0.00224 A5 0.00904 0.05552 0.00838 0.00905 0.00838 A6 0.00395 -0.02609 0.01070 0.00396 0.01071 D1 -0.01116 -0.04182 -0.00150 -0.01116 -0.00150 D2 -0.00105 -0.00382 -0.00053 -0.00105 -0.00053 D3 -0.00105 -0.00382 -0.00052 -0.00105 -0.00053 D4 0.00906 0.03418 0.00045 0.00906 0.00045 A1 A2 A3 A4 A5 A1 0.16324 A2 -0.01831 0.12723 A3 -0.01765 -0.04157 0.16574 A4 0.00324 -0.01831 -0.01765 0.16324 A5 -0.01765 -0.04157 0.00575 -0.01766 0.16575 A6 -0.01830 -0.03277 -0.04157 -0.01831 -0.04158 D1 0.00712 -0.00888 -0.01010 0.00712 -0.01010 D2 0.00281 -0.00347 0.00002 0.00281 0.00002 D3 0.00282 -0.00347 0.00002 0.00282 0.00002 D4 -0.00149 0.00194 0.01014 -0.00148 0.01014 A6 D1 D2 D3 D4 A6 0.12722 D1 -0.00888 0.01989 D2 -0.00347 0.00109 0.00272 D3 -0.00347 0.00109 0.00042 0.00272 D4 0.00194 -0.01541 -0.00025 -0.00025 0.01721 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01261 0.04884 0.14004 0.16000 0.16000 Eigenvalues --- 0.20107 0.37937 0.44272 0.44553 0.44553 Eigenvalues --- 0.465781000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.26121381D-02 Quartic linear search produced a step of -0.01266. Iteration 1 RMS(Cart)= 0.00008582 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91408 -0.00000 0.00000 0.00001 0.00001 1.91409 R2 2.71166 -0.00000 0.00001 0.00003 0.00004 2.71169 R3 1.91726 0.00000 -0.00000 0.00001 0.00001 1.91727 R4 1.91408 -0.00000 0.00000 0.00001 0.00001 1.91409 R5 1.91726 0.00000 -0.00000 0.00001 0.00001 1.91727 A1 1.88527 -0.00046 -0.00004 0.00001 -0.00002 1.88525 A2 1.90353 -0.00087 -0.00006 -0.00003 -0.00009 1.90344 A3 1.96282 -0.00043 -0.00004 -0.00001 -0.00005 1.96277 A4 1.88528 -0.00046 -0.00004 0.00001 -0.00002 1.88526 A5 1.96282 -0.00043 -0.00004 -0.00001 -0.00005 1.96277 A6 1.90353 -0.00087 -0.00006 -0.00003 -0.00009 1.90343 D1 2.39110 0.00284 -0.00000 0.00000 0.00000 2.39110 D2 -1.79059 0.00118 -0.00012 -0.00004 -0.00016 -1.79074 D3 -1.79058 0.00118 -0.00012 -0.00004 -0.00016 -1.79074 D4 0.31092 -0.00048 -0.00024 -0.00007 -0.00032 0.31060 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-3.631466D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0129 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4349 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0146 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0129 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0146 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0183 -DE/DX = -0.0005 ! ! A2 A(1,2,5) 109.0644 -DE/DX = -0.0009 ! ! A3 A(3,2,5) 112.4613 -DE/DX = -0.0004 ! ! A4 A(2,3,4) 108.0185 -DE/DX = -0.0005 ! ! A5 A(2,3,6) 112.4613 -DE/DX = -0.0004 ! ! A6 A(4,3,6) 109.064 -DE/DX = -0.0009 ! ! D1 D(1,2,3,4) 136.9999 -DE/DX = 0.0028 ! ! D2 D(1,2,3,6) -102.593 -DE/DX = 0.0012 ! ! D3 D(5,2,3,4) -102.5926 -DE/DX = 0.0012 ! ! D4 D(5,2,3,6) 17.8145 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00286168 RMS(Int)= 0.00284422 Iteration 2 RMS(Cart)= 0.00001089 RMS(Int)= 0.00284419 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00284419 Iteration 1 RMS(Cart)= 0.00113960 RMS(Int)= 0.00113503 Iteration 2 RMS(Cart)= 0.00045469 RMS(Int)= 0.00126403 Iteration 3 RMS(Cart)= 0.00018166 RMS(Int)= 0.00137625 Iteration 4 RMS(Cart)= 0.00007262 RMS(Int)= 0.00142832 Iteration 5 RMS(Cart)= 0.00002904 RMS(Int)= 0.00145013 Iteration 6 RMS(Cart)= 0.00001161 RMS(Int)= 0.00145900 Iteration 7 RMS(Cart)= 0.00000464 RMS(Int)= 0.00146258 Iteration 8 RMS(Cart)= 0.00000186 RMS(Int)= 0.00146401 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.00146458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028667 -0.966206 0.219484 2 7 0 0.128608 -0.047530 0.616037 3 7 0 1.516191 0.047529 0.969176 4 1 0 1.843902 0.966206 0.696056 5 1 0 -0.481785 0.070472 1.417824 6 1 0 1.669039 -0.070471 1.965209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012895 0.000000 3 N 1.994062 1.434967 0.000000 4 H 2.732738 1.994065 1.012896 0.000000 5 H 1.648040 1.014577 2.047857 2.594631 0.000000 6 H 2.594630 2.047857 1.014578 1.648037 2.223857 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6524714 24.4471155 23.9898925 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5007165589 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000910 0.001816 -0.003572 Rot= 1.000000 -0.000119 0.000000 0.000469 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912343083 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000563707 -0.000943932 0.001895321 2 7 0.000023701 0.000728195 -0.002203556 3 7 0.001032497 -0.000728182 -0.001946720 4 1 -0.000410854 0.000943932 0.001934292 5 1 -0.000218375 0.000272996 0.000115090 6 1 0.000136739 -0.000273010 0.000205573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002203556 RMS 0.001070975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002281265 RMS 0.000804704 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 139 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45260 R2 0.00737 0.31909 R3 0.00201 0.00902 0.44390 R4 0.00708 0.00737 0.00201 0.45261 R5 0.00201 0.00903 -0.00163 0.00201 0.44390 A1 -0.00712 0.04280 -0.00224 -0.00713 -0.00224 A2 0.00395 -0.02609 0.01070 0.00396 0.01070 A3 0.00904 0.05552 0.00838 0.00904 0.00838 A4 -0.00712 0.04280 -0.00224 -0.00713 -0.00224 A5 0.00904 0.05552 0.00838 0.00905 0.00838 A6 0.00395 -0.02609 0.01070 0.00396 0.01071 D1 -0.01116 -0.04182 -0.00150 -0.01116 -0.00150 D2 -0.00105 -0.00382 -0.00053 -0.00105 -0.00053 D3 -0.00105 -0.00382 -0.00052 -0.00105 -0.00053 D4 0.00906 0.03418 0.00045 0.00906 0.00045 A1 A2 A3 A4 A5 A1 0.16324 A2 -0.01831 0.12723 A3 -0.01765 -0.04157 0.16574 A4 0.00324 -0.01831 -0.01765 0.16324 A5 -0.01765 -0.04157 0.00575 -0.01766 0.16575 A6 -0.01830 -0.03277 -0.04157 -0.01831 -0.04158 D1 0.00712 -0.00888 -0.01010 0.00712 -0.01010 D2 0.00281 -0.00347 0.00002 0.00281 0.00002 D3 0.00282 -0.00347 0.00002 0.00282 0.00002 D4 -0.00149 0.00194 0.01014 -0.00148 0.01014 A6 D1 D2 D3 D4 A6 0.12722 D1 -0.00888 0.01989 D2 -0.00347 0.00109 0.00272 D3 -0.00347 0.00109 0.00042 0.00272 D4 0.00194 -0.01541 -0.00025 -0.00025 0.01721 ITU= 0 Eigenvalues --- 0.01265 0.04958 0.13994 0.16000 0.16000 Eigenvalues --- 0.20098 0.37940 0.44273 0.44553 0.44553 Eigenvalues --- 0.465791000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01217455D-05 EMin= 1.26491441D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00491279 RMS(Int)= 0.00002945 Iteration 2 RMS(Cart)= 0.00002676 RMS(Int)= 0.00001057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001057 Iteration 1 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91409 0.00020 0.00000 0.00001 0.00001 1.91410 R2 2.71169 0.00078 0.00000 -0.00037 -0.00037 2.71132 R3 1.91727 0.00025 0.00000 0.00028 0.00028 1.91755 R4 1.91410 0.00020 0.00000 0.00001 0.00001 1.91410 R5 1.91727 0.00025 0.00000 0.00028 0.00028 1.91755 A1 1.88239 -0.00022 0.00000 0.00282 0.00281 1.88520 A2 1.89807 -0.00072 0.00000 0.00468 0.00466 1.90273 A3 1.96013 -0.00021 0.00000 0.00289 0.00288 1.96301 A4 1.88239 -0.00022 0.00000 0.00282 0.00281 1.88521 A5 1.96013 -0.00021 0.00000 0.00290 0.00288 1.96301 A6 1.89807 -0.00072 0.00000 0.00468 0.00466 1.90272 D1 2.40855 0.00228 0.00000 0.00000 0.00000 2.40855 D2 -1.78349 0.00111 0.00000 0.00941 0.00942 -1.77407 D3 -1.78348 0.00111 0.00000 0.00941 0.00942 -1.77406 D4 0.30767 -0.00007 0.00000 0.01883 0.01884 0.32651 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.008716 0.001800 NO RMS Displacement 0.004922 0.001200 NO Predicted change in Energy=-5.132887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028321 -0.968837 0.220600 2 7 0 0.128695 -0.049944 0.616763 3 7 0 1.515768 0.049943 0.969773 4 1 0 1.843065 0.968837 0.696871 5 1 0 -0.484748 0.075085 1.415337 6 1 0 1.672830 -0.075083 1.964442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012899 0.000000 3 N 1.995841 1.434770 0.000000 4 H 2.735598 1.995844 1.012899 0.000000 5 H 1.650908 1.014724 2.049688 2.594937 0.000000 6 H 2.594936 2.049688 1.014724 1.650904 2.231414 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.8090004 24.4224288 23.9822472 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4933929380 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000210 -0.002918 0.000834 Rot= 1.000000 0.000192 0.000000 -0.000754 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912348094 A.U. after 8 cycles NFock= 8 Conv=0.87D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000497441 -0.000858675 0.002190832 2 7 0.000473564 0.001235716 -0.002198939 3 7 0.000635235 -0.001235683 -0.002157719 4 1 -0.000610362 0.000858661 0.002162209 5 1 -0.000000975 -0.000002379 0.000001644 6 1 -0.000000021 0.000002360 0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002198939 RMS 0.001172421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002636857 RMS 0.000877241 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 139 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.01D-06 DEPred=-5.13D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 8.4853D-01 7.4002D-02 Trust test= 9.76D-01 RLast= 2.47D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45255 R2 0.00713 0.31802 R3 0.00191 0.00856 0.44372 R4 0.00703 0.00714 0.00190 0.45255 R5 0.00191 0.00857 -0.00181 0.00191 0.44372 A1 -0.00716 0.04263 -0.00232 -0.00716 -0.00232 A2 0.00391 -0.02626 0.01063 0.00392 0.01064 A3 0.00907 0.05558 0.00837 0.00907 0.00838 A4 -0.00715 0.04263 -0.00232 -0.00716 -0.00232 A5 0.00907 0.05558 0.00837 0.00907 0.00838 A6 0.00391 -0.02627 0.01063 0.00392 0.01064 D1 -0.01103 -0.04124 -0.00126 -0.01103 -0.00127 D2 -0.00098 -0.00357 -0.00045 -0.00098 -0.00045 D3 -0.00098 -0.00357 -0.00044 -0.00098 -0.00044 D4 0.00906 0.03411 0.00037 0.00906 0.00038 A1 A2 A3 A4 A5 A1 0.16323 A2 -0.01834 0.12721 A3 -0.01760 -0.04157 0.16584 A4 0.00323 -0.01835 -0.01761 0.16323 A5 -0.01761 -0.04158 0.00584 -0.01761 0.16584 A6 -0.01834 -0.03280 -0.04158 -0.01834 -0.04159 D1 0.00722 -0.00880 -0.01011 0.00722 -0.01011 D2 0.00288 -0.00345 0.00009 0.00288 0.00009 D3 0.00289 -0.00345 0.00008 0.00289 0.00008 D4 -0.00145 0.00190 0.01028 -0.00145 0.01028 A6 D1 D2 D3 D4 A6 0.12720 D1 -0.00879 0.01959 D2 -0.00345 0.00097 0.00273 D3 -0.00345 0.00098 0.00043 0.00273 D4 0.00190 -0.01533 -0.00012 -0.00012 0.01739 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.04887 0.13991 0.16000 0.16000 Eigenvalues --- 0.20088 0.37898 0.44242 0.44553 0.44553 Eigenvalues --- 0.465411000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.29465899D-02 Quartic linear search produced a step of -0.01303. Iteration 1 RMS(Cart)= 0.00008635 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91410 -0.00000 -0.00000 0.00001 0.00001 1.91411 R2 2.71132 -0.00000 0.00000 0.00003 0.00004 2.71136 R3 1.91755 0.00000 -0.00000 0.00001 0.00001 1.91756 R4 1.91410 -0.00000 -0.00000 0.00001 0.00001 1.91411 R5 1.91755 0.00000 -0.00000 0.00001 0.00001 1.91756 A1 1.88520 -0.00043 -0.00004 0.00001 -0.00003 1.88517 A2 1.90273 -0.00081 -0.00006 -0.00003 -0.00009 1.90264 A3 1.96301 -0.00040 -0.00004 -0.00001 -0.00005 1.96296 A4 1.88521 -0.00043 -0.00004 0.00001 -0.00003 1.88518 A5 1.96301 -0.00040 -0.00004 -0.00001 -0.00005 1.96296 A6 1.90272 -0.00081 -0.00006 -0.00003 -0.00009 1.90263 D1 2.40855 0.00264 -0.00000 0.00000 0.00000 2.40855 D2 -1.77407 0.00109 -0.00012 -0.00004 -0.00016 -1.77422 D3 -1.77406 0.00109 -0.00012 -0.00004 -0.00016 -1.77422 D4 0.32651 -0.00045 -0.00025 -0.00007 -0.00032 0.32619 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000164 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-3.348350D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0129 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4348 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0147 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0129 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0147 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0141 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 109.0183 -DE/DX = -0.0008 ! ! A3 A(3,2,5) 112.4723 -DE/DX = -0.0004 ! ! A4 A(2,3,4) 108.0143 -DE/DX = -0.0004 ! ! A5 A(2,3,6) 112.4723 -DE/DX = -0.0004 ! ! A6 A(4,3,6) 109.0179 -DE/DX = -0.0008 ! ! D1 D(1,2,3,4) 137.9999 -DE/DX = 0.0026 ! ! D2 D(1,2,3,6) -101.6464 -DE/DX = 0.0011 ! ! D3 D(5,2,3,4) -101.6461 -DE/DX = 0.0011 ! ! D4 D(5,2,3,6) 18.7075 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00286553 RMS(Int)= 0.00284454 Iteration 2 RMS(Cart)= 0.00001092 RMS(Int)= 0.00284452 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00284452 Iteration 1 RMS(Cart)= 0.00114140 RMS(Int)= 0.00113543 Iteration 2 RMS(Cart)= 0.00045551 RMS(Int)= 0.00126448 Iteration 3 RMS(Cart)= 0.00018203 RMS(Int)= 0.00137678 Iteration 4 RMS(Cart)= 0.00007278 RMS(Int)= 0.00142889 Iteration 5 RMS(Cart)= 0.00002911 RMS(Int)= 0.00145073 Iteration 6 RMS(Cart)= 0.00001164 RMS(Int)= 0.00145962 Iteration 7 RMS(Cart)= 0.00000466 RMS(Int)= 0.00146320 Iteration 8 RMS(Cart)= 0.00000186 RMS(Int)= 0.00146463 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.00146521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028473 -0.970462 0.225310 2 7 0 0.129311 -0.048459 0.613886 3 7 0 1.516602 0.048458 0.966951 4 1 0 1.840946 0.970461 0.701081 5 1 0 -0.481666 0.076231 1.414407 6 1 0 1.670568 -0.076230 1.962151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012904 0.000000 3 N 1.993862 1.434791 0.000000 4 H 2.736470 1.993865 1.012905 0.000000 5 H 1.647696 1.014729 2.047942 2.589017 0.000000 6 H 2.589017 2.047942 1.014729 1.647692 2.226069 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6099437 24.4332710 24.0138768 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5025128095 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.15D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000915 0.001790 -0.003590 Rot= 1.000000 -0.000118 0.000000 0.000462 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912416546 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000527842 -0.000863932 0.001736928 2 7 -0.000013932 0.000609011 -0.002043229 3 7 0.000988906 -0.000608997 -0.001787895 4 1 -0.000366630 0.000863917 0.001777990 5 1 -0.000218050 0.000275440 0.000112798 6 1 0.000137549 -0.000275439 0.000203408 ------------------------------------------------------------------- Cartesian Forces: Max 0.002043229 RMS 0.000984533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002082254 RMS 0.000742740 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 140 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45255 R2 0.00713 0.31802 R3 0.00191 0.00856 0.44372 R4 0.00703 0.00714 0.00190 0.45255 R5 0.00191 0.00857 -0.00181 0.00191 0.44372 A1 -0.00716 0.04263 -0.00232 -0.00716 -0.00232 A2 0.00391 -0.02626 0.01063 0.00392 0.01064 A3 0.00907 0.05558 0.00837 0.00907 0.00838 A4 -0.00715 0.04263 -0.00232 -0.00716 -0.00232 A5 0.00907 0.05558 0.00837 0.00907 0.00838 A6 0.00391 -0.02627 0.01063 0.00392 0.01064 D1 -0.01103 -0.04124 -0.00126 -0.01103 -0.00127 D2 -0.00098 -0.00357 -0.00045 -0.00098 -0.00045 D3 -0.00098 -0.00357 -0.00044 -0.00098 -0.00044 D4 0.00906 0.03411 0.00037 0.00906 0.00038 A1 A2 A3 A4 A5 A1 0.16323 A2 -0.01834 0.12721 A3 -0.01760 -0.04157 0.16584 A4 0.00323 -0.01835 -0.01761 0.16323 A5 -0.01761 -0.04158 0.00584 -0.01761 0.16584 A6 -0.01834 -0.03280 -0.04158 -0.01834 -0.04159 D1 0.00722 -0.00880 -0.01011 0.00722 -0.01011 D2 0.00288 -0.00345 0.00009 0.00288 0.00009 D3 0.00289 -0.00345 0.00008 0.00289 0.00008 D4 -0.00145 0.00190 0.01028 -0.00145 0.01028 A6 D1 D2 D3 D4 A6 0.12720 D1 -0.00879 0.01959 D2 -0.00345 0.00097 0.00273 D3 -0.00345 0.00098 0.00043 0.00273 D4 0.00190 -0.01533 -0.00012 -0.00012 0.01739 ITU= 0 Eigenvalues --- 0.01298 0.04960 0.13981 0.16000 0.16000 Eigenvalues --- 0.20080 0.37900 0.44243 0.44553 0.44553 Eigenvalues --- 0.465421000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.98574485D-06 EMin= 1.29838532D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00480464 RMS(Int)= 0.00002804 Iteration 2 RMS(Cart)= 0.00002544 RMS(Int)= 0.00001002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001002 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91411 0.00020 0.00000 0.00002 0.00002 1.91413 R2 2.71136 0.00078 0.00000 -0.00029 -0.00029 2.71108 R3 1.91756 0.00025 0.00000 0.00029 0.00029 1.91785 R4 1.91411 0.00020 0.00000 0.00002 0.00002 1.91413 R5 1.91756 0.00025 0.00000 0.00029 0.00029 1.91785 A1 1.88231 -0.00019 0.00000 0.00275 0.00274 1.88505 A2 1.89727 -0.00066 0.00000 0.00459 0.00456 1.90183 A3 1.96032 -0.00018 0.00000 0.00280 0.00279 1.96311 A4 1.88232 -0.00019 0.00000 0.00275 0.00274 1.88506 A5 1.96032 -0.00018 0.00000 0.00280 0.00279 1.96311 A6 1.89726 -0.00066 0.00000 0.00459 0.00457 1.90183 D1 2.42601 0.00208 0.00000 0.00000 0.00000 2.42601 D2 -1.76697 0.00102 0.00000 0.00919 0.00920 -1.75777 D3 -1.76696 0.00102 0.00000 0.00919 0.00920 -1.75776 D4 0.32325 -0.00003 0.00000 0.01838 0.01840 0.34165 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.008493 0.001800 NO RMS Displacement 0.004814 0.001200 NO Predicted change in Energy=-5.056242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028151 -0.973023 0.226406 2 7 0 0.129373 -0.050809 0.614609 3 7 0 1.516201 0.050809 0.967557 4 1 0 1.840141 0.973022 0.701890 5 1 0 -0.484579 0.080725 1.411944 6 1 0 1.674304 -0.080724 1.961380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012913 0.000000 3 N 1.995635 1.434640 0.000000 4 H 2.739286 1.995639 1.012913 0.000000 5 H 1.650518 1.014880 2.049755 2.589342 0.000000 6 H 2.589341 2.049756 1.014880 1.650515 2.233544 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.7595191 24.4078613 24.0055075 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4946222678 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000211 -0.002837 0.000838 Rot= 1.000000 0.000187 0.000000 -0.000733 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912421486 A.U. after 8 cycles NFock= 8 Conv=0.86D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000460747 -0.000774072 0.002027963 2 7 0.000438533 0.001114581 -0.002035565 3 7 0.000587902 -0.001114558 -0.001997490 4 1 -0.000564728 0.000774052 0.002001594 5 1 -0.000000615 -0.000002496 0.000001665 6 1 -0.000000345 0.000002492 0.000001833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035565 RMS 0.001080240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002432618 RMS 0.000809396 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 140 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.94D-06 DEPred=-5.06D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 8.4853D-01 7.2257D-02 Trust test= 9.77D-01 RLast= 2.41D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45250 R2 0.00689 0.31693 R3 0.00180 0.00812 0.44354 R4 0.00698 0.00690 0.00180 0.45250 R5 0.00181 0.00813 -0.00198 0.00181 0.44355 A1 -0.00718 0.04248 -0.00240 -0.00719 -0.00239 A2 0.00388 -0.02642 0.01057 0.00388 0.01057 A3 0.00910 0.05566 0.00838 0.00910 0.00838 A4 -0.00718 0.04248 -0.00240 -0.00719 -0.00239 A5 0.00910 0.05565 0.00838 0.00910 0.00838 A6 0.00388 -0.02643 0.01057 0.00388 0.01058 D1 -0.01091 -0.04070 -0.00105 -0.01091 -0.00105 D2 -0.00092 -0.00333 -0.00037 -0.00092 -0.00037 D3 -0.00092 -0.00333 -0.00037 -0.00092 -0.00037 D4 0.00907 0.03404 0.00031 0.00907 0.00031 A1 A2 A3 A4 A5 A1 0.16323 A2 -0.01837 0.12719 A3 -0.01755 -0.04158 0.16593 A4 0.00322 -0.01837 -0.01756 0.16322 A5 -0.01756 -0.04158 0.00594 -0.01756 0.16594 A6 -0.01837 -0.03282 -0.04158 -0.01837 -0.04159 D1 0.00730 -0.00872 -0.01013 0.00730 -0.01013 D2 0.00295 -0.00342 0.00015 0.00295 0.00015 D3 0.00295 -0.00342 0.00014 0.00296 0.00014 D4 -0.00140 0.00187 0.01042 -0.00140 0.01042 A6 D1 D2 D3 D4 A6 0.12717 D1 -0.00871 0.01932 D2 -0.00342 0.00087 0.00274 D3 -0.00342 0.00087 0.00044 0.00274 D4 0.00187 -0.01528 0.00000 0.00000 0.01758 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01328 0.04892 0.13976 0.16000 0.16000 Eigenvalues --- 0.20068 0.37858 0.44213 0.44553 0.44553 Eigenvalues --- 0.465071000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32837968D-02 Quartic linear search produced a step of -0.01332. Iteration 1 RMS(Cart)= 0.00008656 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91413 -0.00000 -0.00000 0.00001 0.00001 1.91413 R2 2.71108 -0.00000 0.00000 0.00004 0.00004 2.71112 R3 1.91785 0.00000 -0.00000 0.00001 0.00001 1.91785 R4 1.91413 -0.00000 -0.00000 0.00001 0.00001 1.91413 R5 1.91785 0.00000 -0.00000 0.00001 0.00001 1.91785 A1 1.88505 -0.00040 -0.00004 0.00001 -0.00003 1.88502 A2 1.90183 -0.00075 -0.00006 -0.00003 -0.00009 1.90174 A3 1.96311 -0.00037 -0.00004 -0.00002 -0.00005 1.96305 A4 1.88506 -0.00040 -0.00004 0.00001 -0.00003 1.88503 A5 1.96311 -0.00037 -0.00004 -0.00002 -0.00005 1.96305 A6 1.90183 -0.00075 -0.00006 -0.00003 -0.00009 1.90174 D1 2.42601 0.00243 -0.00000 0.00000 0.00000 2.42601 D2 -1.75777 0.00101 -0.00012 -0.00004 -0.00016 -1.75793 D3 -1.75776 0.00101 -0.00012 -0.00004 -0.00016 -1.75792 D4 0.34165 -0.00042 -0.00024 -0.00008 -0.00032 0.34133 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000163 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-3.100102D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0129 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4346 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0149 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0129 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0149 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0056 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 108.9669 -DE/DX = -0.0007 ! ! A3 A(3,2,5) 112.4779 -DE/DX = -0.0004 ! ! A4 A(2,3,4) 108.0059 -DE/DX = -0.0004 ! ! A5 A(2,3,6) 112.4779 -DE/DX = -0.0004 ! ! A6 A(4,3,6) 108.9666 -DE/DX = -0.0007 ! ! D1 D(1,2,3,4) 138.9999 -DE/DX = 0.0024 ! ! D2 D(1,2,3,6) -100.7126 -DE/DX = 0.001 ! ! D3 D(5,2,3,4) -100.7123 -DE/DX = 0.001 ! ! D4 D(5,2,3,6) 19.5751 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00286914 RMS(Int)= 0.00284508 Iteration 2 RMS(Cart)= 0.00001095 RMS(Int)= 0.00284505 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00284505 Iteration 1 RMS(Cart)= 0.00114327 RMS(Int)= 0.00113608 Iteration 2 RMS(Cart)= 0.00045643 RMS(Int)= 0.00126522 Iteration 3 RMS(Cart)= 0.00018247 RMS(Int)= 0.00137764 Iteration 4 RMS(Cart)= 0.00007298 RMS(Int)= 0.00142983 Iteration 5 RMS(Cart)= 0.00002920 RMS(Int)= 0.00145172 Iteration 6 RMS(Cart)= 0.00001168 RMS(Int)= 0.00146062 Iteration 7 RMS(Cart)= 0.00000467 RMS(Int)= 0.00146421 Iteration 8 RMS(Cart)= 0.00000187 RMS(Int)= 0.00146565 Iteration 9 RMS(Cart)= 0.00000075 RMS(Int)= 0.00146623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028287 -0.974608 0.231140 2 7 0 0.129992 -0.049345 0.611717 3 7 0 1.517040 0.049344 0.964721 4 1 0 1.837997 0.974608 0.706113 5 1 0 -0.481486 0.081856 1.411012 6 1 0 1.672033 -0.081855 1.959083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012918 0.000000 3 N 1.993654 1.434662 0.000000 4 H 2.740084 1.993658 1.012919 0.000000 5 H 1.647302 1.014885 2.048009 2.583388 0.000000 6 H 2.583386 2.048009 1.014885 1.647298 2.228189 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.5598128 24.4189386 24.0369914 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5037490762 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000919 0.001764 -0.003608 Rot= 1.000000 -0.000116 0.000000 0.000456 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912484044 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000491084 -0.000785745 0.001574201 2 7 -0.000052248 0.000491962 -0.001878509 3 7 0.000943824 -0.000491951 -0.001624901 4 1 -0.000321127 0.000785717 0.001617463 5 1 -0.000217728 0.000278125 0.000110505 6 1 0.000138364 -0.000278108 0.000201242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001878509 RMS 0.000897341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001879431 RMS 0.000680451 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 141 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45250 R2 0.00689 0.31693 R3 0.00180 0.00812 0.44354 R4 0.00698 0.00690 0.00180 0.45250 R5 0.00181 0.00813 -0.00198 0.00181 0.44355 A1 -0.00718 0.04248 -0.00240 -0.00719 -0.00239 A2 0.00388 -0.02642 0.01057 0.00388 0.01057 A3 0.00910 0.05566 0.00838 0.00910 0.00838 A4 -0.00718 0.04248 -0.00240 -0.00719 -0.00239 A5 0.00910 0.05565 0.00838 0.00910 0.00838 A6 0.00388 -0.02643 0.01057 0.00388 0.01058 D1 -0.01091 -0.04070 -0.00105 -0.01091 -0.00105 D2 -0.00092 -0.00333 -0.00037 -0.00092 -0.00037 D3 -0.00092 -0.00333 -0.00037 -0.00092 -0.00037 D4 0.00907 0.03404 0.00031 0.00907 0.00031 A1 A2 A3 A4 A5 A1 0.16323 A2 -0.01837 0.12719 A3 -0.01755 -0.04158 0.16593 A4 0.00322 -0.01837 -0.01756 0.16322 A5 -0.01756 -0.04158 0.00594 -0.01756 0.16594 A6 -0.01837 -0.03282 -0.04158 -0.01837 -0.04159 D1 0.00730 -0.00872 -0.01013 0.00730 -0.01013 D2 0.00295 -0.00342 0.00015 0.00295 0.00015 D3 0.00295 -0.00342 0.00014 0.00296 0.00014 D4 -0.00140 0.00187 0.01042 -0.00140 0.01042 A6 D1 D2 D3 D4 A6 0.12717 D1 -0.00871 0.01932 D2 -0.00342 0.00087 0.00274 D3 -0.00342 0.00087 0.00044 0.00274 D4 0.00187 -0.01528 0.00000 0.00000 0.01758 ITU= 0 Eigenvalues --- 0.01332 0.04965 0.13966 0.16000 0.16000 Eigenvalues --- 0.20060 0.37860 0.44214 0.44553 0.44553 Eigenvalues --- 0.465081000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.87638161D-06 EMin= 1.33213900D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00470707 RMS(Int)= 0.00002680 Iteration 2 RMS(Cart)= 0.00002428 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000953 Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91414 0.00020 0.00000 0.00002 0.00002 1.91416 R2 2.71112 0.00078 0.00000 -0.00021 -0.00021 2.71091 R3 1.91785 0.00025 0.00000 0.00029 0.00029 1.91815 R4 1.91414 0.00020 0.00000 0.00002 0.00002 1.91416 R5 1.91785 0.00025 0.00000 0.00029 0.00029 1.91815 A1 1.88216 -0.00016 0.00000 0.00269 0.00268 1.88484 A2 1.89637 -0.00060 0.00000 0.00451 0.00448 1.90085 A3 1.96042 -0.00015 0.00000 0.00272 0.00270 1.96312 A4 1.88217 -0.00016 0.00000 0.00269 0.00268 1.88485 A5 1.96042 -0.00015 0.00000 0.00272 0.00271 1.96312 A6 1.89636 -0.00060 0.00000 0.00451 0.00449 1.90085 D1 2.44346 0.00188 0.00000 0.00000 0.00000 2.44346 D2 -1.75067 0.00094 0.00000 0.00899 0.00900 -1.74167 D3 -1.75066 0.00094 0.00000 0.00899 0.00900 -1.74166 D4 0.33840 0.00000 0.00000 0.01798 0.01799 0.35639 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.008290 0.001800 NO RMS Displacement 0.004716 0.001200 NO Predicted change in Energy=-4.993688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027989 -0.977106 0.232218 2 7 0 0.130032 -0.051638 0.612438 3 7 0 1.516660 0.051638 0.965336 4 1 0 1.837221 0.977106 0.706917 5 1 0 -0.484353 0.086243 1.408569 6 1 0 1.675719 -0.086242 1.958308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012931 0.000000 3 N 1.995425 1.434553 0.000000 4 H 2.742862 1.995428 1.012932 0.000000 5 H 1.650085 1.015039 2.049807 2.583730 0.000000 6 H 2.583728 2.049808 1.015039 1.650083 2.235592 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.7029915 24.3928518 24.0279439 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4953305364 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000212 -0.002764 0.000842 Rot= 1.000000 0.000182 0.000000 -0.000714 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912488926 A.U. after 8 cycles NFock= 8 Conv=0.85D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000423253 -0.000691564 0.001861435 2 7 0.000402755 0.000996364 -0.001868532 3 7 0.000539476 -0.000996351 -0.001833694 4 1 -0.000518052 0.000691543 0.001837384 5 1 -0.000000281 -0.000002598 0.000001697 6 1 -0.000000646 0.000002606 0.000001710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001868532 RMS 0.000987069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002225442 RMS 0.000740590 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 141 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.88D-06 DEPred=-4.99D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 8.4853D-01 7.0679D-02 Trust test= 9.78D-01 RLast= 2.36D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45245 R2 0.00666 0.31584 R3 0.00171 0.00770 0.44338 R4 0.00693 0.00667 0.00171 0.45246 R5 0.00171 0.00771 -0.00214 0.00171 0.44338 A1 -0.00721 0.04234 -0.00246 -0.00721 -0.00246 A2 0.00384 -0.02657 0.01051 0.00385 0.01052 A3 0.00913 0.05574 0.00839 0.00913 0.00839 A4 -0.00721 0.04234 -0.00246 -0.00721 -0.00246 A5 0.00913 0.05574 0.00839 0.00914 0.00839 A6 0.00384 -0.02658 0.01051 0.00385 0.01052 D1 -0.01080 -0.04020 -0.00085 -0.01080 -0.00086 D2 -0.00086 -0.00311 -0.00030 -0.00086 -0.00030 D3 -0.00086 -0.00311 -0.00030 -0.00086 -0.00030 D4 0.00907 0.03398 0.00025 0.00908 0.00025 A1 A2 A3 A4 A5 A1 0.16323 A2 -0.01839 0.12717 A3 -0.01750 -0.04158 0.16603 A4 0.00323 -0.01840 -0.01750 0.16322 A5 -0.01750 -0.04158 0.00604 -0.01750 0.16604 A6 -0.01839 -0.03284 -0.04158 -0.01839 -0.04159 D1 0.00737 -0.00865 -0.01016 0.00737 -0.01017 D2 0.00301 -0.00340 0.00021 0.00301 0.00021 D3 0.00302 -0.00340 0.00020 0.00302 0.00020 D4 -0.00135 0.00185 0.01057 -0.00135 0.01057 A6 D1 D2 D3 D4 A6 0.12715 D1 -0.00864 0.01909 D2 -0.00340 0.00077 0.00275 D3 -0.00340 0.00078 0.00045 0.00275 D4 0.00184 -0.01524 0.00012 0.00012 0.01778 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01362 0.04898 0.13960 0.16000 0.16000 Eigenvalues --- 0.20049 0.37817 0.44185 0.44553 0.44553 Eigenvalues --- 0.464761000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36230168D-02 Quartic linear search produced a step of -0.01353. Iteration 1 RMS(Cart)= 0.00008656 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91416 -0.00000 -0.00000 0.00001 0.00001 1.91417 R2 2.71091 -0.00000 0.00000 0.00004 0.00004 2.71096 R3 1.91815 0.00000 -0.00000 0.00001 0.00001 1.91815 R4 1.91416 -0.00000 -0.00000 0.00001 0.00001 1.91417 R5 1.91815 0.00000 -0.00000 0.00001 0.00001 1.91815 A1 1.88484 -0.00036 -0.00004 0.00000 -0.00003 1.88481 A2 1.90085 -0.00068 -0.00006 -0.00002 -0.00008 1.90077 A3 1.96312 -0.00034 -0.00004 -0.00002 -0.00006 1.96306 A4 1.88485 -0.00036 -0.00004 0.00000 -0.00003 1.88481 A5 1.96312 -0.00034 -0.00004 -0.00002 -0.00006 1.96307 A6 1.90085 -0.00068 -0.00006 -0.00002 -0.00008 1.90076 D1 2.44346 0.00223 -0.00000 0.00000 0.00000 2.44346 D2 -1.74167 0.00092 -0.00012 -0.00004 -0.00016 -1.74183 D3 -1.74166 0.00092 -0.00012 -0.00004 -0.00016 -1.74183 D4 0.35639 -0.00038 -0.00024 -0.00008 -0.00032 0.35607 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000161 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-2.880472D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0129 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4346 -DE/DX = 0.0 ! ! R3 R(2,5) 1.015 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0129 -DE/DX = 0.0 ! ! R5 R(3,6) 1.015 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9934 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 108.9108 -DE/DX = -0.0007 ! ! A3 A(3,2,5) 112.4785 -DE/DX = -0.0003 ! ! A4 A(2,3,4) 107.9937 -DE/DX = -0.0004 ! ! A5 A(2,3,6) 112.4786 -DE/DX = -0.0003 ! ! A6 A(4,3,6) 108.9105 -DE/DX = -0.0007 ! ! D1 D(1,2,3,4) 139.9999 -DE/DX = 0.0022 ! ! D2 D(1,2,3,6) -99.7902 -DE/DX = 0.0009 ! ! D3 D(5,2,3,4) -99.79 -DE/DX = 0.0009 ! ! D4 D(5,2,3,6) 20.4198 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00287255 RMS(Int)= 0.00284580 Iteration 2 RMS(Cart)= 0.00001098 RMS(Int)= 0.00284578 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00284578 Iteration 1 RMS(Cart)= 0.00114521 RMS(Int)= 0.00113695 Iteration 2 RMS(Cart)= 0.00045743 RMS(Int)= 0.00126621 Iteration 3 RMS(Cart)= 0.00018296 RMS(Int)= 0.00137880 Iteration 4 RMS(Cart)= 0.00007322 RMS(Int)= 0.00143110 Iteration 5 RMS(Cart)= 0.00002931 RMS(Int)= 0.00145304 Iteration 6 RMS(Cart)= 0.00001173 RMS(Int)= 0.00146197 Iteration 7 RMS(Cart)= 0.00000470 RMS(Int)= 0.00146557 Iteration 8 RMS(Cart)= 0.00000188 RMS(Int)= 0.00146702 Iteration 9 RMS(Cart)= 0.00000075 RMS(Int)= 0.00146760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028110 -0.978653 0.236975 2 7 0 0.130653 -0.050194 0.609533 3 7 0 1.517504 0.050194 0.962486 4 1 0 1.835052 0.978653 0.711153 5 1 0 -0.481250 0.087358 1.407635 6 1 0 1.673440 -0.087357 1.956004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012937 0.000000 3 N 1.993442 1.434576 0.000000 4 H 2.743585 1.993446 1.012937 0.000000 5 H 1.646864 1.015044 2.048061 2.577741 0.000000 6 H 2.577739 2.048062 1.015044 1.646861 2.230229 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.5027439 24.4041652 24.0592788 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5044659280 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000923 0.001738 -0.003625 Rot= 1.000000 -0.000114 0.000000 0.000449 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912545505 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000453524 -0.000709659 0.001407700 2 7 -0.000091184 0.000377535 -0.001709960 3 7 0.000897462 -0.000377528 -0.001458263 4 1 -0.000274537 0.000709627 0.001453253 5 1 -0.000217406 0.000281021 0.000108206 6 1 0.000139188 -0.000280996 0.000199064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709960 RMS 0.000809904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001673504 RMS 0.000618345 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 142 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45245 R2 0.00666 0.31584 R3 0.00171 0.00770 0.44338 R4 0.00693 0.00667 0.00171 0.45246 R5 0.00171 0.00771 -0.00214 0.00171 0.44338 A1 -0.00721 0.04234 -0.00246 -0.00721 -0.00246 A2 0.00384 -0.02657 0.01051 0.00385 0.01052 A3 0.00913 0.05574 0.00839 0.00913 0.00839 A4 -0.00721 0.04234 -0.00246 -0.00721 -0.00246 A5 0.00913 0.05574 0.00839 0.00914 0.00839 A6 0.00384 -0.02658 0.01051 0.00385 0.01052 D1 -0.01080 -0.04020 -0.00085 -0.01080 -0.00086 D2 -0.00086 -0.00311 -0.00030 -0.00086 -0.00030 D3 -0.00086 -0.00311 -0.00030 -0.00086 -0.00030 D4 0.00907 0.03398 0.00025 0.00908 0.00025 A1 A2 A3 A4 A5 A1 0.16323 A2 -0.01839 0.12717 A3 -0.01750 -0.04158 0.16603 A4 0.00323 -0.01840 -0.01750 0.16322 A5 -0.01750 -0.04158 0.00604 -0.01750 0.16604 A6 -0.01839 -0.03284 -0.04158 -0.01839 -0.04159 D1 0.00737 -0.00865 -0.01016 0.00737 -0.01017 D2 0.00301 -0.00340 0.00021 0.00301 0.00021 D3 0.00302 -0.00340 0.00020 0.00302 0.00020 D4 -0.00135 0.00185 0.01057 -0.00135 0.01057 A6 D1 D2 D3 D4 A6 0.12715 D1 -0.00864 0.01909 D2 -0.00340 0.00077 0.00275 D3 -0.00340 0.00078 0.00045 0.00275 D4 0.00184 -0.01524 0.00012 0.00012 0.01778 ITU= 0 Eigenvalues --- 0.01366 0.04972 0.13950 0.16000 0.16000 Eigenvalues --- 0.20041 0.37819 0.44186 0.44553 0.44553 Eigenvalues --- 0.464761000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.79061127D-06 EMin= 1.36610050D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00461908 RMS(Int)= 0.00002569 Iteration 2 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000909 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000909 Iteration 1 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91417 0.00020 0.00000 0.00003 0.00003 1.91421 R2 2.71096 0.00079 0.00000 -0.00013 -0.00013 2.71082 R3 1.91815 0.00025 0.00000 0.00030 0.00030 1.91845 R4 1.91417 0.00020 0.00000 0.00003 0.00003 1.91421 R5 1.91815 0.00025 0.00000 0.00030 0.00030 1.91845 A1 1.88195 -0.00012 0.00000 0.00263 0.00262 1.88457 A2 1.89538 -0.00054 0.00000 0.00444 0.00441 1.89980 A3 1.96043 -0.00012 0.00000 0.00264 0.00263 1.96305 A4 1.88195 -0.00012 0.00000 0.00263 0.00262 1.88457 A5 1.96043 -0.00012 0.00000 0.00264 0.00263 1.96306 A6 1.89538 -0.00054 0.00000 0.00444 0.00442 1.89979 D1 2.46091 0.00167 0.00000 0.00000 0.00000 2.46091 D2 -1.73456 0.00086 0.00000 0.00881 0.00882 -1.72575 D3 -1.73456 0.00086 0.00000 0.00881 0.00881 -1.72575 D4 0.35315 0.00004 0.00000 0.01762 0.01763 0.37078 Item Value Threshold Converged? Maximum Force 0.000788 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.008107 0.001800 NO RMS Displacement 0.004627 0.001200 NO Predicted change in Energy=-4.943597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027833 -0.981094 0.238037 2 7 0 0.130672 -0.052435 0.610252 3 7 0 1.517143 0.052435 0.963109 4 1 0 1.834302 0.981093 0.711953 5 1 0 -0.484075 0.091648 1.405210 6 1 0 1.677080 -0.091647 1.955225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012954 0.000000 3 N 1.995210 1.434506 0.000000 4 H 2.746329 1.995214 1.012954 0.000000 5 H 1.649614 1.015201 2.049845 2.578099 0.000000 6 H 2.578097 2.049846 1.015201 1.649611 2.237567 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6400347 24.3774423 24.0495959 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4955548352 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000213 -0.002697 0.000846 Rot= 1.000000 0.000177 0.000000 -0.000697 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912550341 A.U. after 8 cycles NFock= 8 Conv=0.85D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000385031 -0.000611395 0.001691734 2 7 0.000366284 0.000881459 -0.001698336 3 7 0.000490147 -0.000881454 -0.001666791 4 1 -0.000470502 0.000611384 0.001670049 5 1 0.000000030 -0.000002693 0.000001742 6 1 -0.000000927 0.000002698 0.000001600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698336 RMS 0.000893157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002015940 RMS 0.000671012 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 142 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.84D-06 DEPred=-4.94D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 8.4853D-01 6.9253D-02 Trust test= 9.78D-01 RLast= 2.31D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45241 R2 0.00643 0.31475 R3 0.00162 0.00729 0.44323 R4 0.00688 0.00644 0.00162 0.45241 R5 0.00162 0.00729 -0.00229 0.00162 0.44323 A1 -0.00723 0.04221 -0.00252 -0.00723 -0.00251 A2 0.00381 -0.02672 0.01046 0.00382 0.01046 A3 0.00917 0.05584 0.00840 0.00917 0.00841 A4 -0.00722 0.04221 -0.00251 -0.00723 -0.00251 A5 0.00917 0.05584 0.00840 0.00917 0.00841 A6 0.00381 -0.02673 0.01046 0.00381 0.01047 D1 -0.01070 -0.03973 -0.00068 -0.01070 -0.00068 D2 -0.00081 -0.00290 -0.00024 -0.00081 -0.00024 D3 -0.00081 -0.00291 -0.00023 -0.00081 -0.00024 D4 0.00909 0.03392 0.00020 0.00909 0.00021 A1 A2 A3 A4 A5 A1 0.16324 A2 -0.01842 0.12715 A3 -0.01743 -0.04157 0.16614 A4 0.00323 -0.01842 -0.01744 0.16323 A5 -0.01744 -0.04158 0.00614 -0.01744 0.16614 A6 -0.01841 -0.03286 -0.04158 -0.01841 -0.04159 D1 0.00742 -0.00859 -0.01021 0.00742 -0.01021 D2 0.00306 -0.00338 0.00026 0.00306 0.00026 D3 0.00307 -0.00338 0.00026 0.00307 0.00026 D4 -0.00129 0.00183 0.01073 -0.00129 0.01073 A6 D1 D2 D3 D4 A6 0.12713 D1 -0.00858 0.01888 D2 -0.00338 0.00068 0.00276 D3 -0.00338 0.00069 0.00046 0.00276 D4 0.00183 -0.01521 0.00023 0.00023 0.01797 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01396 0.04906 0.13943 0.16000 0.16000 Eigenvalues --- 0.20029 0.37775 0.44159 0.44553 0.44553 Eigenvalues --- 0.464471000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39636512D-02 Quartic linear search produced a step of -0.01370. Iteration 1 RMS(Cart)= 0.00008642 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91421 -0.00000 -0.00000 0.00001 0.00001 1.91421 R2 2.71082 -0.00000 0.00000 0.00004 0.00005 2.71087 R3 1.91845 0.00000 -0.00000 0.00001 0.00001 1.91846 R4 1.91421 -0.00000 -0.00000 0.00001 0.00001 1.91421 R5 1.91845 0.00000 -0.00000 0.00001 0.00001 1.91846 A1 1.88457 -0.00033 -0.00004 0.00000 -0.00003 1.88453 A2 1.89980 -0.00062 -0.00006 -0.00002 -0.00008 1.89972 A3 1.96305 -0.00031 -0.00004 -0.00002 -0.00006 1.96300 A4 1.88457 -0.00033 -0.00004 0.00000 -0.00003 1.88454 A5 1.96306 -0.00031 -0.00004 -0.00002 -0.00006 1.96300 A6 1.89979 -0.00062 -0.00006 -0.00002 -0.00008 1.89971 D1 2.46091 0.00202 -0.00000 0.00000 0.00000 2.46091 D2 -1.72575 0.00084 -0.00012 -0.00004 -0.00016 -1.72591 D3 -1.72575 0.00084 -0.00012 -0.00004 -0.00016 -1.72591 D4 0.37078 -0.00034 -0.00024 -0.00008 -0.00032 0.37045 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-2.684582D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.013 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4345 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0152 -DE/DX = 0.0 ! ! R4 R(3,4) 1.013 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0152 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9777 -DE/DX = -0.0003 ! ! A2 A(1,2,5) 108.8504 -DE/DX = -0.0006 ! ! A3 A(3,2,5) 112.4747 -DE/DX = -0.0003 ! ! A4 A(2,3,4) 107.978 -DE/DX = -0.0003 ! ! A5 A(2,3,6) 112.4748 -DE/DX = -0.0003 ! ! A6 A(4,3,6) 108.8501 -DE/DX = -0.0006 ! ! D1 D(1,2,3,4) 140.9999 -DE/DX = 0.002 ! ! D2 D(1,2,3,6) -98.8781 -DE/DX = 0.0008 ! ! D3 D(5,2,3,4) -98.8781 -DE/DX = 0.0008 ! ! D4 D(5,2,3,6) 21.2438 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00287576 RMS(Int)= 0.00284669 Iteration 2 RMS(Cart)= 0.00001101 RMS(Int)= 0.00284667 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00284667 Iteration 1 RMS(Cart)= 0.00114721 RMS(Int)= 0.00113803 Iteration 2 RMS(Cart)= 0.00045852 RMS(Int)= 0.00126743 Iteration 3 RMS(Cart)= 0.00018351 RMS(Int)= 0.00138023 Iteration 4 RMS(Cart)= 0.00007348 RMS(Int)= 0.00143266 Iteration 5 RMS(Cart)= 0.00002943 RMS(Int)= 0.00145467 Iteration 6 RMS(Cart)= 0.00001179 RMS(Int)= 0.00146364 Iteration 7 RMS(Cart)= 0.00000472 RMS(Int)= 0.00146726 Iteration 8 RMS(Cart)= 0.00000189 RMS(Int)= 0.00146871 Iteration 9 RMS(Cart)= 0.00000076 RMS(Int)= 0.00146929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027938 -0.982601 0.242818 2 7 0 0.131296 -0.051011 0.607333 3 7 0 1.517990 0.051011 0.960247 4 1 0 1.832108 0.982601 0.716202 5 1 0 -0.480962 0.092748 1.404273 6 1 0 1.674794 -0.092747 1.952914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012959 0.000000 3 N 1.993226 1.434530 0.000000 4 H 2.746977 1.993230 1.012959 0.000000 5 H 1.646386 1.015205 2.048099 2.572076 0.000000 6 H 2.572074 2.048100 1.015205 1.646383 2.232196 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.4393417 24.3889924 24.0807782 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5047000773 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000928 0.001712 -0.003642 Rot= 1.000000 -0.000113 -0.000000 0.000442 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912600871 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000415242 -0.000635921 0.001237927 2 7 -0.000130681 0.000266148 -0.001538084 3 7 0.000850009 -0.000266145 -0.001288449 4 1 -0.000227028 0.000635896 0.001285845 5 1 -0.000217079 0.000284104 0.000105893 6 1 0.000140021 -0.000284083 0.000196867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538084 RMS 0.000722794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465096 RMS 0.000557035 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 143 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45241 R2 0.00643 0.31475 R3 0.00162 0.00729 0.44323 R4 0.00688 0.00644 0.00162 0.45241 R5 0.00162 0.00729 -0.00229 0.00162 0.44323 A1 -0.00723 0.04221 -0.00252 -0.00723 -0.00251 A2 0.00381 -0.02672 0.01046 0.00382 0.01046 A3 0.00917 0.05584 0.00840 0.00917 0.00841 A4 -0.00722 0.04221 -0.00251 -0.00723 -0.00251 A5 0.00917 0.05584 0.00840 0.00917 0.00841 A6 0.00381 -0.02673 0.01046 0.00381 0.01047 D1 -0.01070 -0.03973 -0.00068 -0.01070 -0.00068 D2 -0.00081 -0.00290 -0.00024 -0.00081 -0.00024 D3 -0.00081 -0.00291 -0.00023 -0.00081 -0.00024 D4 0.00909 0.03392 0.00020 0.00909 0.00021 A1 A2 A3 A4 A5 A1 0.16324 A2 -0.01842 0.12715 A3 -0.01743 -0.04157 0.16614 A4 0.00323 -0.01842 -0.01744 0.16323 A5 -0.01744 -0.04158 0.00614 -0.01744 0.16614 A6 -0.01841 -0.03286 -0.04158 -0.01841 -0.04159 D1 0.00742 -0.00859 -0.01021 0.00742 -0.01021 D2 0.00306 -0.00338 0.00026 0.00306 0.00026 D3 0.00307 -0.00338 0.00026 0.00307 0.00026 D4 -0.00129 0.00183 0.01073 -0.00129 0.01073 A6 D1 D2 D3 D4 A6 0.12713 D1 -0.00858 0.01888 D2 -0.00338 0.00068 0.00276 D3 -0.00338 0.00069 0.00046 0.00276 D4 0.00183 -0.01521 0.00023 0.00023 0.01797 ITU= 0 Eigenvalues --- 0.01400 0.04979 0.13933 0.16000 0.16000 Eigenvalues --- 0.20021 0.37777 0.44160 0.44553 0.44553 Eigenvalues --- 0.464481000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.72576379D-06 EMin= 1.40020926D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00453975 RMS(Int)= 0.00002472 Iteration 2 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000870 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000870 Iteration 1 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91422 0.00020 0.00000 0.00004 0.00004 1.91425 R2 2.71087 0.00079 0.00000 -0.00006 -0.00006 2.71080 R3 1.91846 0.00025 0.00000 0.00030 0.00030 1.91876 R4 1.91422 0.00020 0.00000 0.00004 0.00004 1.91425 R5 1.91846 0.00025 0.00000 0.00030 0.00030 1.91876 A1 1.88167 -0.00009 0.00000 0.00258 0.00257 1.88424 A2 1.89432 -0.00047 0.00000 0.00437 0.00435 1.89868 A3 1.96036 -0.00009 0.00000 0.00257 0.00256 1.96292 A4 1.88167 -0.00009 0.00000 0.00258 0.00257 1.88424 A5 1.96036 -0.00009 0.00000 0.00257 0.00256 1.96292 A6 1.89432 -0.00047 0.00000 0.00437 0.00435 1.89867 D1 2.47837 0.00147 0.00000 0.00000 -0.00000 2.47837 D2 -1.71864 0.00077 0.00000 0.00864 0.00865 -1.70999 D3 -1.71864 0.00077 0.00000 0.00864 0.00865 -1.70999 D4 0.36754 0.00008 0.00000 0.01729 0.01730 0.38483 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.007941 0.001800 NO RMS Displacement 0.004547 0.001200 NO Predicted change in Energy=-4.900293D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027682 -0.984989 0.243864 2 7 0 0.131296 -0.053205 0.608051 3 7 0 1.517647 0.053206 0.960879 4 1 0 1.831383 0.984989 0.716998 5 1 0 -0.483751 0.096950 1.401864 6 1 0 1.678395 -0.096949 1.952130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012980 0.000000 3 N 1.994993 1.434496 0.000000 4 H 2.749690 1.994997 1.012980 0.000000 5 H 1.649108 1.015365 2.049871 2.572450 0.000000 6 H 2.572448 2.049872 1.015365 1.649105 2.239479 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.5712239 24.3616689 24.0704968 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4953278530 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.22D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000215 -0.002636 0.000851 Rot= 1.000000 0.000173 0.000000 -0.000681 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912605668 A.U. after 8 cycles NFock= 8 Conv=0.84D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000346149 -0.000533774 0.001519333 2 7 0.000329209 0.000770250 -0.001525430 3 7 0.000440052 -0.000770247 -0.001497220 4 1 -0.000422250 0.000533784 0.001500041 5 1 0.000000339 -0.000002807 0.000001792 6 1 -0.000001201 0.000002793 0.000001484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525430 RMS 0.000798738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001804692 RMS 0.000600846 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 143 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.80D-06 DEPred=-4.90D-06 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 8.4853D-01 6.7963D-02 Trust test= 9.79D-01 RLast= 2.27D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45237 R2 0.00620 0.31365 R3 0.00154 0.00689 0.44309 R4 0.00684 0.00621 0.00154 0.45237 R5 0.00154 0.00690 -0.00244 0.00154 0.44309 A1 -0.00724 0.04210 -0.00256 -0.00724 -0.00256 A2 0.00378 -0.02686 0.01041 0.00379 0.01042 A3 0.00921 0.05594 0.00843 0.00921 0.00843 A4 -0.00724 0.04210 -0.00256 -0.00724 -0.00256 A5 0.00921 0.05594 0.00843 0.00921 0.00843 A6 0.00378 -0.02686 0.01041 0.00379 0.01042 D1 -0.01061 -0.03929 -0.00052 -0.01061 -0.00052 D2 -0.00076 -0.00271 -0.00018 -0.00076 -0.00018 D3 -0.00076 -0.00272 -0.00017 -0.00076 -0.00017 D4 0.00910 0.03386 0.00017 0.00910 0.00017 A1 A2 A3 A4 A5 A1 0.16325 A2 -0.01843 0.12713 A3 -0.01737 -0.04157 0.16625 A4 0.00325 -0.01844 -0.01737 0.16325 A5 -0.01737 -0.04157 0.00625 -0.01737 0.16625 A6 -0.01843 -0.03288 -0.04157 -0.01843 -0.04158 D1 0.00746 -0.00853 -0.01026 0.00747 -0.01026 D2 0.00312 -0.00336 0.00032 0.00312 0.00032 D3 0.00313 -0.00336 0.00031 0.00313 0.00031 D4 -0.00122 0.00181 0.01089 -0.00122 0.01089 A6 D1 D2 D3 D4 A6 0.12712 D1 -0.00853 0.01871 D2 -0.00336 0.00060 0.00277 D3 -0.00336 0.00060 0.00047 0.00277 D4 0.00181 -0.01520 0.00033 0.00033 0.01817 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01431 0.04916 0.13925 0.16000 0.16000 Eigenvalues --- 0.20009 0.37734 0.44134 0.44553 0.44553 Eigenvalues --- 0.464211000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.43053385D-02 Quartic linear search produced a step of -0.01433. Iteration 1 RMS(Cart)= 0.00008910 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91425 -0.00000 -0.00000 0.00001 0.00001 1.91426 R2 2.71080 -0.00000 0.00000 0.00005 0.00005 2.71085 R3 1.91876 0.00000 -0.00000 0.00001 0.00001 1.91877 R4 1.91425 -0.00000 -0.00000 0.00001 0.00001 1.91426 R5 1.91876 0.00000 -0.00000 0.00001 0.00001 1.91877 A1 1.88424 -0.00030 -0.00004 -0.00000 -0.00004 1.88420 A2 1.89868 -0.00056 -0.00006 -0.00002 -0.00008 1.89859 A3 1.96292 -0.00028 -0.00004 -0.00002 -0.00006 1.96286 A4 1.88424 -0.00030 -0.00004 -0.00000 -0.00004 1.88421 A5 1.96292 -0.00028 -0.00004 -0.00002 -0.00006 1.96286 A6 1.89867 -0.00056 -0.00006 -0.00002 -0.00008 1.89859 D1 2.47837 0.00180 0.00000 0.00000 0.00000 2.47837 D2 -1.70999 0.00075 -0.00012 -0.00004 -0.00016 -1.71016 D3 -1.70999 0.00075 -0.00012 -0.00004 -0.00016 -1.71016 D4 0.38483 -0.00031 -0.00025 -0.00008 -0.00033 0.38450 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-5.076559D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.013 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4345 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0154 -DE/DX = 0.0 ! ! R4 R(3,4) 1.013 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0154 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9589 -DE/DX = -0.0003 ! ! A2 A(1,2,5) 108.7862 -DE/DX = -0.0006 ! ! A3 A(3,2,5) 112.4668 -DE/DX = -0.0003 ! ! A4 A(2,3,4) 107.9592 -DE/DX = -0.0003 ! ! A5 A(2,3,6) 112.4669 -DE/DX = -0.0003 ! ! A6 A(4,3,6) 108.786 -DE/DX = -0.0006 ! ! D1 D(1,2,3,4) 141.9999 -DE/DX = 0.0018 ! ! D2 D(1,2,3,6) -97.9754 -DE/DX = 0.0007 ! ! D3 D(5,2,3,4) -97.9754 -DE/DX = 0.0007 ! ! D4 D(5,2,3,6) 22.0494 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00287902 RMS(Int)= 0.00284798 Iteration 2 RMS(Cart)= 0.00001104 RMS(Int)= 0.00284795 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00284795 Iteration 1 RMS(Cart)= 0.00114921 RMS(Int)= 0.00113924 Iteration 2 RMS(Cart)= 0.00045965 RMS(Int)= 0.00126882 Iteration 3 RMS(Cart)= 0.00018410 RMS(Int)= 0.00138185 Iteration 4 RMS(Cart)= 0.00007377 RMS(Int)= 0.00143444 Iteration 5 RMS(Cart)= 0.00002957 RMS(Int)= 0.00145653 Iteration 6 RMS(Cart)= 0.00001185 RMS(Int)= 0.00146554 Iteration 7 RMS(Cart)= 0.00000475 RMS(Int)= 0.00146917 Iteration 8 RMS(Cart)= 0.00000190 RMS(Int)= 0.00147063 Iteration 9 RMS(Cart)= 0.00000076 RMS(Int)= 0.00147122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027771 -0.986456 0.248668 2 7 0 0.131923 -0.051801 0.605118 3 7 0 1.518498 0.051801 0.958002 4 1 0 1.829165 0.986456 0.721261 5 1 0 -0.480627 0.098032 1.400925 6 1 0 1.676100 -0.098032 1.949812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.012985 0.000000 3 N 1.993008 1.434522 0.000000 4 H 2.750261 1.993012 1.012986 0.000000 5 H 1.645870 1.015369 2.048126 2.566394 0.000000 6 H 2.566391 2.048127 1.015369 1.645868 2.234097 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.3700288 24.3734525 24.1015090 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5044760103 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000932 0.001687 -0.003659 Rot= 1.000000 -0.000111 -0.000000 0.000436 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912650093 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000376276 -0.000564719 0.001065210 2 7 -0.000170693 0.000157887 -0.001363186 3 7 0.000801565 -0.000157885 -0.001115742 4 1 -0.000178723 0.000564717 0.001115544 5 1 -0.000216777 0.000287514 0.000103540 6 1 0.000140904 -0.000287513 0.000194635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363186 RMS 0.000636653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001254578 RMS 0.000497273 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 144 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45237 R2 0.00620 0.31365 R3 0.00154 0.00689 0.44309 R4 0.00684 0.00621 0.00154 0.45237 R5 0.00154 0.00690 -0.00244 0.00154 0.44309 A1 -0.00724 0.04210 -0.00256 -0.00724 -0.00256 A2 0.00378 -0.02686 0.01041 0.00379 0.01042 A3 0.00921 0.05594 0.00843 0.00921 0.00843 A4 -0.00724 0.04210 -0.00256 -0.00724 -0.00256 A5 0.00921 0.05594 0.00843 0.00921 0.00843 A6 0.00378 -0.02686 0.01041 0.00379 0.01042 D1 -0.01061 -0.03929 -0.00052 -0.01061 -0.00052 D2 -0.00076 -0.00271 -0.00018 -0.00076 -0.00018 D3 -0.00076 -0.00272 -0.00017 -0.00076 -0.00017 D4 0.00910 0.03386 0.00017 0.00910 0.00017 A1 A2 A3 A4 A5 A1 0.16325 A2 -0.01843 0.12713 A3 -0.01737 -0.04157 0.16625 A4 0.00325 -0.01844 -0.01737 0.16325 A5 -0.01737 -0.04157 0.00625 -0.01737 0.16625 A6 -0.01843 -0.03288 -0.04157 -0.01843 -0.04158 D1 0.00746 -0.00853 -0.01026 0.00747 -0.01026 D2 0.00312 -0.00336 0.00032 0.00312 0.00032 D3 0.00313 -0.00336 0.00031 0.00313 0.00031 D4 -0.00122 0.00181 0.01089 -0.00122 0.01089 A6 D1 D2 D3 D4 A6 0.12712 D1 -0.00853 0.01871 D2 -0.00336 0.00060 0.00277 D3 -0.00336 0.00060 0.00047 0.00277 D4 0.00181 -0.01520 0.00033 0.00033 0.01817 ITU= 0 Eigenvalues --- 0.01434 0.04989 0.13914 0.16000 0.16000 Eigenvalues --- 0.20001 0.37735 0.44135 0.44553 0.44553 Eigenvalues --- 0.464211000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.68967211D-06 EMin= 1.43443086D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00447127 RMS(Int)= 0.00002388 Iteration 2 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000836 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000836 Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91426 0.00021 0.00000 0.00005 0.00005 1.91431 R2 2.71085 0.00079 0.00000 -0.00000 -0.00000 2.71085 R3 1.91877 0.00025 0.00000 0.00031 0.00031 1.91908 R4 1.91427 0.00021 0.00000 0.00005 0.00005 1.91431 R5 1.91877 0.00025 0.00000 0.00031 0.00031 1.91908 A1 1.88134 -0.00005 0.00000 0.00253 0.00252 1.88386 A2 1.89319 -0.00040 0.00000 0.00432 0.00430 1.89750 A3 1.96022 -0.00006 0.00000 0.00250 0.00249 1.96271 A4 1.88134 -0.00005 0.00000 0.00253 0.00252 1.88387 A5 1.96022 -0.00006 0.00000 0.00250 0.00249 1.96272 A6 1.89319 -0.00040 0.00000 0.00432 0.00430 1.89749 D1 2.49582 0.00125 0.00000 0.00000 -0.00000 2.49582 D2 -1.70289 0.00068 0.00000 0.00850 0.00851 -1.69438 D3 -1.70289 0.00068 0.00000 0.00850 0.00850 -1.69438 D4 0.38159 0.00011 0.00000 0.01700 0.01701 0.39860 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.007796 0.001800 NO RMS Displacement 0.004479 0.001200 NO Predicted change in Energy=-4.876768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027533 -0.988798 0.249702 2 7 0 0.131904 -0.053953 0.605837 3 7 0 1.518171 0.053954 0.958643 4 1 0 1.828462 0.988797 0.722055 5 1 0 -0.483383 0.102157 1.398526 6 1 0 1.679667 -0.102157 1.949023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013009 0.000000 3 N 1.994775 1.434521 0.000000 4 H 2.752947 1.994779 1.013009 0.000000 5 H 1.648569 1.015532 2.049887 2.566782 0.000000 6 H 2.566780 2.049888 1.015532 1.648567 2.241334 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.4970310 24.3455683 24.0906867 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4946825685 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.22D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000216 -0.002582 0.000857 Rot= 1.000000 0.000170 0.000000 -0.000667 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912654869 A.U. after 8 cycles NFock= 8 Conv=0.84D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000306715 -0.000458882 0.001344555 2 7 0.000291501 0.000662881 -0.001350220 3 7 0.000389413 -0.000662873 -0.001325324 4 1 -0.000373355 0.000458925 0.001327698 5 1 0.000000607 -0.000002908 0.000001882 6 1 -0.000001451 0.000002858 0.000001408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350220 RMS 0.000703969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001592084 RMS 0.000530210 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 144 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.78D-06 DEPred=-4.88D-06 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 8.4853D-01 6.6844D-02 Trust test= 9.79D-01 RLast= 2.23D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45232 R2 0.00598 0.31254 R3 0.00146 0.00651 0.44296 R4 0.00680 0.00599 0.00146 0.45233 R5 0.00146 0.00651 -0.00257 0.00146 0.44296 A1 -0.00725 0.04199 -0.00261 -0.00726 -0.00261 A2 0.00376 -0.02698 0.01037 0.00376 0.01037 A3 0.00925 0.05606 0.00846 0.00926 0.00846 A4 -0.00725 0.04199 -0.00261 -0.00726 -0.00260 A5 0.00925 0.05605 0.00846 0.00926 0.00846 A6 0.00376 -0.02699 0.01037 0.00376 0.01037 D1 -0.01053 -0.03888 -0.00037 -0.01053 -0.00037 D2 -0.00071 -0.00254 -0.00012 -0.00071 -0.00012 D3 -0.00071 -0.00254 -0.00012 -0.00071 -0.00012 D4 0.00911 0.03380 0.00013 0.00912 0.00013 A1 A2 A3 A4 A5 A1 0.16327 A2 -0.01845 0.12712 A3 -0.01730 -0.04155 0.16636 A4 0.00327 -0.01845 -0.01730 0.16327 A5 -0.01730 -0.04156 0.00636 -0.01730 0.16636 A6 -0.01844 -0.03289 -0.04156 -0.01844 -0.04157 D1 0.00750 -0.00848 -0.01032 0.00750 -0.01032 D2 0.00317 -0.00334 0.00037 0.00317 0.00037 D3 0.00318 -0.00334 0.00036 0.00318 0.00036 D4 -0.00115 0.00180 0.01105 -0.00115 0.01105 A6 D1 D2 D3 D4 A6 0.12710 D1 -0.00848 0.01856 D2 -0.00334 0.00052 0.00278 D3 -0.00334 0.00053 0.00048 0.00278 D4 0.00180 -0.01521 0.00043 0.00043 0.01837 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01465 0.04926 0.13906 0.16000 0.16000 Eigenvalues --- 0.19988 0.37691 0.44111 0.44553 0.44553 Eigenvalues --- 0.463971000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.46481620D-02 Quartic linear search produced a step of -0.01436. Iteration 1 RMS(Cart)= 0.00008869 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91431 -0.00000 -0.00000 0.00001 0.00001 1.91432 R2 2.71085 -0.00000 0.00000 0.00005 0.00005 2.71090 R3 1.91908 0.00000 -0.00000 0.00001 0.00001 1.91908 R4 1.91431 -0.00000 -0.00000 0.00001 0.00001 1.91432 R5 1.91908 0.00000 -0.00000 0.00001 0.00001 1.91908 A1 1.88386 -0.00026 -0.00004 -0.00000 -0.00004 1.88382 A2 1.89750 -0.00049 -0.00006 -0.00002 -0.00008 1.89742 A3 1.96271 -0.00024 -0.00004 -0.00003 -0.00006 1.96265 A4 1.88387 -0.00026 -0.00004 -0.00000 -0.00004 1.88383 A5 1.96272 -0.00024 -0.00004 -0.00003 -0.00006 1.96265 A6 1.89749 -0.00049 -0.00006 -0.00002 -0.00008 1.89741 D1 2.49582 0.00159 0.00000 0.00000 0.00000 2.49582 D2 -1.69438 0.00066 -0.00012 -0.00004 -0.00016 -1.69455 D3 -1.69438 0.00066 -0.00012 -0.00004 -0.00016 -1.69455 D4 0.39860 -0.00027 -0.00024 -0.00008 -0.00033 0.39827 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-4.553453D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.013 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4345 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0155 -DE/DX = 0.0 ! ! R4 R(3,4) 1.013 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0155 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9373 -DE/DX = -0.0003 ! ! A2 A(1,2,5) 108.7186 -DE/DX = -0.0005 ! ! A3 A(3,2,5) 112.4552 -DE/DX = -0.0002 ! ! A4 A(2,3,4) 107.9376 -DE/DX = -0.0003 ! ! A5 A(2,3,6) 112.4553 -DE/DX = -0.0002 ! ! A6 A(4,3,6) 108.7183 -DE/DX = -0.0005 ! ! D1 D(1,2,3,4) 142.9999 -DE/DX = 0.0016 ! ! D2 D(1,2,3,6) -97.0809 -DE/DX = 0.0007 ! ! D3 D(5,2,3,4) -97.0809 -DE/DX = 0.0007 ! ! D4 D(5,2,3,6) 22.8383 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00288188 RMS(Int)= 0.00284916 Iteration 2 RMS(Cart)= 0.00001107 RMS(Int)= 0.00284913 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00284913 Iteration 1 RMS(Cart)= 0.00115131 RMS(Int)= 0.00114067 Iteration 2 RMS(Cart)= 0.00046087 RMS(Int)= 0.00127044 Iteration 3 RMS(Cart)= 0.00018474 RMS(Int)= 0.00138375 Iteration 4 RMS(Cart)= 0.00007409 RMS(Int)= 0.00143651 Iteration 5 RMS(Cart)= 0.00002972 RMS(Int)= 0.00145869 Iteration 6 RMS(Cart)= 0.00001192 RMS(Int)= 0.00146775 Iteration 7 RMS(Cart)= 0.00000478 RMS(Int)= 0.00147140 Iteration 8 RMS(Cart)= 0.00000192 RMS(Int)= 0.00147287 Iteration 9 RMS(Cart)= 0.00000077 RMS(Int)= 0.00147346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027606 -0.990225 0.254530 2 7 0 0.132534 -0.052569 0.602891 3 7 0 1.519026 0.052570 0.955754 4 1 0 1.826219 0.990224 0.726330 5 1 0 -0.480250 0.103225 1.397583 6 1 0 1.677367 -0.103225 1.946697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013015 0.000000 3 N 1.992789 1.434547 0.000000 4 H 2.753442 1.992793 1.013015 0.000000 5 H 1.645324 1.015535 2.048141 2.560693 0.000000 6 H 2.560690 2.048143 1.015535 1.645322 2.235946 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.2955739 24.3575887 24.1215367 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5038418481 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000936 0.001661 -0.003675 Rot= 1.000000 -0.000109 -0.000000 0.000429 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912693146 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000336758 -0.000496278 0.000890225 2 7 -0.000211164 0.000053632 -0.001185982 3 7 0.000752421 -0.000053627 -0.000940796 4 1 -0.000129827 0.000496312 0.000943004 5 1 -0.000216427 0.000290886 0.000101182 6 1 0.000141755 -0.000290926 0.000192367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185982 RMS 0.000552580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001042804 RMS 0.000440209 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 145 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45232 R2 0.00598 0.31254 R3 0.00146 0.00651 0.44296 R4 0.00680 0.00599 0.00146 0.45233 R5 0.00146 0.00651 -0.00257 0.00146 0.44296 A1 -0.00725 0.04199 -0.00261 -0.00726 -0.00261 A2 0.00376 -0.02698 0.01037 0.00376 0.01037 A3 0.00925 0.05606 0.00846 0.00926 0.00846 A4 -0.00725 0.04199 -0.00261 -0.00726 -0.00260 A5 0.00925 0.05605 0.00846 0.00926 0.00846 A6 0.00376 -0.02699 0.01037 0.00376 0.01037 D1 -0.01053 -0.03888 -0.00037 -0.01053 -0.00037 D2 -0.00071 -0.00254 -0.00012 -0.00071 -0.00012 D3 -0.00071 -0.00254 -0.00012 -0.00071 -0.00012 D4 0.00911 0.03380 0.00013 0.00912 0.00013 A1 A2 A3 A4 A5 A1 0.16327 A2 -0.01845 0.12712 A3 -0.01730 -0.04155 0.16636 A4 0.00327 -0.01845 -0.01730 0.16327 A5 -0.01730 -0.04156 0.00636 -0.01730 0.16636 A6 -0.01844 -0.03289 -0.04156 -0.01844 -0.04157 D1 0.00750 -0.00848 -0.01032 0.00750 -0.01032 D2 0.00317 -0.00334 0.00037 0.00317 0.00037 D3 0.00318 -0.00334 0.00036 0.00318 0.00036 D4 -0.00115 0.00180 0.01105 -0.00115 0.01105 A6 D1 D2 D3 D4 A6 0.12710 D1 -0.00848 0.01856 D2 -0.00334 0.00052 0.00278 D3 -0.00334 0.00053 0.00048 0.00278 D4 0.00180 -0.01521 0.00043 0.00043 0.01837 ITU= 0 Eigenvalues --- 0.01469 0.04999 0.13895 0.16000 0.16000 Eigenvalues --- 0.19981 0.37692 0.44112 0.44553 0.44553 Eigenvalues --- 0.463971000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.65869718D-06 EMin= 1.46876910D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00440626 RMS(Int)= 0.00002310 Iteration 2 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000804 Iteration 1 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91432 0.00021 0.00000 0.00005 0.00005 1.91437 R2 2.71090 0.00080 0.00000 0.00006 0.00006 2.71096 R3 1.91908 0.00025 0.00000 0.00031 0.00031 1.91939 R4 1.91432 0.00021 0.00000 0.00005 0.00005 1.91437 R5 1.91908 0.00025 0.00000 0.00031 0.00031 1.91939 A1 1.88096 -0.00002 0.00000 0.00249 0.00248 1.88344 A2 1.89200 -0.00034 0.00000 0.00428 0.00426 1.89626 A3 1.96002 -0.00003 0.00000 0.00244 0.00243 1.96245 A4 1.88096 -0.00002 0.00000 0.00249 0.00248 1.88345 A5 1.96002 -0.00003 0.00000 0.00244 0.00243 1.96245 A6 1.89200 -0.00034 0.00000 0.00428 0.00426 1.89626 D1 2.51327 0.00104 0.00000 0.00000 -0.00000 2.51327 D2 -1.68727 0.00060 0.00000 0.00836 0.00837 -1.67890 D3 -1.68727 0.00060 0.00000 0.00836 0.00837 -1.67890 D4 0.39537 0.00015 0.00000 0.01673 0.01674 0.41211 Item Value Threshold Converged? Maximum Force 0.000798 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.007658 0.001800 NO RMS Displacement 0.004413 0.001200 NO Predicted change in Energy=-4.856138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027387 -0.992523 0.255551 2 7 0 0.132499 -0.054682 0.603610 3 7 0 1.518713 0.054683 0.956403 4 1 0 1.825537 0.992522 0.727123 5 1 0 -0.482975 0.107277 1.395196 6 1 0 1.680902 -0.107277 1.945903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013042 0.000000 3 N 1.994557 1.434578 0.000000 4 H 2.756104 1.994561 1.013042 0.000000 5 H 1.648002 1.015700 2.049893 2.561095 0.000000 6 H 2.561093 2.049894 1.015699 1.648000 2.243139 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.4179297 24.3291624 24.1101824 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4936402180 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.23D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000218 -0.002532 0.000862 Rot= 1.000000 0.000166 0.000000 -0.000654 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912697905 A.U. after 8 cycles NFock= 8 Conv=0.85D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000266661 -0.000386868 0.001167787 2 7 0.000253283 0.000559755 -0.001172974 3 7 0.000338249 -0.000559736 -0.001151395 4 1 -0.000324060 0.000386952 0.001153326 5 1 0.000000860 -0.000002992 0.000001949 6 1 -0.000001671 0.000002889 0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172974 RMS 0.000609016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001378569 RMS 0.000459246 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 145 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.76D-06 DEPred=-4.86D-06 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 8.4853D-01 6.5782D-02 Trust test= 9.80D-01 RLast= 2.19D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45229 R2 0.00576 0.31144 R3 0.00139 0.00614 0.44284 R4 0.00676 0.00577 0.00138 0.45229 R5 0.00139 0.00614 -0.00269 0.00138 0.44283 A1 -0.00726 0.04189 -0.00264 -0.00726 -0.00264 A2 0.00373 -0.02711 0.01032 0.00374 0.01033 A3 0.00930 0.05617 0.00849 0.00930 0.00849 A4 -0.00726 0.04189 -0.00264 -0.00726 -0.00264 A5 0.00930 0.05617 0.00849 0.00930 0.00849 A6 0.00373 -0.02711 0.01033 0.00374 0.01033 D1 -0.01046 -0.03850 -0.00024 -0.01046 -0.00024 D2 -0.00066 -0.00237 -0.00007 -0.00066 -0.00007 D3 -0.00066 -0.00237 -0.00007 -0.00067 -0.00007 D4 0.00913 0.03375 0.00011 0.00913 0.00011 A1 A2 A3 A4 A5 A1 0.16329 A2 -0.01846 0.12710 A3 -0.01722 -0.04154 0.16647 A4 0.00329 -0.01846 -0.01723 0.16329 A5 -0.01723 -0.04155 0.00647 -0.01723 0.16648 A6 -0.01845 -0.03290 -0.04155 -0.01845 -0.04155 D1 0.00752 -0.00844 -0.01039 0.00752 -0.01039 D2 0.00322 -0.00332 0.00042 0.00322 0.00042 D3 0.00323 -0.00332 0.00041 0.00323 0.00041 D4 -0.00107 0.00180 0.01122 -0.00107 0.01122 A6 D1 D2 D3 D4 A6 0.12709 D1 -0.00844 0.01843 D2 -0.00332 0.00045 0.00279 D3 -0.00332 0.00045 0.00049 0.00279 D4 0.00180 -0.01522 0.00053 0.00053 0.01858 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01499 0.04938 0.13886 0.16000 0.16000 Eigenvalues --- 0.19968 0.37649 0.44089 0.44553 0.44553 Eigenvalues --- 0.463751000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.49902053D-02 Quartic linear search produced a step of -0.01436. Iteration 1 RMS(Cart)= 0.00008772 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91437 -0.00000 -0.00000 0.00001 0.00001 1.91438 R2 2.71096 -0.00000 -0.00000 0.00005 0.00005 2.71101 R3 1.91939 0.00000 -0.00000 0.00001 0.00001 1.91940 R4 1.91437 -0.00000 -0.00000 0.00001 0.00001 1.91438 R5 1.91939 0.00000 -0.00000 0.00001 0.00001 1.91940 A1 1.88344 -0.00023 -0.00004 -0.00001 -0.00004 1.88340 A2 1.89626 -0.00043 -0.00006 -0.00002 -0.00008 1.89618 A3 1.96245 -0.00021 -0.00003 -0.00003 -0.00006 1.96239 A4 1.88345 -0.00023 -0.00004 -0.00001 -0.00004 1.88340 A5 1.96245 -0.00021 -0.00003 -0.00003 -0.00006 1.96239 A6 1.89626 -0.00043 -0.00006 -0.00002 -0.00008 1.89618 D1 2.51327 0.00138 0.00000 0.00000 0.00000 2.51327 D2 -1.67890 0.00057 -0.00012 -0.00004 -0.00016 -1.67906 D3 -1.67890 0.00057 -0.00012 -0.00004 -0.00016 -1.67906 D4 0.41211 -0.00024 -0.00024 -0.00008 -0.00032 0.41178 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000156 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-4.051971D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.013 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4346 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.013 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0157 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9132 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 108.6478 -DE/DX = -0.0004 ! ! A3 A(3,2,5) 112.4401 -DE/DX = -0.0002 ! ! A4 A(2,3,4) 107.9134 -DE/DX = -0.0002 ! ! A5 A(2,3,6) 112.4402 -DE/DX = -0.0002 ! ! A6 A(4,3,6) 108.6476 -DE/DX = -0.0004 ! ! D1 D(1,2,3,4) 143.9999 -DE/DX = 0.0014 ! ! D2 D(1,2,3,6) -96.194 -DE/DX = 0.0006 ! ! D3 D(5,2,3,4) -96.194 -DE/DX = 0.0006 ! ! D4 D(5,2,3,6) 23.6121 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00288458 RMS(Int)= 0.00285046 Iteration 2 RMS(Cart)= 0.00001111 RMS(Int)= 0.00285044 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00285044 Iteration 1 RMS(Cart)= 0.00115344 RMS(Int)= 0.00114224 Iteration 2 RMS(Cart)= 0.00046215 RMS(Int)= 0.00127223 Iteration 3 RMS(Cart)= 0.00018542 RMS(Int)= 0.00138584 Iteration 4 RMS(Cart)= 0.00007443 RMS(Int)= 0.00143880 Iteration 5 RMS(Cart)= 0.00002989 RMS(Int)= 0.00146108 Iteration 6 RMS(Cart)= 0.00001200 RMS(Int)= 0.00147019 Iteration 7 RMS(Cart)= 0.00000482 RMS(Int)= 0.00147387 Iteration 8 RMS(Cart)= 0.00000194 RMS(Int)= 0.00147535 Iteration 9 RMS(Cart)= 0.00000078 RMS(Int)= 0.00147595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027444 -0.993910 0.260403 2 7 0 0.133131 -0.053319 0.600652 3 7 0 1.519572 0.053319 0.953502 4 1 0 1.823268 0.993909 0.731411 5 1 0 -0.479835 0.108330 1.394248 6 1 0 1.678596 -0.108330 1.943569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013047 0.000000 3 N 1.992569 1.434605 0.000000 4 H 2.756521 1.992573 1.013047 0.000000 5 H 1.644748 1.015703 2.048148 2.554972 0.000000 6 H 2.554970 2.048149 1.015703 1.644746 2.237749 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.2162917 24.3414275 24.1408752 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5028166461 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000940 0.001635 -0.003691 Rot= 1.000000 -0.000108 -0.000000 0.000422 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912730000 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000296738 -0.000430743 0.000713193 2 7 -0.000252065 -0.000046676 -0.001006699 3 7 0.000702658 0.000046686 -0.000763816 4 1 -0.000080396 0.000430826 0.000768438 5 1 -0.000216075 0.000294381 0.000098809 6 1 0.000142617 -0.000294475 0.000190076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006699 RMS 0.000471969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000829999 RMS 0.000387360 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 146 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45229 R2 0.00576 0.31144 R3 0.00139 0.00614 0.44284 R4 0.00676 0.00577 0.00138 0.45229 R5 0.00139 0.00614 -0.00269 0.00138 0.44283 A1 -0.00726 0.04189 -0.00264 -0.00726 -0.00264 A2 0.00373 -0.02711 0.01032 0.00374 0.01033 A3 0.00930 0.05617 0.00849 0.00930 0.00849 A4 -0.00726 0.04189 -0.00264 -0.00726 -0.00264 A5 0.00930 0.05617 0.00849 0.00930 0.00849 A6 0.00373 -0.02711 0.01033 0.00374 0.01033 D1 -0.01046 -0.03850 -0.00024 -0.01046 -0.00024 D2 -0.00066 -0.00237 -0.00007 -0.00066 -0.00007 D3 -0.00066 -0.00237 -0.00007 -0.00067 -0.00007 D4 0.00913 0.03375 0.00011 0.00913 0.00011 A1 A2 A3 A4 A5 A1 0.16329 A2 -0.01846 0.12710 A3 -0.01722 -0.04154 0.16647 A4 0.00329 -0.01846 -0.01723 0.16329 A5 -0.01723 -0.04155 0.00647 -0.01723 0.16648 A6 -0.01845 -0.03290 -0.04155 -0.01845 -0.04155 D1 0.00752 -0.00844 -0.01039 0.00752 -0.01039 D2 0.00322 -0.00332 0.00042 0.00322 0.00042 D3 0.00323 -0.00332 0.00041 0.00323 0.00041 D4 -0.00107 0.00180 0.01122 -0.00107 0.01122 A6 D1 D2 D3 D4 A6 0.12709 D1 -0.00844 0.01843 D2 -0.00332 0.00045 0.00279 D3 -0.00332 0.00045 0.00049 0.00279 D4 0.00180 -0.01522 0.00053 0.00053 0.01858 ITU= 0 Eigenvalues --- 0.01503 0.05011 0.13875 0.16000 0.16000 Eigenvalues --- 0.19961 0.37650 0.44090 0.44553 0.44553 Eigenvalues --- 0.463761000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.64255872D-06 EMin= 1.50303168D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00434775 RMS(Int)= 0.00002240 Iteration 2 RMS(Cart)= 0.00002017 RMS(Int)= 0.00000775 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000775 Iteration 1 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91438 0.00021 0.00000 0.00006 0.00006 1.91444 R2 2.71101 0.00080 0.00000 0.00011 0.00011 2.71112 R3 1.91940 0.00025 0.00000 0.00031 0.00031 1.91971 R4 1.91438 0.00021 0.00000 0.00006 0.00006 1.91444 R5 1.91940 0.00025 0.00000 0.00031 0.00031 1.91971 A1 1.88054 0.00002 0.00000 0.00245 0.00244 1.88298 A2 1.89076 -0.00027 0.00000 0.00424 0.00422 1.89498 A3 1.95976 0.00001 0.00000 0.00238 0.00238 1.96213 A4 1.88054 0.00002 0.00000 0.00245 0.00244 1.88298 A5 1.95976 0.00001 0.00000 0.00238 0.00238 1.96213 A6 1.89076 -0.00027 0.00000 0.00424 0.00422 1.89497 D1 2.53073 0.00083 0.00000 0.00000 -0.00000 2.53073 D2 -1.67178 0.00051 0.00000 0.00824 0.00824 -1.66354 D3 -1.67178 0.00051 0.00000 0.00824 0.00824 -1.66354 D4 0.40889 0.00019 0.00000 0.01648 0.01649 0.42538 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.007533 0.001800 NO RMS Displacement 0.004355 0.001200 NO Predicted change in Energy=-4.843261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027241 -0.996168 0.261414 2 7 0 0.133080 -0.055397 0.601372 3 7 0 1.519273 0.055397 0.954160 4 1 0 1.822606 0.996167 0.732203 5 1 0 -0.482532 0.112317 1.391869 6 1 0 1.682103 -0.112316 1.942769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013077 0.000000 3 N 1.994340 1.434666 0.000000 4 H 2.759163 1.994343 1.013077 0.000000 5 H 1.647409 1.015869 2.049890 2.555389 0.000000 6 H 2.555387 2.049892 1.015869 1.647406 2.244903 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.3343571 24.3124878 24.1290230 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4922326670 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.23D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000219 -0.002486 0.000868 Rot= 1.000000 0.000163 0.000000 -0.000642 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912734749 A.U. after 8 cycles NFock= 8 Conv=0.85D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000226160 -0.000317880 0.000989349 2 7 0.000214492 0.000460955 -0.000994124 3 7 0.000286823 -0.000460920 -0.000975782 4 1 -0.000274365 0.000318011 0.000977283 5 1 0.000001099 -0.000003080 0.000002045 6 1 -0.000001888 0.000002914 0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994124 RMS 0.000514034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001164515 RMS 0.000388069 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 146 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.75D-06 DEPred=-4.84D-06 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 8.4853D-01 6.4822D-02 Trust test= 9.81D-01 RLast= 2.16D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45225 R2 0.00555 0.31035 R3 0.00132 0.00579 0.44272 R4 0.00672 0.00556 0.00131 0.45225 R5 0.00132 0.00579 -0.00281 0.00131 0.44272 A1 -0.00726 0.04180 -0.00267 -0.00727 -0.00267 A2 0.00371 -0.02722 0.01029 0.00371 0.01029 A3 0.00935 0.05630 0.00853 0.00935 0.00853 A4 -0.00726 0.04180 -0.00267 -0.00727 -0.00267 A5 0.00935 0.05630 0.00853 0.00935 0.00853 A6 0.00371 -0.02722 0.01029 0.00371 0.01030 D1 -0.01040 -0.03814 -0.00013 -0.01040 -0.00013 D2 -0.00062 -0.00222 -0.00002 -0.00062 -0.00002 D3 -0.00062 -0.00222 -0.00002 -0.00062 -0.00002 D4 0.00916 0.03370 0.00009 0.00916 0.00009 A1 A2 A3 A4 A5 A1 0.16332 A2 -0.01847 0.12709 A3 -0.01715 -0.04153 0.16658 A4 0.00332 -0.01847 -0.01715 0.16332 A5 -0.01715 -0.04153 0.00659 -0.01715 0.16659 A6 -0.01846 -0.03292 -0.04153 -0.01846 -0.04154 D1 0.00753 -0.00840 -0.01046 0.00753 -0.01047 D2 0.00326 -0.00330 0.00046 0.00326 0.00046 D3 0.00327 -0.00331 0.00046 0.00327 0.00046 D4 -0.00099 0.00179 0.01139 -0.00099 0.01139 A6 D1 D2 D3 D4 A6 0.12708 D1 -0.00840 0.01833 D2 -0.00330 0.00039 0.00280 D3 -0.00330 0.00039 0.00050 0.00280 D4 0.00179 -0.01525 0.00062 0.00062 0.01878 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01533 0.04951 0.13865 0.16000 0.16000 Eigenvalues --- 0.19948 0.37607 0.44069 0.44553 0.44553 Eigenvalues --- 0.463551000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.53322283D-02 Quartic linear search produced a step of -0.01434. Iteration 1 RMS(Cart)= 0.00008707 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91444 -0.00000 -0.00000 0.00001 0.00001 1.91444 R2 2.71112 0.00000 -0.00000 0.00005 0.00005 2.71118 R3 1.91971 0.00000 -0.00000 0.00001 0.00001 1.91972 R4 1.91444 -0.00000 -0.00000 0.00001 0.00001 1.91444 R5 1.91971 0.00000 -0.00000 0.00001 0.00001 1.91972 A1 1.88298 -0.00019 -0.00004 -0.00001 -0.00004 1.88294 A2 1.89498 -0.00036 -0.00006 -0.00002 -0.00008 1.89490 A3 1.96213 -0.00018 -0.00003 -0.00003 -0.00006 1.96207 A4 1.88298 -0.00019 -0.00004 -0.00001 -0.00004 1.88294 A5 1.96213 -0.00018 -0.00003 -0.00003 -0.00006 1.96207 A6 1.89497 -0.00036 -0.00006 -0.00002 -0.00008 1.89490 D1 2.53073 0.00116 0.00000 0.00000 0.00000 2.53073 D2 -1.66354 0.00048 -0.00012 -0.00004 -0.00016 -1.66370 D3 -1.66354 0.00048 -0.00012 -0.00004 -0.00016 -1.66370 D4 0.42538 -0.00020 -0.00024 -0.00008 -0.00032 0.42506 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000153 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-3.590693D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0131 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4347 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0159 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0131 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0159 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.8867 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 108.5743 -DE/DX = -0.0004 ! ! A3 A(3,2,5) 112.4218 -DE/DX = -0.0002 ! ! A4 A(2,3,4) 107.887 -DE/DX = -0.0002 ! ! A5 A(2,3,6) 112.422 -DE/DX = -0.0002 ! ! A6 A(4,3,6) 108.5741 -DE/DX = -0.0004 ! ! D1 D(1,2,3,4) 144.9999 -DE/DX = 0.0012 ! ! D2 D(1,2,3,6) -95.3138 -DE/DX = 0.0005 ! ! D3 D(5,2,3,4) -95.3138 -DE/DX = 0.0005 ! ! D4 D(5,2,3,6) 24.3725 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00288713 RMS(Int)= 0.00285188 Iteration 2 RMS(Cart)= 0.00001114 RMS(Int)= 0.00285185 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00285185 Iteration 1 RMS(Cart)= 0.00115561 RMS(Int)= 0.00114395 Iteration 2 RMS(Cart)= 0.00046347 RMS(Int)= 0.00127418 Iteration 3 RMS(Cart)= 0.00018613 RMS(Int)= 0.00138811 Iteration 4 RMS(Cart)= 0.00007479 RMS(Int)= 0.00144128 Iteration 5 RMS(Cart)= 0.00003006 RMS(Int)= 0.00146368 Iteration 6 RMS(Cart)= 0.00001208 RMS(Int)= 0.00147284 Iteration 7 RMS(Cart)= 0.00000486 RMS(Int)= 0.00147655 Iteration 8 RMS(Cart)= 0.00000195 RMS(Int)= 0.00147804 Iteration 9 RMS(Cart)= 0.00000078 RMS(Int)= 0.00147864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027282 -0.997514 0.266289 2 7 0 0.133715 -0.054054 0.598402 3 7 0 1.520135 0.054054 0.951246 4 1 0 1.820312 0.997513 0.736504 5 1 0 -0.479384 0.113355 1.390917 6 1 0 1.679793 -0.113355 1.940428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013083 0.000000 3 N 1.992351 1.434694 0.000000 4 H 2.759500 1.992354 1.013083 0.000000 5 H 1.644145 1.015872 2.048146 2.549233 0.000000 6 H 2.549232 2.048147 1.015872 1.644143 2.239510 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.1325894 24.3249926 24.1595468 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5014225112 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000944 0.001609 -0.003706 Rot= 1.000000 -0.000106 -0.000000 0.000416 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912760639 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000256237 -0.000368226 0.000534457 2 7 -0.000293336 -0.000142809 -0.000825638 3 7 0.000652363 0.000142830 -0.000585091 4 1 -0.000030572 0.000368364 0.000592144 5 1 -0.000215706 0.000297992 0.000096395 6 1 0.000143488 -0.000298150 0.000187732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825638 RMS 0.000397207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000803418 RMS 0.000340981 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 147 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45225 R2 0.00555 0.31035 R3 0.00132 0.00579 0.44272 R4 0.00672 0.00556 0.00131 0.45225 R5 0.00132 0.00579 -0.00281 0.00131 0.44272 A1 -0.00726 0.04180 -0.00267 -0.00727 -0.00267 A2 0.00371 -0.02722 0.01029 0.00371 0.01029 A3 0.00935 0.05630 0.00853 0.00935 0.00853 A4 -0.00726 0.04180 -0.00267 -0.00727 -0.00267 A5 0.00935 0.05630 0.00853 0.00935 0.00853 A6 0.00371 -0.02722 0.01029 0.00371 0.01030 D1 -0.01040 -0.03814 -0.00013 -0.01040 -0.00013 D2 -0.00062 -0.00222 -0.00002 -0.00062 -0.00002 D3 -0.00062 -0.00222 -0.00002 -0.00062 -0.00002 D4 0.00916 0.03370 0.00009 0.00916 0.00009 A1 A2 A3 A4 A5 A1 0.16332 A2 -0.01847 0.12709 A3 -0.01715 -0.04153 0.16658 A4 0.00332 -0.01847 -0.01715 0.16332 A5 -0.01715 -0.04153 0.00659 -0.01715 0.16659 A6 -0.01846 -0.03292 -0.04153 -0.01846 -0.04154 D1 0.00753 -0.00840 -0.01046 0.00753 -0.01047 D2 0.00326 -0.00330 0.00046 0.00326 0.00046 D3 0.00327 -0.00331 0.00046 0.00327 0.00046 D4 -0.00099 0.00179 0.01139 -0.00099 0.01139 A6 D1 D2 D3 D4 A6 0.12708 D1 -0.00840 0.01833 D2 -0.00330 0.00039 0.00280 D3 -0.00330 0.00039 0.00050 0.00280 D4 0.00179 -0.01525 0.00062 0.00062 0.01878 ITU= 0 Eigenvalues --- 0.01537 0.05023 0.13854 0.16000 0.16000 Eigenvalues --- 0.19940 0.37608 0.44070 0.44553 0.44553 Eigenvalues --- 0.463561000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.63973939D-06 EMin= 1.53729618D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00429506 RMS(Int)= 0.00002178 Iteration 2 RMS(Cart)= 0.00001959 RMS(Int)= 0.00000750 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000750 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91445 0.00021 0.00000 0.00006 0.00006 1.91451 R2 2.71118 0.00080 0.00000 0.00017 0.00017 2.71134 R3 1.91972 0.00025 0.00000 0.00032 0.00032 1.92004 R4 1.91445 0.00021 0.00000 0.00006 0.00006 1.91451 R5 1.91972 0.00025 0.00000 0.00032 0.00032 1.92004 A1 1.88007 0.00005 0.00000 0.00242 0.00241 1.88248 A2 1.88947 -0.00020 0.00000 0.00420 0.00419 1.89365 A3 1.95944 0.00004 0.00000 0.00233 0.00232 1.96176 A4 1.88008 0.00005 0.00000 0.00242 0.00241 1.88249 A5 1.95944 0.00004 0.00000 0.00233 0.00232 1.96176 A6 1.88946 -0.00020 0.00000 0.00420 0.00418 1.89365 D1 2.54818 0.00062 0.00000 0.00000 -0.00000 2.54818 D2 -1.65642 0.00042 0.00000 0.00813 0.00813 -1.64828 D3 -1.65642 0.00042 0.00000 0.00813 0.00813 -1.64828 D4 0.42217 0.00023 0.00000 0.01626 0.01626 0.43844 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.007419 0.001800 NO RMS Displacement 0.004302 0.001200 NO Predicted change in Energy=-4.837332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027096 -0.999736 0.267291 2 7 0 0.133649 -0.056099 0.599124 3 7 0 1.519848 0.056099 0.951912 4 1 0 1.819669 0.999735 0.737295 5 1 0 -0.482055 0.117281 1.388543 6 1 0 1.683274 -0.117281 1.939621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013115 0.000000 3 N 1.994124 1.434781 0.000000 4 H 2.762124 1.994127 1.013115 0.000000 5 H 1.646792 1.016039 2.049880 2.549663 0.000000 6 H 2.549663 2.049882 1.016039 1.646789 2.246632 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.2466857 24.2955634 24.1472263 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4904787160 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.23D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000221 -0.002443 0.000875 Rot= 1.000000 0.000161 -0.000000 -0.000631 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912765385 A.U. after 8 cycles NFock= 8 Conv=0.86D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000185213 -0.000252014 0.000809542 2 7 0.000175224 0.000366681 -0.000813920 3 7 0.000235168 -0.000366626 -0.000798749 4 1 -0.000224410 0.000252190 0.000799826 5 1 0.000001327 -0.000003164 0.000002147 6 1 -0.000002096 0.000002932 0.000001154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813920 RMS 0.000419141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000950247 RMS 0.000316781 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 147 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.75D-06 DEPred=-4.84D-06 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 8.4853D-01 6.3955D-02 Trust test= 9.81D-01 RLast= 2.13D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45222 R2 0.00535 0.30927 R3 0.00125 0.00545 0.44262 R4 0.00669 0.00535 0.00125 0.45222 R5 0.00125 0.00545 -0.00291 0.00125 0.44261 A1 -0.00727 0.04172 -0.00270 -0.00727 -0.00270 A2 0.00369 -0.02733 0.01025 0.00369 0.01026 A3 0.00940 0.05643 0.00857 0.00940 0.00857 A4 -0.00727 0.04172 -0.00270 -0.00727 -0.00270 A5 0.00940 0.05643 0.00857 0.00940 0.00857 A6 0.00369 -0.02733 0.01026 0.00370 0.01026 D1 -0.01034 -0.03781 -0.00003 -0.01034 -0.00002 D2 -0.00058 -0.00208 0.00002 -0.00058 0.00002 D3 -0.00058 -0.00208 0.00003 -0.00058 0.00003 D4 0.00918 0.03365 0.00008 0.00918 0.00007 A1 A2 A3 A4 A5 A1 0.16335 A2 -0.01847 0.12708 A3 -0.01707 -0.04151 0.16670 A4 0.00335 -0.01848 -0.01707 0.16335 A5 -0.01707 -0.04152 0.00670 -0.01707 0.16670 A6 -0.01846 -0.03293 -0.04152 -0.01847 -0.04152 D1 0.00753 -0.00837 -0.01054 0.00753 -0.01055 D2 0.00331 -0.00329 0.00051 0.00331 0.00051 D3 0.00332 -0.00329 0.00051 0.00332 0.00051 D4 -0.00091 0.00179 0.01156 -0.00091 0.01156 A6 D1 D2 D3 D4 A6 0.12707 D1 -0.00837 0.01824 D2 -0.00329 0.00032 0.00281 D3 -0.00329 0.00032 0.00051 0.00281 D4 0.00180 -0.01529 0.00070 0.00070 0.01899 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01567 0.04964 0.13844 0.16000 0.16000 Eigenvalues --- 0.19927 0.37564 0.44050 0.44553 0.44553 Eigenvalues --- 0.463371000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.56738694D-02 Quartic linear search produced a step of -0.01430. Iteration 1 RMS(Cart)= 0.00008643 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91451 -0.00000 -0.00000 0.00001 0.00001 1.91452 R2 2.71134 0.00000 -0.00000 0.00006 0.00005 2.71140 R3 1.92004 0.00000 -0.00000 0.00001 0.00001 1.92004 R4 1.91451 -0.00000 -0.00000 0.00001 0.00001 1.91452 R5 1.92004 0.00000 -0.00000 0.00001 0.00001 1.92004 A1 1.88248 -0.00016 -0.00003 -0.00001 -0.00004 1.88244 A2 1.89365 -0.00029 -0.00006 -0.00001 -0.00007 1.89358 A3 1.96176 -0.00015 -0.00003 -0.00003 -0.00006 1.96170 A4 1.88249 -0.00016 -0.00003 -0.00001 -0.00004 1.88244 A5 1.96176 -0.00015 -0.00003 -0.00003 -0.00006 1.96170 A6 1.89365 -0.00029 -0.00006 -0.00001 -0.00007 1.89357 D1 2.54818 0.00095 0.00000 0.00000 0.00000 2.54818 D2 -1.64828 0.00039 -0.00012 -0.00004 -0.00016 -1.64844 D3 -1.64828 0.00039 -0.00012 -0.00004 -0.00016 -1.64844 D4 0.43844 -0.00016 -0.00023 -0.00008 -0.00032 0.43812 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000150 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-3.157481D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0131 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4348 -DE/DX = 0.0 ! ! R3 R(2,5) 1.016 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0131 -DE/DX = 0.0 ! ! R5 R(3,6) 1.016 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.8582 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 108.4982 -DE/DX = -0.0003 ! ! A3 A(3,2,5) 112.4006 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 107.8585 -DE/DX = -0.0002 ! ! A5 A(2,3,6) 112.4008 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 108.498 -DE/DX = -0.0003 ! ! D1 D(1,2,3,4) 145.9999 -DE/DX = 0.001 ! ! D2 D(1,2,3,6) -94.4397 -DE/DX = 0.0004 ! ! D3 D(5,2,3,4) -94.4396 -DE/DX = 0.0004 ! ! D4 D(5,2,3,6) 25.1207 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00288955 RMS(Int)= 0.00285340 Iteration 2 RMS(Cart)= 0.00001117 RMS(Int)= 0.00285337 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00285337 Iteration 1 RMS(Cart)= 0.00115781 RMS(Int)= 0.00114578 Iteration 2 RMS(Cart)= 0.00046485 RMS(Int)= 0.00127626 Iteration 3 RMS(Cart)= 0.00018688 RMS(Int)= 0.00139055 Iteration 4 RMS(Cart)= 0.00007517 RMS(Int)= 0.00144394 Iteration 5 RMS(Cart)= 0.00003025 RMS(Int)= 0.00146646 Iteration 6 RMS(Cart)= 0.00001217 RMS(Int)= 0.00147568 Iteration 7 RMS(Cart)= 0.00000490 RMS(Int)= 0.00147942 Iteration 8 RMS(Cart)= 0.00000197 RMS(Int)= 0.00148093 Iteration 9 RMS(Cart)= 0.00000079 RMS(Int)= 0.00148153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027121 -1.001041 0.272189 2 7 0 0.134287 -0.054777 0.596141 3 7 0 1.520713 0.054776 0.948988 4 1 0 1.817349 1.001040 0.741610 5 1 0 -0.478900 0.118305 1.387586 6 1 0 1.680961 -0.118305 1.937272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013121 0.000000 3 N 1.992134 1.434810 0.000000 4 H 2.762382 1.992137 1.013121 0.000000 5 H 1.643518 1.016042 2.048136 2.543476 0.000000 6 H 2.543475 2.048137 1.016042 1.643515 2.241236 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.0448486 24.3083091 24.1775766 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4996826578 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000948 0.001583 -0.003721 Rot= 1.000000 -0.000104 -0.000000 0.000409 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912785055 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000215318 -0.000308845 0.000354320 2 7 -0.000334950 -0.000234597 -0.000643112 3 7 0.000601661 0.000234630 -0.000404904 4 1 0.000019561 0.000309037 0.000414411 5 1 -0.000215322 0.000301703 0.000093943 6 1 0.000144368 -0.000301928 0.000185343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643112 RMS 0.000332440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806075 RMS 0.000304278 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 148 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45222 R2 0.00535 0.30927 R3 0.00125 0.00545 0.44262 R4 0.00669 0.00535 0.00125 0.45222 R5 0.00125 0.00545 -0.00291 0.00125 0.44261 A1 -0.00727 0.04172 -0.00270 -0.00727 -0.00270 A2 0.00369 -0.02733 0.01025 0.00369 0.01026 A3 0.00940 0.05643 0.00857 0.00940 0.00857 A4 -0.00727 0.04172 -0.00270 -0.00727 -0.00270 A5 0.00940 0.05643 0.00857 0.00940 0.00857 A6 0.00369 -0.02733 0.01026 0.00370 0.01026 D1 -0.01034 -0.03781 -0.00003 -0.01034 -0.00002 D2 -0.00058 -0.00208 0.00002 -0.00058 0.00002 D3 -0.00058 -0.00208 0.00003 -0.00058 0.00003 D4 0.00918 0.03365 0.00008 0.00918 0.00007 A1 A2 A3 A4 A5 A1 0.16335 A2 -0.01847 0.12708 A3 -0.01707 -0.04151 0.16670 A4 0.00335 -0.01848 -0.01707 0.16335 A5 -0.01707 -0.04152 0.00670 -0.01707 0.16670 A6 -0.01846 -0.03293 -0.04152 -0.01847 -0.04152 D1 0.00753 -0.00837 -0.01054 0.00753 -0.01055 D2 0.00331 -0.00329 0.00051 0.00331 0.00051 D3 0.00332 -0.00329 0.00051 0.00332 0.00051 D4 -0.00091 0.00179 0.01156 -0.00091 0.01156 A6 D1 D2 D3 D4 A6 0.12707 D1 -0.00837 0.01824 D2 -0.00329 0.00032 0.00281 D3 -0.00329 0.00032 0.00051 0.00281 D4 0.00180 -0.01529 0.00070 0.00070 0.01899 ITU= 0 Eigenvalues --- 0.01572 0.05037 0.13833 0.16000 0.16000 Eigenvalues --- 0.19920 0.37565 0.44051 0.44553 0.44553 Eigenvalues --- 0.463381000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.64889871D-06 EMin= 1.57152567D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00424758 RMS(Int)= 0.00002122 Iteration 2 RMS(Cart)= 0.00001907 RMS(Int)= 0.00000726 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000726 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91452 0.00021 0.00000 0.00007 0.00007 1.91459 R2 2.71140 0.00081 0.00000 0.00022 0.00022 2.71161 R3 1.92004 0.00025 0.00000 0.00032 0.00032 1.92036 R4 1.91452 0.00021 0.00000 0.00007 0.00007 1.91459 R5 1.92004 0.00025 0.00000 0.00032 0.00032 1.92036 A1 1.87957 0.00009 0.00000 0.00239 0.00238 1.88195 A2 1.88813 -0.00014 0.00000 0.00417 0.00416 1.89228 A3 1.95907 0.00007 0.00000 0.00228 0.00228 1.96134 A4 1.87958 0.00009 0.00000 0.00239 0.00238 1.88195 A5 1.95907 0.00007 0.00000 0.00228 0.00228 1.96135 A6 1.88812 -0.00014 0.00000 0.00417 0.00416 1.89228 D1 2.56563 0.00040 0.00000 0.00000 -0.00000 2.56563 D2 -1.64115 0.00033 0.00000 0.00803 0.00803 -1.63312 D3 -1.64115 0.00033 0.00000 0.00803 0.00803 -1.63312 D4 0.43525 0.00027 0.00000 0.01605 0.01606 0.45131 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.007315 0.001800 NO RMS Displacement 0.004254 0.001200 NO Predicted change in Energy=-4.837643D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026950 -1.003229 0.273183 2 7 0 0.134206 -0.056792 0.596865 3 7 0 1.520439 0.056791 0.949662 4 1 0 1.816723 1.003228 0.742401 5 1 0 -0.481549 0.122176 1.385218 6 1 0 1.684420 -0.122175 1.936458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013156 0.000000 3 N 1.993910 1.434924 0.000000 4 H 2.764990 1.993913 1.013156 0.000000 5 H 1.646153 1.016210 2.049863 2.543919 0.000000 6 H 2.543919 2.049864 1.016211 1.646150 2.248331 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.1552673 24.2784111 24.1648135 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4883987322 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.23D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000223 -0.002405 0.000882 Rot= 1.000000 0.000158 -0.000000 -0.000621 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912789804 A.U. after 8 cycles NFock= 8 Conv=0.87D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000143866 -0.000189364 0.000628638 2 7 0.000135515 0.000277070 -0.000632629 3 7 0.000183382 -0.000276993 -0.000620549 4 1 -0.000174281 0.000189580 0.000621207 5 1 0.000001545 -0.000003241 0.000002251 6 1 -0.000002295 0.000002949 0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632629 RMS 0.000324446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736050 RMS 0.000245472 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 148 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.75D-06 DEPred=-4.84D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 8.4853D-01 6.3170D-02 Trust test= 9.82D-01 RLast= 2.11D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45218 R2 0.00514 0.30818 R3 0.00119 0.00512 0.44252 R4 0.00666 0.00515 0.00119 0.45218 R5 0.00119 0.00512 -0.00301 0.00119 0.44251 A1 -0.00727 0.04164 -0.00272 -0.00727 -0.00272 A2 0.00367 -0.02743 0.01022 0.00368 0.01023 A3 0.00945 0.05656 0.00861 0.00945 0.00862 A4 -0.00727 0.04164 -0.00272 -0.00727 -0.00272 A5 0.00945 0.05656 0.00862 0.00946 0.00862 A6 0.00367 -0.02743 0.01023 0.00368 0.01023 D1 -0.01030 -0.03749 0.00007 -0.01030 0.00007 D2 -0.00055 -0.00195 0.00006 -0.00055 0.00006 D3 -0.00055 -0.00195 0.00007 -0.00055 0.00007 D4 0.00920 0.03360 0.00007 0.00920 0.00006 A1 A2 A3 A4 A5 A1 0.16338 A2 -0.01848 0.12707 A3 -0.01699 -0.04149 0.16681 A4 0.00338 -0.01848 -0.01699 0.16338 A5 -0.01699 -0.04150 0.00682 -0.01699 0.16682 A6 -0.01847 -0.03294 -0.04150 -0.01847 -0.04150 D1 0.00753 -0.00834 -0.01063 0.00753 -0.01063 D2 0.00335 -0.00327 0.00055 0.00335 0.00055 D3 0.00336 -0.00327 0.00055 0.00336 0.00055 D4 -0.00082 0.00180 0.01173 -0.00082 0.01173 A6 D1 D2 D3 D4 A6 0.12706 D1 -0.00834 0.01816 D2 -0.00327 0.00027 0.00282 D3 -0.00327 0.00027 0.00052 0.00282 D4 0.00180 -0.01533 0.00078 0.00078 0.01919 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01601 0.04979 0.13821 0.16000 0.16000 Eigenvalues --- 0.19907 0.37522 0.44033 0.44553 0.44553 Eigenvalues --- 0.463211000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60147863D-02 Quartic linear search produced a step of -0.01424. Iteration 1 RMS(Cart)= 0.00008580 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91459 -0.00000 -0.00000 0.00001 0.00001 1.91459 R2 2.71161 0.00000 -0.00000 0.00006 0.00006 2.71167 R3 1.92036 0.00000 -0.00000 0.00001 0.00001 1.92036 R4 1.91459 -0.00000 -0.00000 0.00001 0.00001 1.91459 R5 1.92036 0.00000 -0.00000 0.00001 0.00001 1.92036 A1 1.88195 -0.00012 -0.00003 -0.00001 -0.00005 1.88191 A2 1.89228 -0.00023 -0.00006 -0.00001 -0.00007 1.89221 A3 1.96134 -0.00011 -0.00003 -0.00003 -0.00006 1.96128 A4 1.88195 -0.00012 -0.00003 -0.00001 -0.00005 1.88191 A5 1.96135 -0.00011 -0.00003 -0.00003 -0.00006 1.96128 A6 1.89228 -0.00023 -0.00006 -0.00001 -0.00007 1.89221 D1 2.56563 0.00074 0.00000 0.00000 0.00000 2.56563 D2 -1.63312 0.00030 -0.00011 -0.00004 -0.00016 -1.63328 D3 -1.63312 0.00030 -0.00011 -0.00004 -0.00016 -1.63328 D4 0.45131 -0.00013 -0.00023 -0.00008 -0.00031 0.45099 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-2.748023D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0132 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4349 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0162 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0132 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0162 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.8279 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 108.4199 -DE/DX = -0.0002 ! ! A3 A(3,2,5) 112.3767 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 107.828 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 112.3769 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 108.4196 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 146.9999 -DE/DX = 0.0007 ! ! D2 D(1,2,3,6) -93.5711 -DE/DX = 0.0003 ! ! D3 D(5,2,3,4) -93.5709 -DE/DX = 0.0003 ! ! D4 D(5,2,3,6) 25.8581 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00289184 RMS(Int)= 0.00285501 Iteration 2 RMS(Cart)= 0.00001121 RMS(Int)= 0.00285498 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00285498 Iteration 1 RMS(Cart)= 0.00116003 RMS(Int)= 0.00114773 Iteration 2 RMS(Cart)= 0.00046626 RMS(Int)= 0.00127847 Iteration 3 RMS(Cart)= 0.00018766 RMS(Int)= 0.00139313 Iteration 4 RMS(Cart)= 0.00007557 RMS(Int)= 0.00144676 Iteration 5 RMS(Cart)= 0.00003044 RMS(Int)= 0.00146941 Iteration 6 RMS(Cart)= 0.00001226 RMS(Int)= 0.00147870 Iteration 7 RMS(Cart)= 0.00000494 RMS(Int)= 0.00148246 Iteration 8 RMS(Cart)= 0.00000199 RMS(Int)= 0.00148398 Iteration 9 RMS(Cart)= 0.00000080 RMS(Int)= 0.00148460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026959 -1.004493 0.278104 2 7 0 0.134848 -0.055490 0.593871 3 7 0 1.521307 0.055490 0.946726 4 1 0 1.814379 1.004492 0.746728 5 1 0 -0.478388 0.123186 1.384255 6 1 0 1.682103 -0.123185 1.934101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013161 0.000000 3 N 1.991919 1.434953 0.000000 4 H 2.765167 1.991922 1.013161 0.000000 5 H 1.642869 1.016214 2.048119 2.537700 0.000000 6 H 2.537700 2.048121 1.016214 1.642866 2.242933 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.9534173 24.2913990 24.1949860 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4976173325 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000951 0.001557 -0.003735 Rot= 1.000000 -0.000102 -0.000000 0.000402 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912803245 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000174029 -0.000252695 0.000173062 2 7 -0.000376871 -0.000321887 -0.000459396 3 7 0.000550653 0.000321934 -0.000223514 4 1 0.000069915 0.000252932 0.000235497 5 1 -0.000214924 0.000305505 0.000091446 6 1 0.000145255 -0.000305790 0.000182907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550653 RMS 0.000284592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000808601 RMS 0.000281206 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 149 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45218 R2 0.00514 0.30818 R3 0.00119 0.00512 0.44252 R4 0.00666 0.00515 0.00119 0.45218 R5 0.00119 0.00512 -0.00301 0.00119 0.44251 A1 -0.00727 0.04164 -0.00272 -0.00727 -0.00272 A2 0.00367 -0.02743 0.01022 0.00368 0.01023 A3 0.00945 0.05656 0.00861 0.00945 0.00862 A4 -0.00727 0.04164 -0.00272 -0.00727 -0.00272 A5 0.00945 0.05656 0.00862 0.00946 0.00862 A6 0.00367 -0.02743 0.01023 0.00368 0.01023 D1 -0.01030 -0.03749 0.00007 -0.01030 0.00007 D2 -0.00055 -0.00195 0.00006 -0.00055 0.00006 D3 -0.00055 -0.00195 0.00007 -0.00055 0.00007 D4 0.00920 0.03360 0.00007 0.00920 0.00006 A1 A2 A3 A4 A5 A1 0.16338 A2 -0.01848 0.12707 A3 -0.01699 -0.04149 0.16681 A4 0.00338 -0.01848 -0.01699 0.16338 A5 -0.01699 -0.04150 0.00682 -0.01699 0.16682 A6 -0.01847 -0.03294 -0.04150 -0.01847 -0.04150 D1 0.00753 -0.00834 -0.01063 0.00753 -0.01063 D2 0.00335 -0.00327 0.00055 0.00335 0.00055 D3 0.00336 -0.00327 0.00055 0.00336 0.00055 D4 -0.00082 0.00180 0.01173 -0.00082 0.01173 A6 D1 D2 D3 D4 A6 0.12706 D1 -0.00834 0.01816 D2 -0.00327 0.00027 0.00282 D3 -0.00327 0.00027 0.00052 0.00282 D4 0.00180 -0.01533 0.00078 0.00078 0.01919 ITU= 0 Eigenvalues --- 0.01606 0.05051 0.13810 0.16000 0.16000 Eigenvalues --- 0.19900 0.37523 0.44033 0.44553 0.44553 Eigenvalues --- 0.463221000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.66887152D-06 EMin= 1.60568537D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00420484 RMS(Int)= 0.00002073 Iteration 2 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000705 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91460 0.00021 0.00000 0.00007 0.00007 1.91467 R2 2.71167 0.00081 0.00000 0.00026 0.00026 2.71193 R3 1.92037 0.00025 0.00000 0.00032 0.00032 1.92068 R4 1.91460 0.00021 0.00000 0.00007 0.00007 1.91467 R5 1.92037 0.00025 0.00000 0.00032 0.00032 1.92068 A1 1.87904 0.00013 0.00000 0.00236 0.00235 1.88139 A2 1.88675 -0.00007 0.00000 0.00415 0.00413 1.89088 A3 1.95865 0.00010 0.00000 0.00224 0.00223 1.96088 A4 1.87905 0.00013 0.00000 0.00236 0.00235 1.88139 A5 1.95865 0.00010 0.00000 0.00224 0.00223 1.96088 A6 1.88674 -0.00007 0.00000 0.00415 0.00413 1.89088 D1 2.58309 0.00019 0.00000 0.00000 -0.00000 2.58309 D2 -1.62599 0.00025 0.00000 0.00793 0.00794 -1.61805 D3 -1.62598 0.00025 0.00000 0.00793 0.00794 -1.61804 D4 0.44813 0.00031 0.00000 0.01587 0.01588 0.46401 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.007221 0.001800 NO RMS Displacement 0.004211 0.001200 NO Predicted change in Energy=-4.843577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026803 -1.006650 0.279091 2 7 0 0.134753 -0.057478 0.594598 3 7 0 1.521042 0.057478 0.947409 4 1 0 1.813769 1.006649 0.747520 5 1 0 -0.481015 0.127007 1.381889 6 1 0 1.685542 -0.127006 1.933279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013199 0.000000 3 N 1.993700 1.435092 0.000000 4 H 2.767762 1.993702 1.013199 0.000000 5 H 1.645494 1.016382 2.049840 2.538155 0.000000 6 H 2.538156 2.049841 1.016383 1.645491 2.250006 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.0604270 24.2610509 24.1818045 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4860114981 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.23D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000225 -0.002369 0.000889 Rot= 1.000000 0.000156 -0.000000 -0.000612 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912808003 A.U. after 8 cycles NFock= 8 Conv=0.88D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000102163 -0.000130010 0.000446884 2 7 0.000095393 0.000192227 -0.000450501 3 7 0.000131558 -0.000192132 -0.000441416 4 1 -0.000124052 0.000130254 0.000441656 5 1 0.000001751 -0.000003310 0.000002355 6 1 -0.000002487 0.000002971 0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450501 RMS 0.000230045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522180 RMS 0.000174223 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 149 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.76D-06 DEPred=-4.84D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 8.4853D-01 6.2461D-02 Trust test= 9.82D-01 RLast= 2.08D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45215 R2 0.00494 0.30711 R3 0.00114 0.00481 0.44243 R4 0.00663 0.00495 0.00113 0.45215 R5 0.00114 0.00481 -0.00310 0.00113 0.44242 A1 -0.00726 0.04156 -0.00274 -0.00727 -0.00274 A2 0.00366 -0.02753 0.01020 0.00366 0.01020 A3 0.00950 0.05669 0.00866 0.00951 0.00867 A4 -0.00726 0.04156 -0.00273 -0.00727 -0.00274 A5 0.00951 0.05670 0.00866 0.00951 0.00867 A6 0.00366 -0.02752 0.01020 0.00366 0.01021 D1 -0.01025 -0.03720 0.00015 -0.01025 0.00015 D2 -0.00051 -0.00183 0.00010 -0.00051 0.00010 D3 -0.00051 -0.00183 0.00011 -0.00051 0.00011 D4 0.00923 0.03355 0.00006 0.00923 0.00006 A1 A2 A3 A4 A5 A1 0.16341 A2 -0.01848 0.12706 A3 -0.01691 -0.04147 0.16693 A4 0.00341 -0.01848 -0.01691 0.16341 A5 -0.01691 -0.04147 0.00693 -0.01691 0.16694 A6 -0.01847 -0.03294 -0.04147 -0.01847 -0.04148 D1 0.00752 -0.00832 -0.01072 0.00752 -0.01072 D2 0.00339 -0.00326 0.00059 0.00339 0.00059 D3 0.00340 -0.00326 0.00059 0.00340 0.00059 D4 -0.00074 0.00180 0.01190 -0.00073 0.01191 A6 D1 D2 D3 D4 A6 0.12705 D1 -0.00832 0.01811 D2 -0.00326 0.00021 0.00283 D3 -0.00326 0.00021 0.00053 0.00283 D4 0.00181 -0.01538 0.00086 0.00086 0.01940 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01635 0.04994 0.13799 0.16000 0.16000 Eigenvalues --- 0.19886 0.37480 0.44017 0.44553 0.44553 Eigenvalues --- 0.463061000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.63547466D-02 Quartic linear search produced a step of -0.01418. Iteration 1 RMS(Cart)= 0.00008519 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91467 -0.00000 -0.00000 0.00001 0.00001 1.91467 R2 2.71193 0.00000 -0.00000 0.00006 0.00006 2.71199 R3 1.92068 0.00000 -0.00000 0.00001 0.00000 1.92069 R4 1.91467 -0.00000 -0.00000 0.00001 0.00001 1.91467 R5 1.92068 0.00000 -0.00000 0.00001 0.00000 1.92069 A1 1.88139 -0.00009 -0.00003 -0.00001 -0.00005 1.88135 A2 1.89088 -0.00016 -0.00006 -0.00001 -0.00007 1.89081 A3 1.96088 -0.00008 -0.00003 -0.00003 -0.00006 1.96082 A4 1.88139 -0.00009 -0.00003 -0.00001 -0.00005 1.88135 A5 1.96088 -0.00008 -0.00003 -0.00003 -0.00006 1.96082 A6 1.89088 -0.00016 -0.00006 -0.00001 -0.00007 1.89081 D1 2.58309 0.00052 0.00000 0.00000 0.00000 2.58309 D2 -1.61805 0.00022 -0.00011 -0.00004 -0.00015 -1.61820 D3 -1.61804 0.00022 -0.00011 -0.00004 -0.00015 -1.61820 D4 0.46401 -0.00009 -0.00023 -0.00009 -0.00031 0.46370 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000144 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-2.359288D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0132 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4351 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0164 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0132 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0164 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.7958 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 108.3396 -DE/DX = -0.0002 ! ! A3 A(3,2,5) 112.3503 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 107.796 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 112.3504 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 108.3392 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 147.9999 -DE/DX = 0.0005 ! ! D2 D(1,2,3,6) -92.7073 -DE/DX = 0.0002 ! ! D3 D(5,2,3,4) -92.7071 -DE/DX = 0.0002 ! ! D4 D(5,2,3,6) 26.5857 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00289401 RMS(Int)= 0.00285670 Iteration 2 RMS(Cart)= 0.00001124 RMS(Int)= 0.00285667 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00285667 Iteration 1 RMS(Cart)= 0.00116228 RMS(Int)= 0.00114977 Iteration 2 RMS(Cart)= 0.00046771 RMS(Int)= 0.00128079 Iteration 3 RMS(Cart)= 0.00018847 RMS(Int)= 0.00139584 Iteration 4 RMS(Cart)= 0.00007598 RMS(Int)= 0.00144973 Iteration 5 RMS(Cart)= 0.00003064 RMS(Int)= 0.00147252 Iteration 6 RMS(Cart)= 0.00001236 RMS(Int)= 0.00148187 Iteration 7 RMS(Cart)= 0.00000498 RMS(Int)= 0.00148567 Iteration 8 RMS(Cart)= 0.00000201 RMS(Int)= 0.00148720 Iteration 9 RMS(Cart)= 0.00000081 RMS(Int)= 0.00148782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026795 -1.007872 0.284036 2 7 0 0.135397 -0.056197 0.591593 3 7 0 1.521913 0.056196 0.944462 4 1 0 1.811399 1.007871 0.751860 5 1 0 -0.477848 0.128002 1.380921 6 1 0 1.683223 -0.128001 1.930915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013204 0.000000 3 N 1.991708 1.435122 0.000000 4 H 2.767858 1.991710 1.013204 0.000000 5 H 1.642199 1.016385 2.048096 2.531905 0.000000 6 H 2.531906 2.048098 1.016385 1.642196 2.244607 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.8586159 24.2742816 24.2117939 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4952449052 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000955 0.001532 -0.003750 Rot= 1.000000 -0.000101 -0.000000 0.000396 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912815215 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000132413 -0.000199851 -0.000009060 2 7 -0.000419064 -0.000404555 -0.000274741 3 7 0.000499430 0.000404616 -0.000041159 4 1 0.000120408 0.000200120 0.000055642 5 1 -0.000214508 0.000309390 0.000088897 6 1 0.000146148 -0.000309718 0.000180420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499430 RMS 0.000262919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810995 RMS 0.000275255 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 150 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45215 R2 0.00494 0.30711 R3 0.00114 0.00481 0.44243 R4 0.00663 0.00495 0.00113 0.45215 R5 0.00114 0.00481 -0.00310 0.00113 0.44242 A1 -0.00726 0.04156 -0.00274 -0.00727 -0.00274 A2 0.00366 -0.02753 0.01020 0.00366 0.01020 A3 0.00950 0.05669 0.00866 0.00951 0.00867 A4 -0.00726 0.04156 -0.00273 -0.00727 -0.00274 A5 0.00951 0.05670 0.00866 0.00951 0.00867 A6 0.00366 -0.02752 0.01020 0.00366 0.01021 D1 -0.01025 -0.03720 0.00015 -0.01025 0.00015 D2 -0.00051 -0.00183 0.00010 -0.00051 0.00010 D3 -0.00051 -0.00183 0.00011 -0.00051 0.00011 D4 0.00923 0.03355 0.00006 0.00923 0.00006 A1 A2 A3 A4 A5 A1 0.16341 A2 -0.01848 0.12706 A3 -0.01691 -0.04147 0.16693 A4 0.00341 -0.01848 -0.01691 0.16341 A5 -0.01691 -0.04147 0.00693 -0.01691 0.16694 A6 -0.01847 -0.03294 -0.04147 -0.01847 -0.04148 D1 0.00752 -0.00832 -0.01072 0.00752 -0.01072 D2 0.00339 -0.00326 0.00059 0.00339 0.00059 D3 0.00340 -0.00326 0.00059 0.00340 0.00059 D4 -0.00074 0.00180 0.01190 -0.00073 0.01191 A6 D1 D2 D3 D4 A6 0.12705 D1 -0.00832 0.01811 D2 -0.00326 0.00021 0.00283 D3 -0.00326 0.00021 0.00053 0.00283 D4 0.00181 -0.01538 0.00086 0.00086 0.01940 ITU= 0 Eigenvalues --- 0.01640 0.05066 0.13787 0.16000 0.16000 Eigenvalues --- 0.19880 0.37480 0.44017 0.44553 0.44553 Eigenvalues --- 0.463071000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.69865071D-06 EMin= 1.63975172D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00416644 RMS(Int)= 0.00002028 Iteration 2 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91468 0.00021 0.00000 0.00008 0.00008 1.91475 R2 2.71199 0.00081 0.00000 0.00030 0.00030 2.71229 R3 1.92069 0.00025 0.00000 0.00032 0.00032 1.92101 R4 1.91468 0.00021 0.00000 0.00008 0.00008 1.91475 R5 1.92069 0.00025 0.00000 0.00032 0.00032 1.92101 A1 1.87848 0.00016 0.00000 0.00233 0.00232 1.88081 A2 1.88533 0.00000 0.00000 0.00413 0.00411 1.88945 A3 1.95819 0.00014 0.00000 0.00220 0.00219 1.96038 A4 1.87849 0.00016 0.00000 0.00233 0.00232 1.88081 A5 1.95819 0.00014 0.00000 0.00220 0.00219 1.96038 A6 1.88533 0.00000 0.00000 0.00413 0.00411 1.88944 D1 2.60054 -0.00002 0.00000 0.00000 -0.00000 2.60054 D2 -1.61090 0.00016 0.00000 0.00785 0.00785 -1.60305 D3 -1.61090 0.00016 0.00000 0.00785 0.00785 -1.60304 D4 0.46085 0.00034 0.00000 0.01570 0.01571 0.47655 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.007134 0.001800 NO RMS Displacement 0.004173 0.001200 NO Predicted change in Energy=-4.854604D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026653 -1.010001 0.285016 2 7 0 0.135290 -0.058160 0.592323 3 7 0 1.521659 0.058159 0.945154 4 1 0 1.810805 1.010000 0.752653 5 1 0 -0.480457 0.131777 1.378556 6 1 0 1.686645 -0.131776 1.930085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013244 0.000000 3 N 1.993494 1.435283 0.000000 4 H 2.770441 1.993496 1.013244 0.000000 5 H 1.644818 1.016555 2.049811 2.532373 0.000000 6 H 2.532375 2.049812 1.016555 1.644814 2.251661 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.9624644 24.2435005 24.1982163 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4833338718 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.22D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000227 -0.002337 0.000896 Rot= 1.000000 0.000154 -0.000000 -0.000604 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912819986 A.U. after 8 cycles NFock= 8 Conv=0.90D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000060144 -0.000074015 0.000264513 2 7 0.000054893 0.000112242 -0.000267763 3 7 0.000079777 -0.000112134 -0.000261564 4 1 -0.000073798 0.000074272 0.000261388 5 1 0.000001947 -0.000003367 0.000002456 6 1 -0.000002674 0.000003002 0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267763 RMS 0.000136025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308866 RMS 0.000103112 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 150 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.77D-06 DEPred=-4.85D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 8.4853D-01 6.1821D-02 Trust test= 9.83D-01 RLast= 2.06D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45212 R2 0.00475 0.30604 R3 0.00109 0.00451 0.44235 R4 0.00660 0.00475 0.00108 0.45212 R5 0.00108 0.00451 -0.00318 0.00108 0.44234 A1 -0.00726 0.04149 -0.00275 -0.00727 -0.00275 A2 0.00364 -0.02762 0.01017 0.00365 0.01018 A3 0.00956 0.05683 0.00871 0.00956 0.00872 A4 -0.00726 0.04149 -0.00275 -0.00726 -0.00275 A5 0.00956 0.05683 0.00872 0.00957 0.00872 A6 0.00364 -0.02762 0.01018 0.00365 0.01018 D1 -0.01022 -0.03693 0.00022 -0.01022 0.00022 D2 -0.00048 -0.00172 0.00014 -0.00048 0.00014 D3 -0.00048 -0.00171 0.00014 -0.00048 0.00014 D4 0.00926 0.03350 0.00007 0.00926 0.00006 A1 A2 A3 A4 A5 A1 0.16345 A2 -0.01848 0.12705 A3 -0.01682 -0.04144 0.16705 A4 0.00345 -0.01848 -0.01682 0.16345 A5 -0.01683 -0.04145 0.00705 -0.01683 0.16706 A6 -0.01847 -0.03295 -0.04145 -0.01847 -0.04145 D1 0.00751 -0.00830 -0.01081 0.00751 -0.01082 D2 0.00343 -0.00324 0.00063 0.00343 0.00063 D3 0.00344 -0.00324 0.00063 0.00344 0.00063 D4 -0.00065 0.00182 0.01208 -0.00064 0.01208 A6 D1 D2 D3 D4 A6 0.12705 D1 -0.00830 0.01806 D2 -0.00324 0.00016 0.00284 D3 -0.00324 0.00016 0.00054 0.00285 D4 0.00182 -0.01545 0.00093 0.00093 0.01961 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01669 0.05010 0.13775 0.16000 0.16000 Eigenvalues --- 0.19866 0.37437 0.44002 0.44553 0.44553 Eigenvalues --- 0.462931000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.66935039D-02 Quartic linear search produced a step of -0.01410. Iteration 1 RMS(Cart)= 0.00008461 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91475 -0.00000 -0.00000 0.00001 0.00001 1.91476 R2 2.71229 0.00000 -0.00000 0.00006 0.00006 2.71235 R3 1.92101 0.00000 -0.00000 0.00001 0.00000 1.92101 R4 1.91475 -0.00000 -0.00000 0.00001 0.00001 1.91476 R5 1.92101 0.00000 -0.00000 0.00001 0.00000 1.92102 A1 1.88081 -0.00005 -0.00003 -0.00001 -0.00005 1.88076 A2 1.88945 -0.00010 -0.00006 -0.00001 -0.00007 1.88938 A3 1.96038 -0.00005 -0.00003 -0.00003 -0.00007 1.96032 A4 1.88081 -0.00005 -0.00003 -0.00001 -0.00005 1.88076 A5 1.96038 -0.00005 -0.00003 -0.00003 -0.00007 1.96032 A6 1.88944 -0.00010 -0.00006 -0.00001 -0.00007 1.88937 D1 2.60054 0.00031 0.00000 0.00000 0.00000 2.60054 D2 -1.60305 0.00013 -0.00011 -0.00004 -0.00015 -1.60320 D3 -1.60304 0.00013 -0.00011 -0.00004 -0.00015 -1.60320 D4 0.47655 -0.00006 -0.00022 -0.00009 -0.00031 0.47625 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000141 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-1.988045D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0132 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4353 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0166 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0132 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0166 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.7623 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 108.2573 -DE/DX = -0.0001 ! ! A3 A(3,2,5) 112.3216 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 107.7624 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 112.3217 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 108.257 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 148.9999 -DE/DX = 0.0003 ! ! D2 D(1,2,3,6) -91.8479 -DE/DX = 0.0001 ! ! D3 D(5,2,3,4) -91.8476 -DE/DX = 0.0001 ! ! D4 D(5,2,3,6) 27.3045 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00289607 RMS(Int)= 0.00285846 Iteration 2 RMS(Cart)= 0.00001128 RMS(Int)= 0.00285844 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00285844 Iteration 1 RMS(Cart)= 0.00116453 RMS(Int)= 0.00115189 Iteration 2 RMS(Cart)= 0.00046919 RMS(Int)= 0.00128321 Iteration 3 RMS(Cart)= 0.00018929 RMS(Int)= 0.00139867 Iteration 4 RMS(Cart)= 0.00007641 RMS(Int)= 0.00145283 Iteration 5 RMS(Cart)= 0.00003085 RMS(Int)= 0.00147576 Iteration 6 RMS(Cart)= 0.00001246 RMS(Int)= 0.00148518 Iteration 7 RMS(Cart)= 0.00000503 RMS(Int)= 0.00148901 Iteration 8 RMS(Cart)= 0.00000203 RMS(Int)= 0.00149056 Iteration 9 RMS(Cart)= 0.00000082 RMS(Int)= 0.00149119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026630 -1.011180 0.289983 2 7 0 0.135937 -0.056900 0.589307 3 7 0 1.522532 0.056899 0.942196 4 1 0 1.808410 1.011180 0.757005 5 1 0 -0.477284 0.132758 1.377582 6 1 0 1.684324 -0.132757 1.927713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013249 0.000000 3 N 1.991501 1.435314 0.000000 4 H 2.770455 1.991502 1.013250 0.000000 5 H 1.641510 1.016557 2.048068 2.526092 0.000000 6 H 2.526093 2.048069 1.016558 1.641507 2.246262 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.7607415 24.2569748 24.2280177 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4925822606 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000958 0.001506 -0.003763 Rot= 1.000000 -0.000099 -0.000000 0.000389 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912820975 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000090512 -0.000150379 -0.000191809 2 7 -0.000461498 -0.000482502 -0.000089380 3 7 0.000448075 0.000482574 0.000141941 4 1 0.000170964 0.000150659 -0.000124930 5 1 -0.000214077 0.000313347 0.000086293 6 1 0.000147047 -0.000313699 0.000177884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482574 RMS 0.000273439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000813263 RMS 0.000287453 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 151 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45212 R2 0.00475 0.30604 R3 0.00109 0.00451 0.44235 R4 0.00660 0.00475 0.00108 0.45212 R5 0.00108 0.00451 -0.00318 0.00108 0.44234 A1 -0.00726 0.04149 -0.00275 -0.00727 -0.00275 A2 0.00364 -0.02762 0.01017 0.00365 0.01018 A3 0.00956 0.05683 0.00871 0.00956 0.00872 A4 -0.00726 0.04149 -0.00275 -0.00726 -0.00275 A5 0.00956 0.05683 0.00872 0.00957 0.00872 A6 0.00364 -0.02762 0.01018 0.00365 0.01018 D1 -0.01022 -0.03693 0.00022 -0.01022 0.00022 D2 -0.00048 -0.00172 0.00014 -0.00048 0.00014 D3 -0.00048 -0.00171 0.00014 -0.00048 0.00014 D4 0.00926 0.03350 0.00007 0.00926 0.00006 A1 A2 A3 A4 A5 A1 0.16345 A2 -0.01848 0.12705 A3 -0.01682 -0.04144 0.16705 A4 0.00345 -0.01848 -0.01682 0.16345 A5 -0.01683 -0.04145 0.00705 -0.01683 0.16706 A6 -0.01847 -0.03295 -0.04145 -0.01847 -0.04145 D1 0.00751 -0.00830 -0.01081 0.00751 -0.01082 D2 0.00343 -0.00324 0.00063 0.00343 0.00063 D3 0.00344 -0.00324 0.00063 0.00344 0.00063 D4 -0.00065 0.00182 0.01208 -0.00064 0.01208 A6 D1 D2 D3 D4 A6 0.12705 D1 -0.00830 0.01806 D2 -0.00324 0.00016 0.00284 D3 -0.00324 0.00016 0.00054 0.00285 D4 0.00182 -0.01545 0.00093 0.00093 0.01961 ITU= 0 Eigenvalues --- 0.01674 0.05081 0.13764 0.16000 0.16000 Eigenvalues --- 0.19860 0.37438 0.44003 0.44553 0.44553 Eigenvalues --- 0.462941000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.73736358D-06 EMin= 1.67369976D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00413198 RMS(Int)= 0.00001988 Iteration 2 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000668 Iteration 1 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91476 0.00021 0.00000 0.00008 0.00008 1.91484 R2 2.71235 0.00081 0.00000 0.00035 0.00035 2.71270 R3 1.92102 0.00025 0.00000 0.00032 0.00032 1.92134 R4 1.91476 0.00021 0.00000 0.00008 0.00008 1.91484 R5 1.92102 0.00025 0.00000 0.00032 0.00032 1.92134 A1 1.87790 0.00020 0.00000 0.00231 0.00230 1.88020 A2 1.88388 0.00007 0.00000 0.00411 0.00410 1.88798 A3 1.95769 0.00017 0.00000 0.00216 0.00215 1.95984 A4 1.87790 0.00020 0.00000 0.00231 0.00230 1.88020 A5 1.95769 0.00017 0.00000 0.00216 0.00215 1.95984 A6 1.88388 0.00007 0.00000 0.00411 0.00410 1.88798 D1 2.61799 -0.00024 0.00000 0.00000 0.00000 2.61799 D2 -1.59590 0.00007 0.00000 0.00777 0.00778 -1.58812 D3 -1.59589 0.00007 0.00000 0.00777 0.00778 -1.58811 D4 0.47341 0.00038 0.00000 0.01555 0.01556 0.48896 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.007055 0.001800 NO RMS Displacement 0.004138 0.001200 NO Predicted change in Energy=-4.870261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026502 -1.013284 0.290958 2 7 0 0.135818 -0.058840 0.590040 3 7 0 1.522286 0.058839 0.942897 4 1 0 1.807831 1.013283 0.757800 5 1 0 -0.479876 0.136491 1.375216 6 1 0 1.687732 -0.136490 1.926874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013291 0.000000 3 N 1.993293 1.435497 0.000000 4 H 2.773029 1.993294 1.013292 0.000000 5 H 1.644125 1.016727 2.049777 2.526573 0.000000 6 H 2.526575 2.049778 1.016728 1.644121 2.253301 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.8616580 24.2257759 24.2140647 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4803813505 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.22D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000229 -0.002307 0.000905 Rot= 1.000000 0.000152 -0.000000 -0.000596 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912825763 A.U. after 8 cycles NFock= 8 Conv=0.90D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000017844 -0.000021430 0.000081740 2 7 0.000014042 0.000037185 -0.000084629 3 7 0.000028112 -0.000037072 -0.000081195 4 1 -0.000023587 0.000021683 0.000080604 5 1 0.000002133 -0.000003411 0.000002551 6 1 -0.000002857 0.000003045 0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084629 RMS 0.000042507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096317 RMS 0.000032248 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 151 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.79D-06 DEPred=-4.87D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 8.4853D-01 6.1242D-02 Trust test= 9.83D-01 RLast= 2.04D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45210 R2 0.00456 0.30498 R3 0.00104 0.00423 0.44227 R4 0.00657 0.00456 0.00103 0.45210 R5 0.00104 0.00422 -0.00326 0.00103 0.44227 A1 -0.00725 0.04142 -0.00276 -0.00726 -0.00276 A2 0.00363 -0.02771 0.01015 0.00363 0.01015 A3 0.00962 0.05697 0.00877 0.00962 0.00877 A4 -0.00725 0.04142 -0.00276 -0.00726 -0.00276 A5 0.00962 0.05697 0.00877 0.00962 0.00877 A6 0.00363 -0.02771 0.01016 0.00364 0.01016 D1 -0.01019 -0.03668 0.00028 -0.01019 0.00028 D2 -0.00045 -0.00161 0.00017 -0.00045 0.00017 D3 -0.00045 -0.00161 0.00018 -0.00045 0.00018 D4 0.00929 0.03345 0.00007 0.00929 0.00007 A1 A2 A3 A4 A5 A1 0.16349 A2 -0.01847 0.12705 A3 -0.01674 -0.04142 0.16716 A4 0.00349 -0.01848 -0.01674 0.16349 A5 -0.01674 -0.04142 0.00717 -0.01674 0.16717 A6 -0.01847 -0.03296 -0.04142 -0.01847 -0.04143 D1 0.00749 -0.00829 -0.01091 0.00749 -0.01091 D2 0.00346 -0.00323 0.00067 0.00346 0.00067 D3 0.00347 -0.00323 0.00067 0.00347 0.00067 D4 -0.00055 0.00183 0.01225 -0.00055 0.01226 A6 D1 D2 D3 D4 A6 0.12704 D1 -0.00829 0.01803 D2 -0.00323 0.00011 0.00285 D3 -0.00323 0.00011 0.00055 0.00286 D4 0.00183 -0.01551 0.00100 0.00100 0.01981 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01703 0.05026 0.13752 0.16000 0.16000 Eigenvalues --- 0.19846 0.37395 0.43989 0.44553 0.44553 Eigenvalues --- 0.462811000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.70308137D-02 Quartic linear search produced a step of -0.01402. Iteration 1 RMS(Cart)= 0.00008405 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91484 -0.00000 -0.00000 0.00001 0.00001 1.91485 R2 2.71270 0.00000 -0.00000 0.00006 0.00006 2.71276 R3 1.92134 -0.00000 -0.00000 0.00001 0.00000 1.92134 R4 1.91484 -0.00000 -0.00000 0.00001 0.00001 1.91485 R5 1.92134 -0.00000 -0.00000 0.00001 0.00000 1.92134 A1 1.88020 -0.00002 -0.00003 -0.00002 -0.00005 1.88015 A2 1.88798 -0.00003 -0.00006 -0.00001 -0.00007 1.88792 A3 1.95984 -0.00002 -0.00003 -0.00004 -0.00007 1.95978 A4 1.88020 -0.00002 -0.00003 -0.00002 -0.00005 1.88015 A5 1.95984 -0.00002 -0.00003 -0.00004 -0.00007 1.95978 A6 1.88798 -0.00003 -0.00006 -0.00001 -0.00007 1.88791 D1 2.61799 0.00010 -0.00000 0.00000 0.00000 2.61799 D2 -1.58812 0.00004 -0.00011 -0.00004 -0.00015 -1.58827 D3 -1.58811 0.00004 -0.00011 -0.00004 -0.00015 -1.58826 D4 0.48896 -0.00002 -0.00022 -0.00009 -0.00030 0.48866 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000138 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-1.631621D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0133 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4355 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0167 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0133 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0167 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.7274 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1734 -DE/DX = 0.0 ! ! A3 A(3,2,5) 112.2906 -DE/DX = 0.0 ! ! A4 A(2,3,4) 107.7275 -DE/DX = 0.0 ! ! A5 A(2,3,6) 112.2907 -DE/DX = 0.0 ! ! A6 A(4,3,6) 108.173 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 149.9999 -DE/DX = 0.0001 ! ! D2 D(1,2,3,6) -90.9925 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) -90.9921 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) 28.0156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00289802 RMS(Int)= 0.00286029 Iteration 2 RMS(Cart)= 0.00001131 RMS(Int)= 0.00286027 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00286027 Iteration 1 RMS(Cart)= 0.00116680 RMS(Int)= 0.00115410 Iteration 2 RMS(Cart)= 0.00047070 RMS(Int)= 0.00128572 Iteration 3 RMS(Cart)= 0.00019014 RMS(Int)= 0.00140161 Iteration 4 RMS(Cart)= 0.00007685 RMS(Int)= 0.00145605 Iteration 5 RMS(Cart)= 0.00003107 RMS(Int)= 0.00147912 Iteration 6 RMS(Cart)= 0.00001256 RMS(Int)= 0.00148862 Iteration 7 RMS(Cart)= 0.00000508 RMS(Int)= 0.00149248 Iteration 8 RMS(Cart)= 0.00000205 RMS(Int)= 0.00149405 Iteration 9 RMS(Cart)= 0.00000083 RMS(Int)= 0.00149469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026462 -1.014420 0.295949 2 7 0 0.136467 -0.057600 0.587014 3 7 0 1.523163 0.057599 0.939928 4 1 0 1.805410 1.014420 0.762164 5 1 0 -0.476698 0.137458 1.374237 6 1 0 1.685408 -0.137456 1.924494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013297 0.000000 3 N 1.991299 1.435529 0.000000 4 H 2.772960 1.991300 1.013297 0.000000 5 H 1.640805 1.016730 2.048034 2.520261 0.000000 6 H 2.520263 2.048035 1.016730 1.640801 2.247902 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.6600696 24.2436730 24.2394947 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4896448612 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000962 0.001481 -0.003777 Rot= 1.000000 -0.000097 -0.000000 0.000383 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912820538 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000048366 -0.000104327 -0.000374966 2 7 -0.000504142 -0.000555646 0.000096473 3 7 0.000396670 0.000555725 0.000325575 4 1 0.000221512 0.000104597 -0.000306007 5 1 -0.000213627 0.000317370 0.000083629 6 1 0.000147953 -0.000317719 0.000175295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555725 RMS 0.000312585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000815406 RMS 0.000315603 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 152 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45210 R2 0.00456 0.30498 R3 0.00104 0.00423 0.44227 R4 0.00657 0.00456 0.00103 0.45210 R5 0.00104 0.00422 -0.00326 0.00103 0.44227 A1 -0.00725 0.04142 -0.00276 -0.00726 -0.00276 A2 0.00363 -0.02771 0.01015 0.00363 0.01015 A3 0.00962 0.05697 0.00877 0.00962 0.00877 A4 -0.00725 0.04142 -0.00276 -0.00726 -0.00276 A5 0.00962 0.05697 0.00877 0.00962 0.00877 A6 0.00363 -0.02771 0.01016 0.00364 0.01016 D1 -0.01019 -0.03668 0.00028 -0.01019 0.00028 D2 -0.00045 -0.00161 0.00017 -0.00045 0.00017 D3 -0.00045 -0.00161 0.00018 -0.00045 0.00018 D4 0.00929 0.03345 0.00007 0.00929 0.00007 A1 A2 A3 A4 A5 A1 0.16349 A2 -0.01847 0.12705 A3 -0.01674 -0.04142 0.16716 A4 0.00349 -0.01848 -0.01674 0.16349 A5 -0.01674 -0.04142 0.00717 -0.01674 0.16717 A6 -0.01847 -0.03296 -0.04142 -0.01847 -0.04143 D1 0.00749 -0.00829 -0.01091 0.00749 -0.01091 D2 0.00346 -0.00323 0.00067 0.00346 0.00067 D3 0.00347 -0.00323 0.00067 0.00347 0.00067 D4 -0.00055 0.00183 0.01225 -0.00055 0.01226 A6 D1 D2 D3 D4 A6 0.12704 D1 -0.00829 0.01803 D2 -0.00323 0.00011 0.00285 D3 -0.00323 0.00011 0.00055 0.00286 D4 0.00183 -0.01551 0.00100 0.00100 0.01981 ITU= 0 Eigenvalues --- 0.01708 0.05098 0.13740 0.16000 0.16000 Eigenvalues --- 0.19840 0.37395 0.43989 0.44553 0.44553 Eigenvalues --- 0.462811000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.78425720D-06 EMin= 1.70750473D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00410114 RMS(Int)= 0.00001952 Iteration 2 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000652 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000652 Iteration 1 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91485 0.00021 0.00000 0.00008 0.00008 1.91494 R2 2.71276 0.00082 0.00000 0.00038 0.00038 2.71314 R3 1.92134 0.00025 0.00000 0.00032 0.00032 1.92166 R4 1.91485 0.00021 0.00000 0.00008 0.00008 1.91494 R5 1.92134 0.00025 0.00000 0.00032 0.00032 1.92166 A1 1.87729 0.00024 0.00000 0.00229 0.00228 1.87957 A2 1.88241 0.00014 0.00000 0.00410 0.00409 1.88649 A3 1.95715 0.00020 0.00000 0.00212 0.00211 1.95927 A4 1.87729 0.00024 0.00000 0.00229 0.00228 1.87957 A5 1.95716 0.00020 0.00000 0.00212 0.00211 1.95927 A6 1.88240 0.00014 0.00000 0.00410 0.00408 1.88648 D1 2.63545 -0.00045 0.00000 0.00000 0.00000 2.63545 D2 -1.58096 -0.00002 0.00000 0.00771 0.00771 -1.57325 D3 -1.58095 -0.00002 0.00000 0.00771 0.00771 -1.57324 D4 0.48583 0.00042 0.00000 0.01541 0.01542 0.50125 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.006982 0.001800 NO RMS Displacement 0.004107 0.001200 NO Predicted change in Energy=-4.890152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026347 -1.016500 0.296920 2 7 0 0.136336 -0.059520 0.587752 3 7 0 1.522925 0.059519 0.940639 4 1 0 1.804845 1.016499 0.762962 5 1 0 -0.479274 0.141152 1.371868 6 1 0 1.688804 -0.141151 1.923645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013341 0.000000 3 N 1.993096 1.435732 0.000000 4 H 2.775526 1.993097 1.013341 0.000000 5 H 1.643416 1.016900 2.049738 2.520754 0.000000 6 H 2.520757 2.049739 1.016900 1.643413 2.254931 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.7582676 24.2293639 24.2078918 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4771682036 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000231 -0.002279 0.000913 Rot= 1.000000 0.000150 -0.000000 -0.000589 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912825349 A.U. after 8 cycles NFock= 8 Conv=0.92D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000024700 0.000027706 -0.000101237 2 7 -0.000027128 -0.000032892 0.000098702 3 7 -0.000023366 0.000033001 0.000099500 4 1 0.000026519 -0.000027473 -0.000100505 5 1 0.000002312 -0.000003442 0.000002639 6 1 -0.000003037 0.000003100 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101237 RMS 0.000050731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115279 RMS 0.000038590 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 152 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.81D-06 DEPred=-4.89D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 8.4853D-01 6.0722D-02 Trust test= 9.84D-01 RLast= 2.02D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45207 R2 0.00438 0.30392 R3 0.00099 0.00395 0.44220 R4 0.00655 0.00438 0.00099 0.45207 R5 0.00099 0.00395 -0.00333 0.00099 0.44220 A1 -0.00725 0.04136 -0.00276 -0.00725 -0.00276 A2 0.00362 -0.02779 0.01013 0.00362 0.01013 A3 0.00967 0.05711 0.00882 0.00968 0.00883 A4 -0.00725 0.04136 -0.00276 -0.00725 -0.00276 A5 0.00968 0.05711 0.00883 0.00968 0.00883 A6 0.00362 -0.02779 0.01014 0.00362 0.01014 D1 -0.01016 -0.03644 0.00033 -0.01016 0.00033 D2 -0.00042 -0.00152 0.00021 -0.00042 0.00021 D3 -0.00042 -0.00152 0.00021 -0.00042 0.00021 D4 0.00932 0.03340 0.00008 0.00932 0.00008 A1 A2 A3 A4 A5 A1 0.16353 A2 -0.01847 0.12704 A3 -0.01665 -0.04139 0.16728 A4 0.00353 -0.01847 -0.01665 0.16353 A5 -0.01665 -0.04140 0.00728 -0.01665 0.16729 A6 -0.01846 -0.03296 -0.04140 -0.01846 -0.04140 D1 0.00746 -0.00828 -0.01101 0.00746 -0.01101 D2 0.00350 -0.00322 0.00071 0.00350 0.00071 D3 0.00351 -0.00322 0.00071 0.00351 0.00071 D4 -0.00046 0.00185 0.01243 -0.00046 0.01243 A6 D1 D2 D3 D4 A6 0.12703 D1 -0.00828 0.01801 D2 -0.00321 0.00006 0.00286 D3 -0.00322 0.00006 0.00056 0.00286 D4 0.00185 -0.01559 0.00107 0.00107 0.02002 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01737 0.05043 0.13727 0.16000 0.16000 Eigenvalues --- 0.19826 0.37353 0.43977 0.44553 0.44553 Eigenvalues --- 0.462701000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.73664401D-02 Quartic linear search produced a step of -0.01393. Iteration 1 RMS(Cart)= 0.00008352 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91494 -0.00000 -0.00000 0.00001 0.00001 1.91494 R2 2.71314 0.00000 -0.00001 0.00007 0.00006 2.71320 R3 1.92166 -0.00000 -0.00000 0.00001 0.00000 1.92167 R4 1.91494 -0.00000 -0.00000 0.00001 0.00001 1.91494 R5 1.92166 -0.00000 -0.00000 0.00001 0.00000 1.92167 A1 1.87957 0.00002 -0.00003 -0.00002 -0.00005 1.87952 A2 1.88649 0.00004 -0.00006 -0.00001 -0.00006 1.88643 A3 1.95927 0.00001 -0.00003 -0.00004 -0.00007 1.95920 A4 1.87957 0.00002 -0.00003 -0.00002 -0.00005 1.87952 A5 1.95927 0.00001 -0.00003 -0.00004 -0.00007 1.95920 A6 1.88648 0.00004 -0.00006 -0.00001 -0.00006 1.88642 D1 2.63545 -0.00012 -0.00000 0.00000 0.00000 2.63545 D2 -1.57325 -0.00005 -0.00011 -0.00004 -0.00015 -1.57340 D3 -1.57324 -0.00005 -0.00011 -0.00004 -0.00015 -1.57339 D4 0.50125 0.00001 -0.00021 -0.00009 -0.00030 0.50095 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000136 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-1.287758D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0133 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4357 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0169 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0133 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0169 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.6913 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.088 -DE/DX = 0.0 ! ! A3 A(3,2,5) 112.2577 -DE/DX = 0.0 ! ! A4 A(2,3,4) 107.6914 -DE/DX = 0.0 ! ! A5 A(2,3,6) 112.2578 -DE/DX = 0.0 ! ! A6 A(4,3,6) 108.0876 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 150.9999 -DE/DX = -0.0001 ! ! D2 D(1,2,3,6) -90.1404 -DE/DX = -0.0001 ! ! D3 D(5,2,3,4) -90.1401 -DE/DX = -0.0001 ! ! D4 D(5,2,3,6) 28.7196 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00289988 RMS(Int)= 0.00286217 Iteration 2 RMS(Cart)= 0.00001134 RMS(Int)= 0.00286215 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00286215 Iteration 1 RMS(Cart)= 0.00116908 RMS(Int)= 0.00115638 Iteration 2 RMS(Cart)= 0.00047224 RMS(Int)= 0.00128831 Iteration 3 RMS(Cart)= 0.00019101 RMS(Int)= 0.00140465 Iteration 4 RMS(Cart)= 0.00007730 RMS(Int)= 0.00145937 Iteration 5 RMS(Cart)= 0.00003129 RMS(Int)= 0.00148260 Iteration 6 RMS(Cart)= 0.00001267 RMS(Int)= 0.00149217 Iteration 7 RMS(Cart)= 0.00000513 RMS(Int)= 0.00149607 Iteration 8 RMS(Cart)= 0.00000208 RMS(Int)= 0.00149766 Iteration 9 RMS(Cart)= 0.00000084 RMS(Int)= 0.00149830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026291 -1.017593 0.301932 2 7 0 0.136989 -0.058300 0.584715 3 7 0 1.523804 0.058299 0.937659 4 1 0 1.802399 1.017593 0.767338 5 1 0 -0.476092 0.142105 1.370883 6 1 0 1.686479 -0.142103 1.921258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013346 0.000000 3 N 1.991101 1.435764 0.000000 4 H 2.775373 1.991102 1.013346 0.000000 5 H 1.640084 1.016902 2.047996 2.514412 0.000000 6 H 2.514415 2.047997 1.016903 1.640080 2.249533 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.5568574 24.2587741 24.2218560 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4864469281 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000965 0.001456 -0.003790 Rot= 1.000000 -0.000096 -0.000000 0.000376 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912813927 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006014 -0.000061733 -0.000558328 2 7 -0.000546965 -0.000623924 0.000282613 3 7 0.000345287 0.000624005 0.000509547 4 1 0.000271987 0.000061973 -0.000487388 5 1 -0.000213159 0.000321448 0.000080901 6 1 0.000148864 -0.000321768 0.000172654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624005 RMS 0.000371059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817427 RMS 0.000355801 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 153 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45207 R2 0.00438 0.30392 R3 0.00099 0.00395 0.44220 R4 0.00655 0.00438 0.00099 0.45207 R5 0.00099 0.00395 -0.00333 0.00099 0.44220 A1 -0.00725 0.04136 -0.00276 -0.00725 -0.00276 A2 0.00362 -0.02779 0.01013 0.00362 0.01013 A3 0.00967 0.05711 0.00882 0.00968 0.00883 A4 -0.00725 0.04136 -0.00276 -0.00725 -0.00276 A5 0.00968 0.05711 0.00883 0.00968 0.00883 A6 0.00362 -0.02779 0.01014 0.00362 0.01014 D1 -0.01016 -0.03644 0.00033 -0.01016 0.00033 D2 -0.00042 -0.00152 0.00021 -0.00042 0.00021 D3 -0.00042 -0.00152 0.00021 -0.00042 0.00021 D4 0.00932 0.03340 0.00008 0.00932 0.00008 A1 A2 A3 A4 A5 A1 0.16353 A2 -0.01847 0.12704 A3 -0.01665 -0.04139 0.16728 A4 0.00353 -0.01847 -0.01665 0.16353 A5 -0.01665 -0.04140 0.00728 -0.01665 0.16729 A6 -0.01846 -0.03296 -0.04140 -0.01846 -0.04140 D1 0.00746 -0.00828 -0.01101 0.00746 -0.01101 D2 0.00350 -0.00322 0.00071 0.00350 0.00071 D3 0.00351 -0.00322 0.00071 0.00351 0.00071 D4 -0.00046 0.00185 0.01243 -0.00046 0.01243 A6 D1 D2 D3 D4 A6 0.12703 D1 -0.00828 0.01801 D2 -0.00321 0.00006 0.00286 D3 -0.00322 0.00006 0.00056 0.00286 D4 0.00185 -0.01559 0.00107 0.00107 0.02002 ITU= 0 Eigenvalues --- 0.01741 0.05114 0.13715 0.16000 0.16000 Eigenvalues --- 0.19820 0.37353 0.43977 0.44553 0.44553 Eigenvalues --- 0.462711000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.83867569D-06 EMin= 1.74114278D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00407364 RMS(Int)= 0.00001920 Iteration 2 RMS(Cart)= 0.00001716 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000637 Iteration 1 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91495 0.00022 0.00000 0.00009 0.00009 1.91503 R2 2.71320 0.00082 0.00000 0.00042 0.00042 2.71362 R3 1.92167 0.00025 0.00000 0.00032 0.00032 1.92199 R4 1.91495 0.00022 0.00000 0.00009 0.00009 1.91503 R5 1.92167 0.00025 0.00000 0.00032 0.00032 1.92199 A1 1.87666 0.00027 0.00000 0.00227 0.00226 1.87892 A2 1.88090 0.00021 0.00000 0.00409 0.00408 1.88498 A3 1.95658 0.00023 0.00000 0.00209 0.00208 1.95866 A4 1.87666 0.00027 0.00000 0.00227 0.00226 1.87892 A5 1.95658 0.00023 0.00000 0.00209 0.00208 1.95866 A6 1.88089 0.00021 0.00000 0.00409 0.00408 1.88497 D1 2.65290 -0.00066 0.00000 0.00000 0.00000 2.65290 D2 -1.56608 -0.00010 0.00000 0.00764 0.00765 -1.55843 D3 -1.56607 -0.00010 0.00000 0.00764 0.00765 -1.55842 D4 0.49814 0.00046 0.00000 0.01529 0.01529 0.51343 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.006915 0.001800 NO RMS Displacement 0.004079 0.001200 NO Predicted change in Energy=-4.913929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026189 -1.019650 0.302899 2 7 0 0.136847 -0.060201 0.585457 3 7 0 1.523573 0.060200 0.938380 4 1 0 1.801848 1.019650 0.768139 5 1 0 -0.478654 0.145764 1.368511 6 1 0 1.689864 -0.145762 1.920400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013392 0.000000 3 N 1.992906 1.435988 0.000000 4 H 2.777933 1.992907 1.013392 0.000000 5 H 1.642694 1.017072 2.049695 2.514918 0.000000 6 H 2.514921 2.049696 1.017073 1.642690 2.256555 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.6525361 24.2441265 24.1898616 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4737075712 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000233 -0.002254 0.000922 Rot= 1.000000 0.000148 0.000000 -0.000582 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912818763 A.U. after 8 cycles NFock= 8 Conv=0.93D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000067453 0.000073364 -0.000284231 2 7 -0.000068589 -0.000097947 0.000282042 3 7 -0.000074593 0.000098044 0.000280341 4 1 0.000076459 -0.000073166 -0.000281754 5 1 0.000002483 -0.000003461 0.000002720 6 1 -0.000003213 0.000003166 0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284231 RMS 0.000143171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325751 RMS 0.000108900 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 153 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.84D-06 DEPred=-4.91D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 8.4853D-01 6.0254D-02 Trust test= 9.84D-01 RLast= 2.01D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45205 R2 0.00419 0.30288 R3 0.00095 0.00369 0.44214 R4 0.00652 0.00419 0.00095 0.45205 R5 0.00095 0.00369 -0.00339 0.00095 0.44214 A1 -0.00724 0.04130 -0.00277 -0.00724 -0.00277 A2 0.00361 -0.02787 0.01011 0.00361 0.01012 A3 0.00973 0.05725 0.00888 0.00973 0.00889 A4 -0.00724 0.04129 -0.00276 -0.00724 -0.00277 A5 0.00974 0.05725 0.00888 0.00974 0.00889 A6 0.00361 -0.02787 0.01012 0.00362 0.01012 D1 -0.01014 -0.03621 0.00038 -0.01014 0.00038 D2 -0.00039 -0.00143 0.00024 -0.00039 0.00024 D3 -0.00039 -0.00143 0.00024 -0.00039 0.00024 D4 0.00936 0.03334 0.00010 0.00935 0.00010 A1 A2 A3 A4 A5 A1 0.16357 A2 -0.01846 0.12704 A3 -0.01656 -0.04136 0.16740 A4 0.00357 -0.01847 -0.01656 0.16357 A5 -0.01657 -0.04137 0.00740 -0.01657 0.16741 A6 -0.01846 -0.03296 -0.04137 -0.01846 -0.04137 D1 0.00743 -0.00827 -0.01111 0.00743 -0.01112 D2 0.00353 -0.00320 0.00075 0.00353 0.00075 D3 0.00354 -0.00320 0.00074 0.00354 0.00074 D4 -0.00037 0.00187 0.01260 -0.00037 0.01260 A6 D1 D2 D3 D4 A6 0.12703 D1 -0.00827 0.01800 D2 -0.00320 0.00002 0.00287 D3 -0.00320 0.00002 0.00057 0.00287 D4 0.00187 -0.01567 0.00113 0.00113 0.02022 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01770 0.05060 0.13703 0.16000 0.16000 Eigenvalues --- 0.19806 0.37311 0.43966 0.44553 0.44553 Eigenvalues --- 0.462601000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.77001538D-02 Quartic linear search produced a step of -0.01382. Iteration 1 RMS(Cart)= 0.00008301 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91503 -0.00000 -0.00000 0.00001 0.00001 1.91504 R2 2.71362 0.00000 -0.00001 0.00007 0.00006 2.71368 R3 1.92199 -0.00000 -0.00000 0.00001 0.00000 1.92199 R4 1.91503 -0.00000 -0.00000 0.00001 0.00001 1.91504 R5 1.92199 -0.00000 -0.00000 0.00001 0.00000 1.92199 A1 1.87892 0.00005 -0.00003 -0.00002 -0.00005 1.87887 A2 1.88498 0.00010 -0.00006 -0.00001 -0.00006 1.88491 A3 1.95866 0.00004 -0.00003 -0.00004 -0.00007 1.95859 A4 1.87892 0.00005 -0.00003 -0.00002 -0.00005 1.87887 A5 1.95866 0.00004 -0.00003 -0.00004 -0.00007 1.95859 A6 1.88497 0.00010 -0.00006 -0.00001 -0.00006 1.88491 D1 2.65290 -0.00033 -0.00000 0.00000 0.00000 2.65290 D2 -1.55843 -0.00014 -0.00011 -0.00004 -0.00015 -1.55858 D3 -1.55842 -0.00014 -0.00011 -0.00004 -0.00015 -1.55857 D4 0.51343 0.00005 -0.00021 -0.00009 -0.00030 0.51313 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000138 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-9.545243D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0134 -DE/DX = 0.0 ! ! R2 R(2,3) 1.436 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0171 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0134 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0171 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.6542 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 108.0012 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 112.2228 -DE/DX = 0.0 ! ! A4 A(2,3,4) 107.6543 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 112.2229 -DE/DX = 0.0 ! ! A6 A(4,3,6) 108.0008 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 151.9999 -DE/DX = -0.0003 ! ! D2 D(1,2,3,6) -89.2915 -DE/DX = -0.0001 ! ! D3 D(5,2,3,4) -89.2911 -DE/DX = -0.0001 ! ! D4 D(5,2,3,6) 29.4175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00290164 RMS(Int)= 0.00286411 Iteration 2 RMS(Cart)= 0.00001138 RMS(Int)= 0.00286409 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00286409 Iteration 1 RMS(Cart)= 0.00117137 RMS(Int)= 0.00115873 Iteration 2 RMS(Cart)= 0.00047379 RMS(Int)= 0.00129098 Iteration 3 RMS(Cart)= 0.00019190 RMS(Int)= 0.00140777 Iteration 4 RMS(Cart)= 0.00007777 RMS(Int)= 0.00146279 Iteration 5 RMS(Cart)= 0.00003152 RMS(Int)= 0.00148618 Iteration 6 RMS(Cart)= 0.00001278 RMS(Int)= 0.00149583 Iteration 7 RMS(Cart)= 0.00000518 RMS(Int)= 0.00149977 Iteration 8 RMS(Cart)= 0.00000210 RMS(Int)= 0.00150137 Iteration 9 RMS(Cart)= 0.00000085 RMS(Int)= 0.00150202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026116 -1.020701 0.307935 2 7 0 0.137502 -0.059002 0.582410 3 7 0 1.524454 0.059000 0.935390 4 1 0 1.799377 1.020700 0.772527 5 1 0 -0.475467 0.146702 1.367519 6 1 0 1.687539 -0.146700 1.918005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013397 0.000000 3 N 1.990910 1.436020 0.000000 4 H 2.777695 1.990911 1.013397 0.000000 5 H 1.639348 1.017075 2.047953 2.508546 0.000000 6 H 2.508549 2.047955 1.017075 1.639345 2.251159 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.4513455 24.2733336 24.2040720 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4830015614 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000968 0.001430 -0.003802 Rot= 1.000000 -0.000094 -0.000000 0.000370 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912801163 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000036510 -0.000022623 -0.000741706 2 7 -0.000589942 -0.000687286 0.000468851 3 7 0.000293997 0.000687363 0.000693673 4 1 0.000322324 0.000022816 -0.000668883 5 1 -0.000212672 0.000325572 0.000078108 6 1 0.000149783 -0.000325842 0.000169957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741706 RMS 0.000440890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000872340 RMS 0.000404309 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 154 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45205 R2 0.00419 0.30288 R3 0.00095 0.00369 0.44214 R4 0.00652 0.00419 0.00095 0.45205 R5 0.00095 0.00369 -0.00339 0.00095 0.44214 A1 -0.00724 0.04130 -0.00277 -0.00724 -0.00277 A2 0.00361 -0.02787 0.01011 0.00361 0.01012 A3 0.00973 0.05725 0.00888 0.00973 0.00889 A4 -0.00724 0.04129 -0.00276 -0.00724 -0.00277 A5 0.00974 0.05725 0.00888 0.00974 0.00889 A6 0.00361 -0.02787 0.01012 0.00362 0.01012 D1 -0.01014 -0.03621 0.00038 -0.01014 0.00038 D2 -0.00039 -0.00143 0.00024 -0.00039 0.00024 D3 -0.00039 -0.00143 0.00024 -0.00039 0.00024 D4 0.00936 0.03334 0.00010 0.00935 0.00010 A1 A2 A3 A4 A5 A1 0.16357 A2 -0.01846 0.12704 A3 -0.01656 -0.04136 0.16740 A4 0.00357 -0.01847 -0.01656 0.16357 A5 -0.01657 -0.04137 0.00740 -0.01657 0.16741 A6 -0.01846 -0.03296 -0.04137 -0.01846 -0.04137 D1 0.00743 -0.00827 -0.01111 0.00743 -0.01112 D2 0.00353 -0.00320 0.00075 0.00353 0.00075 D3 0.00354 -0.00320 0.00074 0.00354 0.00074 D4 -0.00037 0.00187 0.01260 -0.00037 0.01260 A6 D1 D2 D3 D4 A6 0.12703 D1 -0.00827 0.01800 D2 -0.00320 0.00002 0.00287 D3 -0.00320 0.00002 0.00057 0.00287 D4 0.00187 -0.01567 0.00113 0.00113 0.02022 ITU= 0 Eigenvalues --- 0.01775 0.05131 0.13690 0.16000 0.16000 Eigenvalues --- 0.19800 0.37310 0.43966 0.44553 0.44553 Eigenvalues --- 0.462611000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.90004760D-06 EMin= 1.77459075D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00404921 RMS(Int)= 0.00001892 Iteration 2 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000624 Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91504 0.00022 0.00000 0.00009 0.00009 1.91513 R2 2.71369 0.00082 0.00000 0.00046 0.00046 2.71414 R3 1.92199 0.00025 0.00000 0.00032 0.00032 1.92231 R4 1.91504 0.00022 0.00000 0.00009 0.00009 1.91513 R5 1.92199 0.00025 0.00000 0.00032 0.00032 1.92231 A1 1.87601 0.00031 0.00000 0.00226 0.00225 1.87826 A2 1.87937 0.00028 0.00000 0.00408 0.00407 1.88344 A3 1.95597 0.00026 0.00000 0.00205 0.00205 1.95802 A4 1.87601 0.00031 0.00000 0.00226 0.00225 1.87826 A5 1.95597 0.00026 0.00000 0.00205 0.00205 1.95802 A6 1.87936 0.00028 0.00000 0.00408 0.00407 1.88343 D1 2.67035 -0.00087 0.00000 0.00000 0.00000 2.67035 D2 -1.55125 -0.00019 0.00000 0.00759 0.00759 -1.54366 D3 -1.55125 -0.00019 0.00000 0.00759 0.00759 -1.54366 D4 0.51033 0.00049 0.00000 0.01517 0.01518 0.52552 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.006855 0.001800 NO RMS Displacement 0.004055 0.001200 NO Predicted change in Energy=-4.941292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026028 -1.022738 0.308899 2 7 0 0.137350 -0.060886 0.583158 3 7 0 1.524231 0.060884 0.936120 4 1 0 1.798838 1.022737 0.773331 5 1 0 -0.478017 0.150329 1.365141 6 1 0 1.690915 -0.150327 1.917136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013445 0.000000 3 N 1.992723 1.436262 0.000000 4 H 2.780251 1.992723 1.013445 0.000000 5 H 1.641959 1.017244 2.049648 2.509065 0.000000 6 H 2.509068 2.049649 1.017245 1.641955 2.258177 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.5446918 24.2583644 24.1716974 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4700116074 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000236 -0.002231 0.000931 Rot= 1.000000 0.000147 0.000000 -0.000576 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912806029 A.U. after 8 cycles NFock= 8 Conv=0.94D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000110383 0.000115526 -0.000467069 2 7 -0.000110314 -0.000157953 0.000465210 3 7 -0.000125507 0.000158031 0.000461157 4 1 0.000126177 -0.000115371 -0.000462969 5 1 0.000002648 -0.000003471 0.000002796 6 1 -0.000003387 0.000003238 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467069 RMS 0.000235022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534940 RMS 0.000178887 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 154 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.87D-06 DEPred=-4.94D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 8.4853D-01 5.9835D-02 Trust test= 9.85D-01 RLast= 1.99D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45203 R2 0.00402 0.30185 R3 0.00092 0.00344 0.44208 R4 0.00650 0.00402 0.00092 0.45203 R5 0.00092 0.00344 -0.00344 0.00091 0.44208 A1 -0.00723 0.04124 -0.00276 -0.00723 -0.00277 A2 0.00360 -0.02794 0.01010 0.00361 0.01010 A3 0.00979 0.05739 0.00894 0.00979 0.00894 A4 -0.00723 0.04123 -0.00276 -0.00723 -0.00276 A5 0.00979 0.05739 0.00894 0.00980 0.00895 A6 0.00360 -0.02794 0.01010 0.00361 0.01011 D1 -0.01012 -0.03600 0.00041 -0.01012 0.00041 D2 -0.00037 -0.00135 0.00026 -0.00037 0.00026 D3 -0.00037 -0.00136 0.00027 -0.00037 0.00027 D4 0.00939 0.03329 0.00012 0.00939 0.00011 A1 A2 A3 A4 A5 A1 0.16362 A2 -0.01846 0.12704 A3 -0.01647 -0.04133 0.16751 A4 0.00362 -0.01846 -0.01648 0.16362 A5 -0.01648 -0.04133 0.00752 -0.01648 0.16752 A6 -0.01845 -0.03297 -0.04134 -0.01845 -0.04134 D1 0.00740 -0.00827 -0.01122 0.00740 -0.01122 D2 0.00356 -0.00319 0.00078 0.00356 0.00078 D3 0.00357 -0.00319 0.00078 0.00357 0.00078 D4 -0.00027 0.00189 0.01277 -0.00027 0.01278 A6 D1 D2 D3 D4 A6 0.12703 D1 -0.00827 0.01800 D2 -0.00319 -0.00002 0.00288 D3 -0.00319 -0.00002 0.00058 0.00288 D4 0.00189 -0.01575 0.00119 0.00119 0.02043 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01803 0.05078 0.13677 0.16000 0.16000 Eigenvalues --- 0.19786 0.37269 0.43956 0.44553 0.44553 Eigenvalues --- 0.462521000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.80317421D-02 Quartic linear search produced a step of -0.01372. Iteration 1 RMS(Cart)= 0.00008252 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91513 -0.00000 -0.00000 0.00001 0.00001 1.91514 R2 2.71414 0.00000 -0.00001 0.00007 0.00006 2.71420 R3 1.92231 -0.00000 -0.00000 0.00001 0.00000 1.92232 R4 1.91513 -0.00000 -0.00000 0.00001 0.00001 1.91514 R5 1.92231 -0.00000 -0.00000 0.00001 0.00000 1.92232 A1 1.87826 0.00009 -0.00003 -0.00002 -0.00005 1.87820 A2 1.88344 0.00017 -0.00006 -0.00001 -0.00006 1.88338 A3 1.95802 0.00008 -0.00003 -0.00004 -0.00007 1.95795 A4 1.87826 0.00009 -0.00003 -0.00002 -0.00005 1.87821 A5 1.95802 0.00008 -0.00003 -0.00004 -0.00007 1.95795 A6 1.88343 0.00017 -0.00006 -0.00001 -0.00006 1.88337 D1 2.67035 -0.00053 -0.00000 0.00000 0.00000 2.67035 D2 -1.54366 -0.00023 -0.00010 -0.00004 -0.00015 -1.54381 D3 -1.54366 -0.00023 -0.00010 -0.00004 -0.00015 -1.54380 D4 0.52552 0.00008 -0.00021 -0.00009 -0.00029 0.52522 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000139 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-6.303271D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0134 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4363 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0172 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0134 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0172 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.6162 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 107.9132 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 112.1862 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 107.6162 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 112.1863 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 107.9128 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) 152.9999 -DE/DX = -0.0005 ! ! D2 D(1,2,3,6) -88.4453 -DE/DX = -0.0002 ! ! D3 D(5,2,3,4) -88.4449 -DE/DX = -0.0002 ! ! D4 D(5,2,3,6) 30.1099 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00290331 RMS(Int)= 0.00286610 Iteration 2 RMS(Cart)= 0.00001141 RMS(Int)= 0.00286607 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00286607 Iteration 1 RMS(Cart)= 0.00117365 RMS(Int)= 0.00116113 Iteration 2 RMS(Cart)= 0.00047537 RMS(Int)= 0.00129371 Iteration 3 RMS(Cart)= 0.00019280 RMS(Int)= 0.00141096 Iteration 4 RMS(Cart)= 0.00007824 RMS(Int)= 0.00146629 Iteration 5 RMS(Cart)= 0.00003176 RMS(Int)= 0.00148984 Iteration 6 RMS(Cart)= 0.00001289 RMS(Int)= 0.00149957 Iteration 7 RMS(Cart)= 0.00000523 RMS(Int)= 0.00150355 Iteration 8 RMS(Cart)= 0.00000212 RMS(Int)= 0.00150517 Iteration 9 RMS(Cart)= 0.00000086 RMS(Int)= 0.00150583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025938 -1.023744 0.313956 2 7 0 0.138008 -0.059706 0.580102 3 7 0 1.525114 0.059705 0.933120 4 1 0 1.796342 1.023744 0.777730 5 1 0 -0.474826 0.151252 1.364143 6 1 0 1.688590 -0.151250 1.914734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013450 0.000000 3 N 1.990726 1.436295 0.000000 4 H 2.779927 1.990726 1.013450 0.000000 5 H 1.638600 1.017247 2.047907 2.502664 0.000000 6 H 2.502667 2.047908 1.017247 1.638597 2.252782 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.3437599 24.2873632 24.1861547 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4793208625 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.15D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000971 0.001405 -0.003815 Rot= 1.000000 -0.000092 -0.000000 0.000363 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912782277 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000079171 0.000012988 -0.000924922 2 7 -0.000633045 -0.000745699 0.000655005 3 7 0.000242864 0.000745767 0.000877776 4 1 0.000372465 -0.000012852 -0.000850308 5 1 -0.000212166 0.000329730 0.000075249 6 1 0.000150711 -0.000329935 0.000167201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924922 RMS 0.000517164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001081649 RMS 0.000458322 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 155 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45203 R2 0.00402 0.30185 R3 0.00092 0.00344 0.44208 R4 0.00650 0.00402 0.00092 0.45203 R5 0.00092 0.00344 -0.00344 0.00091 0.44208 A1 -0.00723 0.04124 -0.00276 -0.00723 -0.00277 A2 0.00360 -0.02794 0.01010 0.00361 0.01010 A3 0.00979 0.05739 0.00894 0.00979 0.00894 A4 -0.00723 0.04123 -0.00276 -0.00723 -0.00276 A5 0.00979 0.05739 0.00894 0.00980 0.00895 A6 0.00360 -0.02794 0.01010 0.00361 0.01011 D1 -0.01012 -0.03600 0.00041 -0.01012 0.00041 D2 -0.00037 -0.00135 0.00026 -0.00037 0.00026 D3 -0.00037 -0.00136 0.00027 -0.00037 0.00027 D4 0.00939 0.03329 0.00012 0.00939 0.00011 A1 A2 A3 A4 A5 A1 0.16362 A2 -0.01846 0.12704 A3 -0.01647 -0.04133 0.16751 A4 0.00362 -0.01846 -0.01648 0.16362 A5 -0.01648 -0.04133 0.00752 -0.01648 0.16752 A6 -0.01845 -0.03297 -0.04134 -0.01845 -0.04134 D1 0.00740 -0.00827 -0.01122 0.00740 -0.01122 D2 0.00356 -0.00319 0.00078 0.00356 0.00078 D3 0.00357 -0.00319 0.00078 0.00357 0.00078 D4 -0.00027 0.00189 0.01277 -0.00027 0.01278 A6 D1 D2 D3 D4 A6 0.12703 D1 -0.00827 0.01800 D2 -0.00319 -0.00002 0.00288 D3 -0.00319 -0.00002 0.00058 0.00288 D4 0.00189 -0.01575 0.00119 0.00119 0.02043 ITU= 0 Eigenvalues --- 0.01808 0.05149 0.13665 0.16000 0.16000 Eigenvalues --- 0.19781 0.37268 0.43957 0.44553 0.44553 Eigenvalues --- 0.462521000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.96786918D-06 EMin= 1.80782717D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00402764 RMS(Int)= 0.00001866 Iteration 2 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000612 Iteration 1 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91514 0.00022 0.00000 0.00009 0.00009 1.91524 R2 2.71420 0.00082 0.00000 0.00049 0.00049 2.71469 R3 1.92232 0.00025 0.00000 0.00032 0.00032 1.92264 R4 1.91514 0.00022 0.00000 0.00009 0.00009 1.91524 R5 1.92232 0.00025 0.00000 0.00032 0.00032 1.92264 A1 1.87534 0.00035 0.00000 0.00224 0.00224 1.87758 A2 1.87782 0.00035 0.00000 0.00408 0.00407 1.88189 A3 1.95534 0.00029 0.00000 0.00202 0.00202 1.95735 A4 1.87534 0.00035 0.00000 0.00224 0.00224 1.87758 A5 1.95534 0.00029 0.00000 0.00202 0.00202 1.95735 A6 1.87781 0.00035 0.00000 0.00408 0.00407 1.88188 D1 2.68780 -0.00108 0.00000 0.00000 0.00000 2.68781 D2 -1.53648 -0.00028 0.00000 0.00754 0.00754 -1.52893 D3 -1.53647 -0.00028 0.00000 0.00754 0.00754 -1.52893 D4 0.52244 0.00053 0.00000 0.01507 0.01508 0.53752 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.006799 0.001800 NO RMS Displacement 0.004033 0.001200 NO Predicted change in Energy=-4.971973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025862 -1.025762 0.314918 2 7 0 0.137845 -0.061575 0.580855 3 7 0 1.524896 0.061573 0.933860 4 1 0 1.795815 1.025762 0.778539 5 1 0 -0.477366 0.154850 1.361760 6 1 0 1.691959 -0.154848 1.913854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013499 0.000000 3 N 1.992546 1.436554 0.000000 4 H 2.782481 1.992547 1.013499 0.000000 5 H 1.641212 1.017416 2.049598 2.503195 0.000000 6 H 2.503198 2.049599 1.017416 1.641209 2.259799 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.4349495 24.2720880 24.1534103 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4660915506 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000238 -0.002210 0.000941 Rot= 1.000000 0.000145 0.000000 -0.000571 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912787174 A.U. after 8 cycles NFock= 8 Conv=0.95D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000153457 0.000154180 -0.000649584 2 7 -0.000152275 -0.000212893 0.000648037 3 7 -0.000176051 0.000212949 0.000641786 4 1 0.000175619 -0.000154073 -0.000643979 5 1 0.000002807 -0.000003475 0.000002867 6 1 -0.000003557 0.000003312 0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649584 RMS 0.000326200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742701 RMS 0.000248471 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 155 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.90D-06 DEPred=-4.97D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 8.4853D-01 5.9460D-02 Trust test= 9.85D-01 RLast= 1.98D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45201 R2 0.00384 0.30082 R3 0.00089 0.00320 0.44204 R4 0.00648 0.00384 0.00088 0.45201 R5 0.00088 0.00320 -0.00349 0.00088 0.44203 A1 -0.00722 0.04118 -0.00276 -0.00722 -0.00276 A2 0.00360 -0.02801 0.01009 0.00360 0.01009 A3 0.00985 0.05753 0.00900 0.00985 0.00901 A4 -0.00722 0.04117 -0.00276 -0.00722 -0.00276 A5 0.00985 0.05753 0.00900 0.00986 0.00901 A6 0.00360 -0.02802 0.01009 0.00360 0.01010 D1 -0.01011 -0.03580 0.00044 -0.01011 0.00044 D2 -0.00034 -0.00128 0.00029 -0.00034 0.00029 D3 -0.00035 -0.00129 0.00029 -0.00035 0.00029 D4 0.00942 0.03323 0.00014 0.00942 0.00014 A1 A2 A3 A4 A5 A1 0.16366 A2 -0.01845 0.12704 A3 -0.01639 -0.04130 0.16763 A4 0.00366 -0.01845 -0.01639 0.16366 A5 -0.01639 -0.04130 0.00763 -0.01639 0.16764 A6 -0.01844 -0.03297 -0.04130 -0.01844 -0.04131 D1 0.00736 -0.00827 -0.01133 0.00736 -0.01133 D2 0.00359 -0.00318 0.00081 0.00359 0.00081 D3 0.00360 -0.00318 0.00081 0.00360 0.00081 D4 -0.00017 0.00191 0.01295 -0.00017 0.01295 A6 D1 D2 D3 D4 A6 0.12703 D1 -0.00827 0.01801 D2 -0.00318 -0.00006 0.00289 D3 -0.00318 -0.00006 0.00059 0.00289 D4 0.00191 -0.01584 0.00125 0.00124 0.02063 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01836 0.05096 0.13652 0.16000 0.16000 Eigenvalues --- 0.19767 0.37227 0.43947 0.44553 0.44553 Eigenvalues --- 0.462441000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83610046D-02 Quartic linear search produced a step of -0.01361. Iteration 1 RMS(Cart)= 0.00008207 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91524 -0.00000 -0.00000 0.00001 0.00001 1.91524 R2 2.71469 0.00000 -0.00001 0.00007 0.00006 2.71476 R3 1.92264 -0.00000 -0.00000 0.00001 0.00000 1.92264 R4 1.91524 -0.00000 -0.00000 0.00001 0.00001 1.91524 R5 1.92264 -0.00000 -0.00000 0.00001 0.00000 1.92264 A1 1.87758 0.00012 -0.00003 -0.00002 -0.00005 1.87753 A2 1.88189 0.00024 -0.00006 -0.00000 -0.00006 1.88183 A3 1.95735 0.00011 -0.00003 -0.00004 -0.00007 1.95728 A4 1.87758 0.00012 -0.00003 -0.00002 -0.00005 1.87753 A5 1.95735 0.00011 -0.00003 -0.00004 -0.00007 1.95728 A6 1.88188 0.00024 -0.00006 -0.00000 -0.00006 1.88182 D1 2.68781 -0.00074 -0.00000 0.00000 0.00000 2.68781 D2 -1.52893 -0.00031 -0.00010 -0.00004 -0.00015 -1.52908 D3 -1.52893 -0.00031 -0.00010 -0.00004 -0.00015 -1.52907 D4 0.53752 0.00011 -0.00021 -0.00009 -0.00029 0.53723 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000140 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-3.137803D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0135 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4366 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0174 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0135 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0174 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.5773 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 107.8241 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 112.148 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 107.5774 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 112.1481 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 107.8237 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) 153.9999 -DE/DX = -0.0007 ! ! D2 D(1,2,3,6) -87.6015 -DE/DX = -0.0003 ! ! D3 D(5,2,3,4) -87.6011 -DE/DX = -0.0003 ! ! D4 D(5,2,3,6) 30.7974 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00290489 RMS(Int)= 0.00286812 Iteration 2 RMS(Cart)= 0.00001145 RMS(Int)= 0.00286809 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00286809 Iteration 1 RMS(Cart)= 0.00117594 RMS(Int)= 0.00116358 Iteration 2 RMS(Cart)= 0.00047696 RMS(Int)= 0.00129649 Iteration 3 RMS(Cart)= 0.00019372 RMS(Int)= 0.00141423 Iteration 4 RMS(Cart)= 0.00007872 RMS(Int)= 0.00146986 Iteration 5 RMS(Cart)= 0.00003200 RMS(Int)= 0.00149358 Iteration 6 RMS(Cart)= 0.00001301 RMS(Int)= 0.00150340 Iteration 7 RMS(Cart)= 0.00000529 RMS(Int)= 0.00150742 Iteration 8 RMS(Cart)= 0.00000215 RMS(Int)= 0.00150905 Iteration 9 RMS(Cart)= 0.00000087 RMS(Int)= 0.00150972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025756 -1.026724 0.319997 2 7 0 0.138506 -0.060416 0.577789 3 7 0 1.525782 0.060414 0.930851 4 1 0 1.793294 1.026724 0.782949 5 1 0 -0.474171 0.155759 1.360755 6 1 0 1.689634 -0.155757 1.911445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013504 0.000000 3 N 1.990548 1.436589 0.000000 4 H 2.782071 1.990549 1.013505 0.000000 5 H 1.637840 1.017418 2.047857 2.496766 0.000000 6 H 2.496769 2.047859 1.017419 1.637837 2.254407 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.2343131 24.3008734 24.1681153 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4754160362 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000974 0.001380 -0.003827 Rot= 1.000000 -0.000091 -0.000000 0.000357 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912757299 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000121937 0.000045093 -0.001107807 2 7 -0.000676249 -0.000799139 0.000840900 3 7 0.000191949 0.000799194 0.001061691 4 1 0.000422352 -0.000045016 -0.001031491 5 1 -0.000211639 0.000333913 0.000072322 6 1 0.000151649 -0.000334045 0.000164385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107807 RMS 0.000597097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001289596 RMS 0.000515937 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 156 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45201 R2 0.00384 0.30082 R3 0.00089 0.00320 0.44204 R4 0.00648 0.00384 0.00088 0.45201 R5 0.00088 0.00320 -0.00349 0.00088 0.44203 A1 -0.00722 0.04118 -0.00276 -0.00722 -0.00276 A2 0.00360 -0.02801 0.01009 0.00360 0.01009 A3 0.00985 0.05753 0.00900 0.00985 0.00901 A4 -0.00722 0.04117 -0.00276 -0.00722 -0.00276 A5 0.00985 0.05753 0.00900 0.00986 0.00901 A6 0.00360 -0.02802 0.01009 0.00360 0.01010 D1 -0.01011 -0.03580 0.00044 -0.01011 0.00044 D2 -0.00034 -0.00128 0.00029 -0.00034 0.00029 D3 -0.00035 -0.00129 0.00029 -0.00035 0.00029 D4 0.00942 0.03323 0.00014 0.00942 0.00014 A1 A2 A3 A4 A5 A1 0.16366 A2 -0.01845 0.12704 A3 -0.01639 -0.04130 0.16763 A4 0.00366 -0.01845 -0.01639 0.16366 A5 -0.01639 -0.04130 0.00763 -0.01639 0.16764 A6 -0.01844 -0.03297 -0.04130 -0.01844 -0.04131 D1 0.00736 -0.00827 -0.01133 0.00736 -0.01133 D2 0.00359 -0.00318 0.00081 0.00359 0.00081 D3 0.00360 -0.00318 0.00081 0.00360 0.00081 D4 -0.00017 0.00191 0.01295 -0.00017 0.01295 A6 D1 D2 D3 D4 A6 0.12703 D1 -0.00827 0.01801 D2 -0.00318 -0.00006 0.00289 D3 -0.00318 -0.00006 0.00059 0.00289 D4 0.00191 -0.01584 0.00125 0.00124 0.02063 ITU= 0 Eigenvalues --- 0.01841 0.05167 0.13640 0.16000 0.16000 Eigenvalues --- 0.19761 0.37226 0.43948 0.44553 0.44553 Eigenvalues --- 0.462441000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.00416928D-05 EMin= 1.84083183D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00400871 RMS(Int)= 0.00001844 Iteration 2 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000601 Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91525 0.00022 0.00000 0.00010 0.00010 1.91534 R2 2.71476 0.00082 0.00000 0.00052 0.00052 2.71528 R3 1.92264 0.00025 0.00000 0.00032 0.00032 1.92296 R4 1.91525 0.00022 0.00000 0.00010 0.00010 1.91534 R5 1.92264 0.00025 0.00000 0.00032 0.00032 1.92296 A1 1.87467 0.00038 0.00000 0.00223 0.00222 1.87689 A2 1.87625 0.00041 0.00000 0.00408 0.00407 1.88031 A3 1.95467 0.00032 0.00000 0.00199 0.00199 1.95666 A4 1.87467 0.00038 0.00000 0.00223 0.00222 1.87689 A5 1.95467 0.00032 0.00000 0.00199 0.00199 1.95666 A6 1.87624 0.00041 0.00000 0.00408 0.00407 1.88031 D1 2.70526 -0.00129 0.00000 0.00000 0.00000 2.70526 D2 -1.52174 -0.00036 0.00000 0.00749 0.00750 -1.51424 D3 -1.52173 -0.00036 0.00000 0.00749 0.00750 -1.51424 D4 0.53445 0.00056 0.00000 0.01498 0.01499 0.54944 Item Value Threshold Converged? Maximum Force 0.000823 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.006748 0.001800 NO RMS Displacement 0.004014 0.001200 NO Predicted change in Energy=-5.005737D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025693 -1.028725 0.320957 2 7 0 0.138334 -0.062270 0.578549 3 7 0 1.525570 0.062268 0.931601 4 1 0 1.792779 1.028725 0.783762 5 1 0 -0.476700 0.159329 1.358363 6 1 0 1.692999 -0.159328 1.910553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013555 0.000000 3 N 1.992377 1.436864 0.000000 4 H 2.784623 1.992378 1.013556 0.000000 5 H 1.640455 1.017587 2.049545 2.497309 0.000000 6 H 2.497312 2.049546 1.017588 1.640452 2.261427 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.3235118 24.2853066 24.1350103 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4619578187 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000241 -0.002190 0.000951 Rot= 1.000000 0.000144 0.000000 -0.000566 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912762232 A.U. after 8 cycles NFock= 8 Conv=0.96D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000196645 0.000189321 -0.000831622 2 7 -0.000194444 -0.000262762 0.000830360 3 7 -0.000226171 0.000262793 0.000822073 4 1 0.000224734 -0.000189260 -0.000824623 5 1 0.000002961 -0.000003476 0.000002937 6 1 -0.000003725 0.000003384 0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831622 RMS 0.000416657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000948900 RMS 0.000317604 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 156 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.93D-06 DEPred=-5.01D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 8.4853D-01 5.9127D-02 Trust test= 9.86D-01 RLast= 1.97D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45199 R2 0.00367 0.29981 R3 0.00086 0.00297 0.44199 R4 0.00647 0.00367 0.00085 0.45199 R5 0.00086 0.00297 -0.00354 0.00085 0.44199 A1 -0.00720 0.04112 -0.00276 -0.00721 -0.00276 A2 0.00359 -0.02808 0.01008 0.00360 0.01008 A3 0.00991 0.05767 0.00906 0.00991 0.00907 A4 -0.00720 0.04111 -0.00276 -0.00721 -0.00276 A5 0.00991 0.05767 0.00907 0.00992 0.00907 A6 0.00359 -0.02809 0.01008 0.00360 0.01009 D1 -0.01011 -0.03562 0.00046 -0.01010 0.00047 D2 -0.00032 -0.00122 0.00031 -0.00032 0.00031 D3 -0.00032 -0.00122 0.00031 -0.00032 0.00031 D4 0.00946 0.03317 0.00016 0.00946 0.00016 A1 A2 A3 A4 A5 A1 0.16371 A2 -0.01843 0.12704 A3 -0.01630 -0.04126 0.16774 A4 0.00371 -0.01844 -0.01630 0.16371 A5 -0.01630 -0.04127 0.00775 -0.01630 0.16775 A6 -0.01843 -0.03297 -0.04127 -0.01843 -0.04128 D1 0.00732 -0.00827 -0.01144 0.00732 -0.01144 D2 0.00362 -0.00317 0.00084 0.00362 0.00085 D3 0.00363 -0.00317 0.00084 0.00363 0.00084 D4 -0.00008 0.00194 0.01312 -0.00008 0.01312 A6 D1 D2 D3 D4 A6 0.12703 D1 -0.00827 0.01803 D2 -0.00317 -0.00010 0.00290 D3 -0.00317 -0.00010 0.00060 0.00290 D4 0.00194 -0.01593 0.00130 0.00130 0.02083 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01869 0.05114 0.13626 0.16000 0.16000 Eigenvalues --- 0.19747 0.37185 0.43940 0.44553 0.44553 Eigenvalues --- 0.462371000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.86877602D-02 Quartic linear search produced a step of -0.01349. Iteration 1 RMS(Cart)= 0.00008164 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91534 -0.00000 -0.00000 0.00001 0.00001 1.91535 R2 2.71528 0.00000 -0.00001 0.00007 0.00007 2.71535 R3 1.92296 -0.00000 -0.00000 0.00001 0.00000 1.92296 R4 1.91534 -0.00000 -0.00000 0.00001 0.00001 1.91535 R5 1.92296 -0.00000 -0.00000 0.00001 0.00000 1.92297 A1 1.87689 0.00015 -0.00003 -0.00002 -0.00005 1.87684 A2 1.88031 0.00030 -0.00005 -0.00000 -0.00006 1.88026 A3 1.95666 0.00014 -0.00003 -0.00004 -0.00007 1.95659 A4 1.87689 0.00015 -0.00003 -0.00002 -0.00005 1.87684 A5 1.95666 0.00014 -0.00003 -0.00004 -0.00007 1.95659 A6 1.88031 0.00030 -0.00005 -0.00000 -0.00006 1.88025 D1 2.70526 -0.00095 -0.00000 0.00000 0.00000 2.70526 D2 -1.51424 -0.00040 -0.00010 -0.00004 -0.00014 -1.51439 D3 -1.51424 -0.00040 -0.00010 -0.00004 -0.00014 -1.51438 D4 0.54944 0.00015 -0.00020 -0.00009 -0.00029 0.54916 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000141 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-3.739910D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0136 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4369 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0176 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0136 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0176 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.5378 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 107.734 -DE/DX = 0.0003 ! ! A3 A(3,2,5) 112.1082 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 107.5379 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 112.1083 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 107.7337 -DE/DX = 0.0003 ! ! D1 D(1,2,3,4) 154.9999 -DE/DX = -0.0009 ! ! D2 D(1,2,3,6) -86.7598 -DE/DX = -0.0004 ! ! D3 D(5,2,3,4) -86.7595 -DE/DX = -0.0004 ! ! D4 D(5,2,3,6) 31.4808 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00290640 RMS(Int)= 0.00287017 Iteration 2 RMS(Cart)= 0.00001148 RMS(Int)= 0.00287015 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00287015 Iteration 1 RMS(Cart)= 0.00117823 RMS(Int)= 0.00116608 Iteration 2 RMS(Cart)= 0.00047857 RMS(Int)= 0.00129933 Iteration 3 RMS(Cart)= 0.00019465 RMS(Int)= 0.00141755 Iteration 4 RMS(Cart)= 0.00007921 RMS(Int)= 0.00147350 Iteration 5 RMS(Cart)= 0.00003224 RMS(Int)= 0.00149740 Iteration 6 RMS(Cart)= 0.00001312 RMS(Int)= 0.00150730 Iteration 7 RMS(Cart)= 0.00000534 RMS(Int)= 0.00151136 Iteration 8 RMS(Cart)= 0.00000218 RMS(Int)= 0.00151301 Iteration 9 RMS(Cart)= 0.00000089 RMS(Int)= 0.00151369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025570 -1.029642 0.326057 2 7 0 0.138997 -0.061131 0.575474 3 7 0 1.526457 0.061130 0.928583 4 1 0 1.790233 1.029642 0.788183 5 1 0 -0.473503 0.160224 1.357352 6 1 0 1.690673 -0.160222 1.908137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013560 0.000000 3 N 1.990379 1.436899 0.000000 4 H 2.784125 1.990380 1.013561 0.000000 5 H 1.637069 1.017589 2.047804 2.490852 0.000000 6 H 2.490855 2.047806 1.017590 1.637066 2.256038 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.1232058 24.3138737 24.1499637 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4712974636 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000977 0.001355 -0.003838 Rot= 1.000000 -0.000089 -0.000000 0.000350 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912726265 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000164778 0.000073692 -0.001290199 2 7 -0.000719530 -0.000847596 0.001026370 3 7 0.000141311 0.000847634 0.001245263 4 1 0.000471934 -0.000073669 -0.001212266 5 1 -0.000211093 0.000338109 0.000069329 6 1 0.000152601 -0.000338170 0.000161504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290199 RMS 0.000679095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001496044 RMS 0.000575893 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 157 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45199 R2 0.00367 0.29981 R3 0.00086 0.00297 0.44199 R4 0.00647 0.00367 0.00085 0.45199 R5 0.00086 0.00297 -0.00354 0.00085 0.44199 A1 -0.00720 0.04112 -0.00276 -0.00721 -0.00276 A2 0.00359 -0.02808 0.01008 0.00360 0.01008 A3 0.00991 0.05767 0.00906 0.00991 0.00907 A4 -0.00720 0.04111 -0.00276 -0.00721 -0.00276 A5 0.00991 0.05767 0.00907 0.00992 0.00907 A6 0.00359 -0.02809 0.01008 0.00360 0.01009 D1 -0.01011 -0.03562 0.00046 -0.01010 0.00047 D2 -0.00032 -0.00122 0.00031 -0.00032 0.00031 D3 -0.00032 -0.00122 0.00031 -0.00032 0.00031 D4 0.00946 0.03317 0.00016 0.00946 0.00016 A1 A2 A3 A4 A5 A1 0.16371 A2 -0.01843 0.12704 A3 -0.01630 -0.04126 0.16774 A4 0.00371 -0.01844 -0.01630 0.16371 A5 -0.01630 -0.04127 0.00775 -0.01630 0.16775 A6 -0.01843 -0.03297 -0.04127 -0.01843 -0.04128 D1 0.00732 -0.00827 -0.01144 0.00732 -0.01144 D2 0.00362 -0.00317 0.00084 0.00362 0.00085 D3 0.00363 -0.00317 0.00084 0.00363 0.00084 D4 -0.00008 0.00194 0.01312 -0.00008 0.01312 A6 D1 D2 D3 D4 A6 0.12703 D1 -0.00827 0.01803 D2 -0.00317 -0.00010 0.00290 D3 -0.00317 -0.00010 0.00060 0.00290 D4 0.00194 -0.01593 0.00130 0.00130 0.02083 ITU= 0 Eigenvalues --- 0.01874 0.05185 0.13614 0.16000 0.16000 Eigenvalues --- 0.19742 0.37183 0.43940 0.44553 0.44553 Eigenvalues --- 0.462371000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01211150D-05 EMin= 1.87358642D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00399223 RMS(Int)= 0.00001824 Iteration 2 RMS(Cart)= 0.00001622 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000590 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91535 0.00022 0.00000 0.00010 0.00010 1.91545 R2 2.71535 0.00082 0.00000 0.00055 0.00055 2.71590 R3 1.92297 0.00025 0.00000 0.00032 0.00032 1.92328 R4 1.91535 0.00022 0.00000 0.00010 0.00010 1.91545 R5 1.92297 0.00025 0.00000 0.00032 0.00032 1.92328 A1 1.87398 0.00042 0.00000 0.00222 0.00221 1.87619 A2 1.87466 0.00048 0.00000 0.00408 0.00407 1.87873 A3 1.95398 0.00036 0.00000 0.00197 0.00196 1.95594 A4 1.87398 0.00042 0.00000 0.00222 0.00221 1.87619 A5 1.95398 0.00036 0.00000 0.00197 0.00196 1.95594 A6 1.87465 0.00048 0.00000 0.00408 0.00407 1.87872 D1 2.72271 -0.00150 0.00000 0.00000 0.00000 2.72271 D2 -1.50704 -0.00045 0.00000 0.00745 0.00746 -1.49959 D3 -1.50703 -0.00045 0.00000 0.00745 0.00746 -1.49958 D4 0.54640 0.00060 0.00000 0.01490 0.01491 0.56131 Item Value Threshold Converged? Maximum Force 0.000824 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.006700 0.001800 NO RMS Displacement 0.003998 0.001200 NO Predicted change in Energy=-5.042371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025519 -1.031627 0.327017 2 7 0 0.138816 -0.062972 0.576240 3 7 0 1.526250 0.062971 0.929343 4 1 0 1.789730 1.031627 0.789002 5 1 0 -0.476024 0.163769 1.354951 6 1 0 1.694035 -0.163768 1.907233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013613 0.000000 3 N 1.992217 1.437191 0.000000 4 H 2.786678 1.992218 1.013613 0.000000 5 H 1.639688 1.017757 2.049488 2.491408 0.000000 6 H 2.491411 2.049490 1.017758 1.639685 2.263062 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.2105703 24.2980289 24.1165065 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4576200681 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000244 -0.002173 0.000962 Rot= 1.000000 0.000143 -0.000000 -0.000561 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912731237 A.U. after 8 cycles NFock= 8 Conv=0.97D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000239917 0.000220952 -0.001013035 2 7 -0.000236796 -0.000307563 0.001012024 3 7 -0.000275816 0.000307572 0.001001869 4 1 0.000273473 -0.000220931 -0.001004747 5 1 0.000003110 -0.000003477 0.000003008 6 1 -0.000003888 0.000003447 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013035 RMS 0.000506352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001153416 RMS 0.000386245 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 157 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.97D-06 DEPred=-5.04D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 8.4853D-01 5.8833D-02 Trust test= 9.86D-01 RLast= 1.96D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45198 R2 0.00351 0.29880 R3 0.00083 0.00276 0.44195 R4 0.00645 0.00351 0.00083 0.45197 R5 0.00083 0.00275 -0.00358 0.00083 0.44195 A1 -0.00719 0.04106 -0.00275 -0.00720 -0.00275 A2 0.00359 -0.02815 0.01007 0.00359 0.01008 A3 0.00997 0.05780 0.00913 0.00997 0.00913 A4 -0.00719 0.04106 -0.00275 -0.00719 -0.00275 A5 0.00997 0.05781 0.00913 0.00998 0.00913 A6 0.00359 -0.02815 0.01008 0.00359 0.01008 D1 -0.01010 -0.03544 0.00048 -0.01010 0.00048 D2 -0.00030 -0.00116 0.00033 -0.00030 0.00033 D3 -0.00030 -0.00117 0.00034 -0.00030 0.00034 D4 0.00950 0.03311 0.00019 0.00949 0.00019 A1 A2 A3 A4 A5 A1 0.16376 A2 -0.01842 0.12704 A3 -0.01621 -0.04123 0.16785 A4 0.00375 -0.01842 -0.01621 0.16375 A5 -0.01621 -0.04123 0.00786 -0.01621 0.16786 A6 -0.01841 -0.03297 -0.04124 -0.01842 -0.04124 D1 0.00728 -0.00828 -0.01155 0.00728 -0.01155 D2 0.00364 -0.00315 0.00087 0.00365 0.00088 D3 0.00365 -0.00316 0.00087 0.00365 0.00087 D4 0.00002 0.00197 0.01329 0.00002 0.01330 A6 D1 D2 D3 D4 A6 0.12703 D1 -0.00828 0.01806 D2 -0.00315 -0.00014 0.00291 D3 -0.00315 -0.00013 0.00061 0.00291 D4 0.00197 -0.01603 0.00135 0.00135 0.02103 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01901 0.05133 0.13600 0.16000 0.16000 Eigenvalues --- 0.19729 0.37143 0.43933 0.44553 0.44553 Eigenvalues --- 0.462311000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.90118461D-02 Quartic linear search produced a step of -0.01338. Iteration 1 RMS(Cart)= 0.00008125 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91545 -0.00000 -0.00000 0.00001 0.00001 1.91546 R2 2.71590 0.00000 -0.00001 0.00007 0.00007 2.71596 R3 1.92328 -0.00000 -0.00000 0.00001 0.00000 1.92329 R4 1.91545 -0.00000 -0.00000 0.00001 0.00001 1.91546 R5 1.92328 -0.00000 -0.00000 0.00001 0.00000 1.92329 A1 1.87619 0.00019 -0.00003 -0.00002 -0.00005 1.87614 A2 1.87873 0.00037 -0.00005 -0.00000 -0.00006 1.87867 A3 1.95594 0.00017 -0.00003 -0.00004 -0.00007 1.95587 A4 1.87619 0.00019 -0.00003 -0.00002 -0.00005 1.87614 A5 1.95594 0.00017 -0.00003 -0.00004 -0.00007 1.95587 A6 1.87872 0.00037 -0.00005 -0.00000 -0.00006 1.87866 D1 2.72271 -0.00115 -0.00000 0.00000 0.00000 2.72271 D2 -1.49959 -0.00049 -0.00010 -0.00004 -0.00014 -1.49973 D3 -1.49958 -0.00049 -0.00010 -0.00004 -0.00014 -1.49972 D4 0.56131 0.00018 -0.00020 -0.00009 -0.00029 0.56102 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000142 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-3.007722D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0136 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4372 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0178 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0136 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0178 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.4978 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 107.6431 -DE/DX = 0.0004 ! ! A3 A(3,2,5) 112.067 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 107.4978 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 112.0671 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 107.6427 -DE/DX = 0.0004 ! ! D1 D(1,2,3,4) 155.9999 -DE/DX = -0.0012 ! ! D2 D(1,2,3,6) -85.9199 -DE/DX = -0.0005 ! ! D3 D(5,2,3,4) -85.9196 -DE/DX = -0.0005 ! ! D4 D(5,2,3,6) 32.1606 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00290784 RMS(Int)= 0.00287226 Iteration 2 RMS(Cart)= 0.00001151 RMS(Int)= 0.00287223 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00287223 Iteration 1 RMS(Cart)= 0.00118051 RMS(Int)= 0.00116861 Iteration 2 RMS(Cart)= 0.00048019 RMS(Int)= 0.00130221 Iteration 3 RMS(Cart)= 0.00019558 RMS(Int)= 0.00142093 Iteration 4 RMS(Cart)= 0.00007971 RMS(Int)= 0.00147720 Iteration 5 RMS(Cart)= 0.00003249 RMS(Int)= 0.00150127 Iteration 6 RMS(Cart)= 0.00001324 RMS(Int)= 0.00151126 Iteration 7 RMS(Cart)= 0.00000540 RMS(Int)= 0.00151536 Iteration 8 RMS(Cart)= 0.00000220 RMS(Int)= 0.00151704 Iteration 9 RMS(Cart)= 0.00000090 RMS(Int)= 0.00151772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025379 -1.032499 0.332138 2 7 0 0.139482 -0.061854 0.573156 3 7 0 1.527140 0.061853 0.926315 4 1 0 1.787159 1.032499 0.793433 5 1 0 -0.472823 0.164649 1.353934 6 1 0 1.691711 -0.164648 1.904809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013618 0.000000 3 N 1.990218 1.437226 0.000000 4 H 2.786092 1.990219 1.013618 0.000000 5 H 1.636287 1.017760 2.047749 2.484923 0.000000 6 H 2.484926 2.047750 1.017760 1.636285 2.257677 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.0106277 24.3263726 24.1317091 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4669747690 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.12D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000980 0.001330 -0.003850 Rot= 1.000000 -0.000087 -0.000000 0.000344 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912689215 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000207665 0.000098791 -0.001471945 2 7 -0.000762866 -0.000891068 0.001211257 3 7 0.000091002 0.000891088 0.001428342 4 1 0.000521159 -0.000098810 -0.001392478 5 1 -0.000210526 0.000342310 0.000066269 6 1 0.000153567 -0.000342310 0.000158556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471945 RMS 0.000762206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001700868 RMS 0.000637352 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 158 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45198 R2 0.00351 0.29880 R3 0.00083 0.00276 0.44195 R4 0.00645 0.00351 0.00083 0.45197 R5 0.00083 0.00275 -0.00358 0.00083 0.44195 A1 -0.00719 0.04106 -0.00275 -0.00720 -0.00275 A2 0.00359 -0.02815 0.01007 0.00359 0.01008 A3 0.00997 0.05780 0.00913 0.00997 0.00913 A4 -0.00719 0.04106 -0.00275 -0.00719 -0.00275 A5 0.00997 0.05781 0.00913 0.00998 0.00913 A6 0.00359 -0.02815 0.01008 0.00359 0.01008 D1 -0.01010 -0.03544 0.00048 -0.01010 0.00048 D2 -0.00030 -0.00116 0.00033 -0.00030 0.00033 D3 -0.00030 -0.00117 0.00034 -0.00030 0.00034 D4 0.00950 0.03311 0.00019 0.00949 0.00019 A1 A2 A3 A4 A5 A1 0.16376 A2 -0.01842 0.12704 A3 -0.01621 -0.04123 0.16785 A4 0.00375 -0.01842 -0.01621 0.16375 A5 -0.01621 -0.04123 0.00786 -0.01621 0.16786 A6 -0.01841 -0.03297 -0.04124 -0.01842 -0.04124 D1 0.00728 -0.00828 -0.01155 0.00728 -0.01155 D2 0.00364 -0.00315 0.00087 0.00365 0.00088 D3 0.00365 -0.00316 0.00087 0.00365 0.00087 D4 0.00002 0.00197 0.01329 0.00002 0.01330 A6 D1 D2 D3 D4 A6 0.12703 D1 -0.00828 0.01806 D2 -0.00315 -0.00014 0.00291 D3 -0.00315 -0.00013 0.00061 0.00291 D4 0.00197 -0.01603 0.00135 0.00135 0.02103 ITU= 0 Eigenvalues --- 0.01906 0.05203 0.13587 0.16000 0.16000 Eigenvalues --- 0.19724 0.37141 0.43934 0.44553 0.44553 Eigenvalues --- 0.462311000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02057696D-05 EMin= 1.90607456D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00397805 RMS(Int)= 0.00001806 Iteration 2 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000581 Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91546 0.00022 0.00000 0.00010 0.00010 1.91556 R2 2.71596 0.00083 0.00000 0.00058 0.00058 2.71654 R3 1.92329 0.00025 0.00000 0.00032 0.00032 1.92360 R4 1.91546 0.00022 0.00000 0.00010 0.00010 1.91556 R5 1.92329 0.00025 0.00000 0.00032 0.00032 1.92360 A1 1.87328 0.00045 0.00000 0.00221 0.00221 1.87548 A2 1.87306 0.00055 0.00000 0.00408 0.00407 1.87713 A3 1.95326 0.00039 0.00000 0.00194 0.00194 1.95520 A4 1.87328 0.00045 0.00000 0.00221 0.00221 1.87548 A5 1.95326 0.00039 0.00000 0.00194 0.00194 1.95520 A6 1.87305 0.00055 0.00000 0.00408 0.00407 1.87712 D1 2.74016 -0.00170 0.00000 0.00000 0.00000 2.74017 D2 -1.49237 -0.00053 0.00000 0.00742 0.00742 -1.48495 D3 -1.49237 -0.00053 0.00000 0.00742 0.00742 -1.48495 D4 0.55828 0.00063 0.00000 0.01483 0.01484 0.57312 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.006657 0.001800 NO RMS Displacement 0.003983 0.001200 NO Predicted change in Energy=-5.081682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025341 -1.034470 0.333097 2 7 0 0.139291 -0.063683 0.573930 3 7 0 1.526937 0.063682 0.927086 4 1 0 1.786667 1.034469 0.794257 5 1 0 -0.475336 0.168172 1.351523 6 1 0 1.695071 -0.168171 1.903893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013672 0.000000 3 N 1.992066 1.437533 0.000000 4 H 2.788646 1.992066 1.013672 0.000000 5 H 1.638912 1.017927 2.049430 2.485493 0.000000 6 H 2.485495 2.049431 1.017927 1.638909 2.264709 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.0963061 24.3102624 24.0979072 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4530872475 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000246 -0.002157 0.000973 Rot= 1.000000 0.000142 -0.000000 -0.000557 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912694227 A.U. after 8 cycles NFock= 8 Conv=0.98D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000283244 0.000249079 -0.001193678 2 7 -0.000279305 -0.000347309 0.001192881 3 7 -0.000324936 0.000347300 0.001181033 4 1 0.000321791 -0.000249089 -0.001184202 5 1 0.000003255 -0.000003481 0.000003081 6 1 -0.000004049 0.000003499 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193678 RMS 0.000595248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001356134 RMS 0.000454355 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 158 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.01D-06 DEPred=-5.08D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 8.4853D-01 5.8574D-02 Trust test= 9.86D-01 RLast= 1.95D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45196 R2 0.00335 0.29780 R3 0.00081 0.00255 0.44192 R4 0.00643 0.00335 0.00080 0.45196 R5 0.00081 0.00255 -0.00361 0.00080 0.44191 A1 -0.00717 0.04100 -0.00274 -0.00718 -0.00274 A2 0.00359 -0.02821 0.01007 0.00359 0.01007 A3 0.01003 0.05794 0.00919 0.01003 0.00919 A4 -0.00717 0.04100 -0.00274 -0.00718 -0.00274 A5 0.01003 0.05794 0.00919 0.01004 0.00920 A6 0.00359 -0.02821 0.01007 0.00359 0.01008 D1 -0.01010 -0.03528 0.00049 -0.01010 0.00049 D2 -0.00028 -0.00111 0.00035 -0.00028 0.00035 D3 -0.00028 -0.00112 0.00036 -0.00029 0.00036 D4 0.00953 0.03305 0.00022 0.00953 0.00022 A1 A2 A3 A4 A5 A1 0.16380 A2 -0.01841 0.12704 A3 -0.01612 -0.04119 0.16797 A4 0.00380 -0.01841 -0.01612 0.16380 A5 -0.01612 -0.04120 0.00797 -0.01612 0.16798 A6 -0.01840 -0.03296 -0.04120 -0.01840 -0.04120 D1 0.00723 -0.00829 -0.01166 0.00723 -0.01166 D2 0.00367 -0.00314 0.00090 0.00367 0.00090 D3 0.00368 -0.00314 0.00090 0.00368 0.00090 D4 0.00012 0.00200 0.01346 0.00012 0.01347 A6 D1 D2 D3 D4 A6 0.12703 D1 -0.00829 0.01810 D2 -0.00314 -0.00017 0.00291 D3 -0.00314 -0.00017 0.00061 0.00291 D4 0.00200 -0.01613 0.00140 0.00140 0.02122 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01933 0.05152 0.13574 0.16000 0.16000 Eigenvalues --- 0.19710 0.37101 0.43928 0.44553 0.44553 Eigenvalues --- 0.462261000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.93331191D-02 Quartic linear search produced a step of -0.01326. Iteration 1 RMS(Cart)= 0.00008090 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91556 -0.00000 -0.00000 0.00001 0.00001 1.91557 R2 2.71654 0.00000 -0.00001 0.00008 0.00007 2.71661 R3 1.92360 -0.00000 -0.00000 0.00001 0.00000 1.92361 R4 1.91556 -0.00000 -0.00000 0.00001 0.00001 1.91557 R5 1.92360 -0.00000 -0.00000 0.00001 0.00000 1.92361 A1 1.87548 0.00022 -0.00003 -0.00003 -0.00006 1.87543 A2 1.87713 0.00044 -0.00005 -0.00000 -0.00005 1.87707 A3 1.95520 0.00020 -0.00003 -0.00005 -0.00007 1.95513 A4 1.87548 0.00022 -0.00003 -0.00003 -0.00006 1.87543 A5 1.95520 0.00020 -0.00003 -0.00005 -0.00007 1.95513 A6 1.87712 0.00044 -0.00005 -0.00000 -0.00005 1.87707 D1 2.74017 -0.00136 -0.00000 0.00000 0.00000 2.74017 D2 -1.48495 -0.00057 -0.00010 -0.00004 -0.00014 -1.48509 D3 -1.48495 -0.00057 -0.00010 -0.00004 -0.00014 -1.48509 D4 0.57312 0.00021 -0.00020 -0.00009 -0.00028 0.57284 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-6.005889D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0137 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4375 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0179 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0137 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0179 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.4572 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 107.5514 -DE/DX = 0.0004 ! ! A3 A(3,2,5) 112.0245 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 107.4573 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 112.0246 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 107.5511 -DE/DX = 0.0004 ! ! D1 D(1,2,3,4) 156.9999 -DE/DX = -0.0014 ! ! D2 D(1,2,3,6) -85.0816 -DE/DX = -0.0006 ! ! D3 D(5,2,3,4) -85.0813 -DE/DX = -0.0006 ! ! D4 D(5,2,3,6) 32.8373 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00290920 RMS(Int)= 0.00287437 Iteration 2 RMS(Cart)= 0.00001154 RMS(Int)= 0.00287434 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00287434 Iteration 1 RMS(Cart)= 0.00118279 RMS(Int)= 0.00117118 Iteration 2 RMS(Cart)= 0.00048181 RMS(Int)= 0.00130513 Iteration 3 RMS(Cart)= 0.00019653 RMS(Int)= 0.00142435 Iteration 4 RMS(Cart)= 0.00008021 RMS(Int)= 0.00148095 Iteration 5 RMS(Cart)= 0.00003274 RMS(Int)= 0.00150520 Iteration 6 RMS(Cart)= 0.00001337 RMS(Int)= 0.00151528 Iteration 7 RMS(Cart)= 0.00000546 RMS(Int)= 0.00151942 Iteration 8 RMS(Cart)= 0.00000223 RMS(Int)= 0.00152111 Iteration 9 RMS(Cart)= 0.00000091 RMS(Int)= 0.00152181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025184 -1.035296 0.338240 2 7 0 0.139960 -0.062585 0.570837 3 7 0 1.527828 0.062584 0.924050 4 1 0 1.784071 1.035296 0.798699 5 1 0 -0.472134 0.169038 1.350498 6 1 0 1.692747 -0.169036 1.901462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013677 0.000000 3 N 1.990066 1.437569 0.000000 4 H 2.787971 1.990067 1.013677 0.000000 5 H 1.635497 1.017929 2.047691 2.478981 0.000000 6 H 2.478983 2.047692 1.017930 1.635495 2.259328 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.8967579 24.3383777 24.1133597 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4624568726 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.11D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000983 0.001305 -0.003861 Rot= 1.000000 -0.000086 -0.000000 0.000337 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912646190 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000250570 0.000120400 -0.001652896 2 7 -0.000806235 -0.000929564 0.001395406 3 7 0.000041074 0.000929565 0.001610789 4 1 0.000569981 -0.000120446 -0.001571979 5 1 -0.000209940 0.000346506 0.000063143 6 1 0.000154550 -0.000346462 0.000155537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652896 RMS 0.000845832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001903953 RMS 0.000699743 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 159 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45196 R2 0.00335 0.29780 R3 0.00081 0.00255 0.44192 R4 0.00643 0.00335 0.00080 0.45196 R5 0.00081 0.00255 -0.00361 0.00080 0.44191 A1 -0.00717 0.04100 -0.00274 -0.00718 -0.00274 A2 0.00359 -0.02821 0.01007 0.00359 0.01007 A3 0.01003 0.05794 0.00919 0.01003 0.00919 A4 -0.00717 0.04100 -0.00274 -0.00718 -0.00274 A5 0.01003 0.05794 0.00919 0.01004 0.00920 A6 0.00359 -0.02821 0.01007 0.00359 0.01008 D1 -0.01010 -0.03528 0.00049 -0.01010 0.00049 D2 -0.00028 -0.00111 0.00035 -0.00028 0.00035 D3 -0.00028 -0.00112 0.00036 -0.00029 0.00036 D4 0.00953 0.03305 0.00022 0.00953 0.00022 A1 A2 A3 A4 A5 A1 0.16380 A2 -0.01841 0.12704 A3 -0.01612 -0.04119 0.16797 A4 0.00380 -0.01841 -0.01612 0.16380 A5 -0.01612 -0.04120 0.00797 -0.01612 0.16798 A6 -0.01840 -0.03296 -0.04120 -0.01840 -0.04120 D1 0.00723 -0.00829 -0.01166 0.00723 -0.01166 D2 0.00367 -0.00314 0.00090 0.00367 0.00090 D3 0.00368 -0.00314 0.00090 0.00368 0.00090 D4 0.00012 0.00200 0.01346 0.00012 0.01347 A6 D1 D2 D3 D4 A6 0.12703 D1 -0.00829 0.01810 D2 -0.00314 -0.00017 0.00291 D3 -0.00314 -0.00017 0.00061 0.00291 D4 0.00200 -0.01613 0.00140 0.00140 0.02122 ITU= 0 Eigenvalues --- 0.01938 0.05222 0.13561 0.16000 0.16000 Eigenvalues --- 0.19705 0.37099 0.43928 0.44553 0.44553 Eigenvalues --- 0.462261000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02953183D-05 EMin= 1.93828178D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00396599 RMS(Int)= 0.00001791 Iteration 2 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000572 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000572 Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91557 0.00022 0.00000 0.00010 0.00010 1.91568 R2 2.71661 0.00083 0.00000 0.00061 0.00061 2.71722 R3 1.92361 0.00025 0.00000 0.00031 0.00031 1.92392 R4 1.91557 0.00022 0.00000 0.00010 0.00010 1.91568 R5 1.92361 0.00025 0.00000 0.00031 0.00031 1.92392 A1 1.87257 0.00049 0.00000 0.00221 0.00220 1.87477 A2 1.87144 0.00062 0.00000 0.00409 0.00408 1.87551 A3 1.95252 0.00042 0.00000 0.00192 0.00191 1.95443 A4 1.87257 0.00049 0.00000 0.00221 0.00220 1.87477 A5 1.95252 0.00042 0.00000 0.00192 0.00191 1.95443 A6 1.87143 0.00062 0.00000 0.00409 0.00408 1.87551 D1 2.75762 -0.00190 0.00000 0.00000 0.00000 2.75762 D2 -1.47773 -0.00062 0.00000 0.00738 0.00739 -1.47035 D3 -1.47773 -0.00062 0.00000 0.00738 0.00739 -1.47034 D4 0.57011 0.00067 0.00000 0.01477 0.01478 0.58488 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.006617 0.001800 NO RMS Displacement 0.003971 0.001200 NO Predicted change in Energy=-5.123494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025158 -1.037253 0.339199 2 7 0 0.139761 -0.064404 0.571618 3 7 0 1.527629 0.064403 0.924831 4 1 0 1.783590 1.037253 0.799529 5 1 0 -0.474640 0.172539 1.348076 6 1 0 1.696107 -0.172538 1.900533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013732 0.000000 3 N 1.991923 1.437890 0.000000 4 H 2.790528 1.991924 1.013732 0.000000 5 H 1.638128 1.018095 2.049369 2.479563 0.000000 6 H 2.479566 2.049370 1.018096 1.638126 2.266369 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.9808905 24.3220140 24.0792200 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4483676464 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.15D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000249 -0.002142 0.000985 Rot= 1.000000 0.000141 -0.000000 -0.000553 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912651246 A.U. after 8 cycles NFock= 8 Conv=0.99D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000326599 0.000273713 -0.001373416 2 7 -0.000321947 -0.000382022 0.001372791 3 7 -0.000373486 0.000382002 0.001359429 4 1 0.000369643 -0.000273742 -0.001362851 5 1 0.000003396 -0.000003488 0.000003159 6 1 -0.000004205 0.000003537 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373416 RMS 0.000683312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001556951 RMS 0.000521901 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 159 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.06D-06 DEPred=-5.12D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 8.4853D-01 5.8348D-02 Trust test= 9.87D-01 RLast= 1.94D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45195 R2 0.00319 0.29682 R3 0.00079 0.00235 0.44189 R4 0.00642 0.00319 0.00078 0.45195 R5 0.00079 0.00235 -0.00364 0.00078 0.44189 A1 -0.00716 0.04095 -0.00272 -0.00716 -0.00272 A2 0.00359 -0.02827 0.01006 0.00359 0.01007 A3 0.01009 0.05807 0.00926 0.01009 0.00926 A4 -0.00716 0.04095 -0.00272 -0.00716 -0.00272 A5 0.01009 0.05807 0.00926 0.01010 0.00926 A6 0.00359 -0.02827 0.01007 0.00359 0.01007 D1 -0.01010 -0.03512 0.00049 -0.01010 0.00050 D2 -0.00027 -0.00107 0.00037 -0.00027 0.00037 D3 -0.00027 -0.00107 0.00038 -0.00027 0.00038 D4 0.00957 0.03298 0.00026 0.00957 0.00025 A1 A2 A3 A4 A5 A1 0.16385 A2 -0.01839 0.12704 A3 -0.01603 -0.04115 0.16808 A4 0.00385 -0.01840 -0.01603 0.16385 A5 -0.01603 -0.04116 0.00808 -0.01604 0.16809 A6 -0.01838 -0.03296 -0.04116 -0.01839 -0.04117 D1 0.00718 -0.00830 -0.01177 0.00718 -0.01178 D2 0.00369 -0.00313 0.00093 0.00369 0.00093 D3 0.00370 -0.00313 0.00093 0.00370 0.00093 D4 0.00021 0.00203 0.01363 0.00022 0.01363 A6 D1 D2 D3 D4 A6 0.12703 D1 -0.00830 0.01814 D2 -0.00313 -0.00020 0.00292 D3 -0.00313 -0.00020 0.00062 0.00292 D4 0.00203 -0.01624 0.00144 0.00144 0.02142 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01965 0.05171 0.13548 0.16000 0.16000 Eigenvalues --- 0.19692 0.37059 0.43923 0.44553 0.44553 Eigenvalues --- 0.462211000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.96514540D-02 Quartic linear search produced a step of -0.01314. Iteration 1 RMS(Cart)= 0.00008059 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91568 -0.00000 -0.00000 0.00001 0.00001 1.91568 R2 2.71722 0.00000 -0.00001 0.00008 0.00007 2.71729 R3 1.92392 -0.00000 -0.00000 0.00001 0.00000 1.92392 R4 1.91568 -0.00000 -0.00000 0.00001 0.00001 1.91568 R5 1.92392 -0.00000 -0.00000 0.00001 0.00000 1.92393 A1 1.87477 0.00025 -0.00003 -0.00003 -0.00006 1.87471 A2 1.87551 0.00050 -0.00005 0.00000 -0.00005 1.87546 A3 1.95443 0.00023 -0.00003 -0.00005 -0.00007 1.95436 A4 1.87477 0.00025 -0.00003 -0.00003 -0.00006 1.87471 A5 1.95443 0.00023 -0.00003 -0.00005 -0.00007 1.95436 A6 1.87551 0.00050 -0.00005 0.00000 -0.00005 1.87545 D1 2.75762 -0.00156 -0.00000 0.00000 0.00000 2.75762 D2 -1.47035 -0.00066 -0.00010 -0.00004 -0.00014 -1.47048 D3 -1.47034 -0.00066 -0.00010 -0.00004 -0.00014 -1.47048 D4 0.58488 0.00024 -0.00019 -0.00009 -0.00028 0.58460 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000144 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-8.964364D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0137 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4379 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0181 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0137 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0181 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.4163 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 107.459 -DE/DX = 0.0005 ! ! A3 A(3,2,5) 111.9807 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 107.4164 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 111.9808 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 107.4587 -DE/DX = 0.0005 ! ! D1 D(1,2,3,4) 157.9999 -DE/DX = -0.0016 ! ! D2 D(1,2,3,6) -84.2446 -DE/DX = -0.0007 ! ! D3 D(5,2,3,4) -84.2442 -DE/DX = -0.0007 ! ! D4 D(5,2,3,6) 33.5113 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00291049 RMS(Int)= 0.00287650 Iteration 2 RMS(Cart)= 0.00001158 RMS(Int)= 0.00287648 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00287648 Iteration 1 RMS(Cart)= 0.00118506 RMS(Int)= 0.00117377 Iteration 2 RMS(Cart)= 0.00048345 RMS(Int)= 0.00130808 Iteration 3 RMS(Cart)= 0.00019749 RMS(Int)= 0.00142780 Iteration 4 RMS(Cart)= 0.00008072 RMS(Int)= 0.00148474 Iteration 5 RMS(Cart)= 0.00003300 RMS(Int)= 0.00150917 Iteration 6 RMS(Cart)= 0.00001349 RMS(Int)= 0.00151934 Iteration 7 RMS(Cart)= 0.00000552 RMS(Int)= 0.00152353 Iteration 8 RMS(Cart)= 0.00000226 RMS(Int)= 0.00152524 Iteration 9 RMS(Cart)= 0.00000092 RMS(Int)= 0.00152595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.024984 -1.038034 0.344362 2 7 0 0.140432 -0.063326 0.568517 3 7 0 1.528522 0.063325 0.921787 4 1 0 1.780969 1.038034 0.803981 5 1 0 -0.471435 0.173391 1.347045 6 1 0 1.693785 -0.173389 1.898095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013737 0.000000 3 N 1.989923 1.437927 0.000000 4 H 2.789762 1.989924 1.013738 0.000000 5 H 1.634699 1.018097 2.047630 2.473025 0.000000 6 H 2.473028 2.047632 1.018098 1.634696 2.260994 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.7817663 24.3498959 24.0949229 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4577520411 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.10D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000986 0.001281 -0.003871 Rot= 1.000000 -0.000084 0.000000 0.000331 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912597236 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000293466 0.000138531 -0.001832909 2 7 -0.000849616 -0.000963097 0.001578674 3 7 -0.000008424 0.000963083 0.001792470 4 1 0.000618358 -0.000138587 -0.001750632 5 1 -0.000209334 0.000350690 0.000059950 6 1 0.000155550 -0.000350621 0.000152446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832909 RMS 0.000929578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002105193 RMS 0.000762667 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 160 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45195 R2 0.00319 0.29682 R3 0.00079 0.00235 0.44189 R4 0.00642 0.00319 0.00078 0.45195 R5 0.00079 0.00235 -0.00364 0.00078 0.44189 A1 -0.00716 0.04095 -0.00272 -0.00716 -0.00272 A2 0.00359 -0.02827 0.01006 0.00359 0.01007 A3 0.01009 0.05807 0.00926 0.01009 0.00926 A4 -0.00716 0.04095 -0.00272 -0.00716 -0.00272 A5 0.01009 0.05807 0.00926 0.01010 0.00926 A6 0.00359 -0.02827 0.01007 0.00359 0.01007 D1 -0.01010 -0.03512 0.00049 -0.01010 0.00050 D2 -0.00027 -0.00107 0.00037 -0.00027 0.00037 D3 -0.00027 -0.00107 0.00038 -0.00027 0.00038 D4 0.00957 0.03298 0.00026 0.00957 0.00025 A1 A2 A3 A4 A5 A1 0.16385 A2 -0.01839 0.12704 A3 -0.01603 -0.04115 0.16808 A4 0.00385 -0.01840 -0.01603 0.16385 A5 -0.01603 -0.04116 0.00808 -0.01604 0.16809 A6 -0.01838 -0.03296 -0.04116 -0.01839 -0.04117 D1 0.00718 -0.00830 -0.01177 0.00718 -0.01178 D2 0.00369 -0.00313 0.00093 0.00369 0.00093 D3 0.00370 -0.00313 0.00093 0.00370 0.00093 D4 0.00021 0.00203 0.01363 0.00022 0.01363 A6 D1 D2 D3 D4 A6 0.12703 D1 -0.00830 0.01814 D2 -0.00313 -0.00020 0.00292 D3 -0.00313 -0.00020 0.00062 0.00292 D4 0.00203 -0.01624 0.00144 0.00144 0.02142 ITU= 0 Eigenvalues --- 0.01970 0.05241 0.13534 0.16000 0.16000 Eigenvalues --- 0.19687 0.37057 0.43924 0.44553 0.44553 Eigenvalues --- 0.462211000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03894502D-05 EMin= 1.97019544D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00395590 RMS(Int)= 0.00001778 Iteration 2 RMS(Cart)= 0.00001576 RMS(Int)= 0.00000565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000565 Iteration 1 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91569 0.00022 0.00000 0.00011 0.00011 1.91579 R2 2.71729 0.00083 0.00000 0.00063 0.00063 2.71792 R3 1.92392 0.00025 0.00000 0.00031 0.00031 1.92424 R4 1.91569 0.00022 0.00000 0.00011 0.00011 1.91579 R5 1.92393 0.00025 0.00000 0.00031 0.00031 1.92424 A1 1.87186 0.00052 0.00000 0.00220 0.00220 1.87405 A2 1.86981 0.00069 0.00000 0.00410 0.00408 1.87389 A3 1.95176 0.00045 0.00000 0.00190 0.00189 1.95365 A4 1.87186 0.00052 0.00000 0.00220 0.00219 1.87405 A5 1.95176 0.00045 0.00000 0.00190 0.00189 1.95365 A6 1.86980 0.00069 0.00000 0.00410 0.00408 1.87389 D1 2.77507 -0.00211 0.00000 0.00000 0.00000 2.77507 D2 -1.46312 -0.00070 0.00000 0.00736 0.00736 -1.45576 D3 -1.46311 -0.00070 0.00000 0.00736 0.00736 -1.45575 D4 0.58189 0.00070 0.00000 0.01471 0.01472 0.59661 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.006581 0.001800 NO RMS Displacement 0.003961 0.001200 NO Predicted change in Energy=-5.167642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.024971 -1.039978 0.345322 2 7 0 0.140225 -0.065135 0.569306 3 7 0 1.528327 0.065134 0.922579 4 1 0 1.780498 1.039978 0.804817 5 1 0 -0.473937 0.176873 1.344610 6 1 0 1.697146 -0.176872 1.897152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013794 0.000000 3 N 1.991791 1.438262 0.000000 4 H 2.792323 1.991792 1.013794 0.000000 5 H 1.637337 1.018262 2.049306 2.473621 0.000000 6 H 2.473624 2.049307 1.018263 1.637334 2.268047 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.8644860 24.3332895 24.0604516 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4434689348 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000252 -0.002128 0.000996 Rot= 1.000000 0.000140 -0.000000 -0.000550 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912602337 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000369955 0.000294871 -0.001552114 2 7 -0.000364698 -0.000411734 0.001551618 3 7 -0.000421421 0.000411708 0.001536929 4 1 0.000416990 -0.000294908 -0.001540563 5 1 0.000003534 -0.000003499 0.000003241 6 1 -0.000004359 0.000003561 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552114 RMS 0.000770513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001755772 RMS 0.000588849 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 160 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.10D-06 DEPred=-5.17D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 8.4853D-01 5.8152D-02 Trust test= 9.87D-01 RLast= 1.94D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45193 R2 0.00303 0.29584 R3 0.00077 0.00216 0.44187 R4 0.00641 0.00303 0.00077 0.45193 R5 0.00077 0.00216 -0.00366 0.00076 0.44186 A1 -0.00714 0.04089 -0.00271 -0.00715 -0.00271 A2 0.00359 -0.02833 0.01006 0.00359 0.01007 A3 0.01015 0.05820 0.00932 0.01015 0.00932 A4 -0.00714 0.04089 -0.00271 -0.00715 -0.00271 A5 0.01015 0.05820 0.00932 0.01016 0.00932 A6 0.00359 -0.02832 0.01007 0.00359 0.01007 D1 -0.01011 -0.03497 0.00049 -0.01011 0.00049 D2 -0.00025 -0.00103 0.00039 -0.00025 0.00039 D3 -0.00025 -0.00103 0.00039 -0.00025 0.00039 D4 0.00961 0.03291 0.00029 0.00961 0.00029 A1 A2 A3 A4 A5 A1 0.16390 A2 -0.01838 0.12705 A3 -0.01594 -0.04112 0.16818 A4 0.00390 -0.01838 -0.01594 0.16390 A5 -0.01595 -0.04112 0.00819 -0.01595 0.16819 A6 -0.01837 -0.03296 -0.04112 -0.01837 -0.04113 D1 0.00713 -0.00831 -0.01189 0.00713 -0.01189 D2 0.00372 -0.00312 0.00096 0.00372 0.00096 D3 0.00372 -0.00312 0.00095 0.00373 0.00095 D4 0.00031 0.00207 0.01380 0.00031 0.01380 A6 D1 D2 D3 D4 A6 0.12704 D1 -0.00831 0.01819 D2 -0.00312 -0.00023 0.00293 D3 -0.00312 -0.00023 0.00063 0.00293 D4 0.00207 -0.01634 0.00148 0.00148 0.02161 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01997 0.05190 0.13521 0.16000 0.16000 Eigenvalues --- 0.19674 0.37017 0.43919 0.44553 0.44553 Eigenvalues --- 0.462171000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.99667410D-02 Quartic linear search produced a step of -0.01302. Iteration 1 RMS(Cart)= 0.00008032 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91579 -0.00000 -0.00000 0.00001 0.00001 1.91580 R2 2.71792 0.00000 -0.00001 0.00008 0.00007 2.71799 R3 1.92424 -0.00000 -0.00000 0.00001 0.00000 1.92424 R4 1.91579 -0.00000 -0.00000 0.00001 0.00001 1.91580 R5 1.92424 -0.00000 -0.00000 0.00001 0.00000 1.92424 A1 1.87405 0.00028 -0.00003 -0.00003 -0.00006 1.87399 A2 1.87389 0.00057 -0.00005 0.00000 -0.00005 1.87384 A3 1.95365 0.00026 -0.00002 -0.00005 -0.00007 1.95358 A4 1.87405 0.00028 -0.00003 -0.00003 -0.00006 1.87399 A5 1.95365 0.00026 -0.00002 -0.00005 -0.00007 1.95358 A6 1.87389 0.00057 -0.00005 0.00000 -0.00005 1.87383 D1 2.77507 -0.00176 -0.00000 0.00000 0.00000 2.77507 D2 -1.45576 -0.00074 -0.00010 -0.00004 -0.00014 -1.45589 D3 -1.45575 -0.00074 -0.00010 -0.00004 -0.00014 -1.45589 D4 0.59661 0.00027 -0.00019 -0.00008 -0.00028 0.59633 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.188955D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0138 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4383 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0183 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0138 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0183 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.3752 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 107.3661 -DE/DX = 0.0006 ! ! A3 A(3,2,5) 111.9358 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 107.3752 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 111.9358 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 107.3657 -DE/DX = 0.0006 ! ! D1 D(1,2,3,4) 158.9999 -DE/DX = -0.0018 ! ! D2 D(1,2,3,6) -83.4086 -DE/DX = -0.0007 ! ! D3 D(5,2,3,4) -83.4083 -DE/DX = -0.0007 ! ! D4 D(5,2,3,6) 34.1832 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00291173 RMS(Int)= 0.00287865 Iteration 2 RMS(Cart)= 0.00001161 RMS(Int)= 0.00287862 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00287862 Iteration 1 RMS(Cart)= 0.00118732 RMS(Int)= 0.00117639 Iteration 2 RMS(Cart)= 0.00048508 RMS(Int)= 0.00131106 Iteration 3 RMS(Cart)= 0.00019845 RMS(Int)= 0.00143129 Iteration 4 RMS(Cart)= 0.00008123 RMS(Int)= 0.00148857 Iteration 5 RMS(Cart)= 0.00003326 RMS(Int)= 0.00151318 Iteration 6 RMS(Cart)= 0.00001362 RMS(Int)= 0.00152344 Iteration 7 RMS(Cart)= 0.00000558 RMS(Int)= 0.00152767 Iteration 8 RMS(Cart)= 0.00000228 RMS(Int)= 0.00152941 Iteration 9 RMS(Cart)= 0.00000093 RMS(Int)= 0.00153012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.024780 -1.040712 0.350505 2 7 0 0.140899 -0.064078 0.566197 3 7 0 1.529222 0.064077 0.919526 4 1 0 1.777853 1.040712 0.809279 5 1 0 -0.470730 0.177710 1.343572 6 1 0 1.694826 -0.177708 1.894707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013799 0.000000 3 N 1.989790 1.438300 0.000000 4 H 2.791467 1.989791 1.013799 0.000000 5 H 1.633893 1.018264 2.047568 2.467057 0.000000 6 H 2.467060 2.047569 1.018265 1.633890 2.262676 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.6658137 24.3609332 24.0764056 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4528679265 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.09D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000988 0.001256 -0.003881 Rot= 1.000000 -0.000083 0.000000 0.000324 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912542400 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000336329 0.000153202 -0.002011847 2 7 -0.000892989 -0.000991694 0.001760922 3 7 -0.000057447 0.000991669 0.001973259 4 1 0.000666246 -0.000153252 -0.001928307 5 1 -0.000208708 0.000354858 0.000056690 6 1 0.000156569 -0.000354783 0.000149283 ------------------------------------------------------------------- Cartesian Forces: Max 0.002011847 RMS 0.001013175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002304492 RMS 0.000825835 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 161 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45193 R2 0.00303 0.29584 R3 0.00077 0.00216 0.44187 R4 0.00641 0.00303 0.00077 0.45193 R5 0.00077 0.00216 -0.00366 0.00076 0.44186 A1 -0.00714 0.04089 -0.00271 -0.00715 -0.00271 A2 0.00359 -0.02833 0.01006 0.00359 0.01007 A3 0.01015 0.05820 0.00932 0.01015 0.00932 A4 -0.00714 0.04089 -0.00271 -0.00715 -0.00271 A5 0.01015 0.05820 0.00932 0.01016 0.00932 A6 0.00359 -0.02832 0.01007 0.00359 0.01007 D1 -0.01011 -0.03497 0.00049 -0.01011 0.00049 D2 -0.00025 -0.00103 0.00039 -0.00025 0.00039 D3 -0.00025 -0.00103 0.00039 -0.00025 0.00039 D4 0.00961 0.03291 0.00029 0.00961 0.00029 A1 A2 A3 A4 A5 A1 0.16390 A2 -0.01838 0.12705 A3 -0.01594 -0.04112 0.16818 A4 0.00390 -0.01838 -0.01594 0.16390 A5 -0.01595 -0.04112 0.00819 -0.01595 0.16819 A6 -0.01837 -0.03296 -0.04112 -0.01837 -0.04113 D1 0.00713 -0.00831 -0.01189 0.00713 -0.01189 D2 0.00372 -0.00312 0.00096 0.00372 0.00096 D3 0.00372 -0.00312 0.00095 0.00373 0.00095 D4 0.00031 0.00207 0.01380 0.00031 0.01380 A6 D1 D2 D3 D4 A6 0.12704 D1 -0.00831 0.01819 D2 -0.00312 -0.00023 0.00293 D3 -0.00312 -0.00023 0.00063 0.00293 D4 0.00207 -0.01634 0.00148 0.00148 0.02161 ITU= 0 Eigenvalues --- 0.02002 0.05260 0.13508 0.16000 0.16000 Eigenvalues --- 0.19669 0.37014 0.43920 0.44553 0.44553 Eigenvalues --- 0.462171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04878768D-05 EMin= 2.00180445D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00394766 RMS(Int)= 0.00001766 Iteration 2 RMS(Cart)= 0.00001564 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000557 Iteration 1 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91580 0.00023 0.00000 0.00011 0.00011 1.91591 R2 2.71799 0.00083 0.00000 0.00066 0.00066 2.71865 R3 1.92424 0.00025 0.00000 0.00031 0.00031 1.92455 R4 1.91580 0.00023 0.00000 0.00011 0.00011 1.91591 R5 1.92424 0.00025 0.00000 0.00031 0.00031 1.92455 A1 1.87114 0.00056 0.00000 0.00220 0.00219 1.87333 A2 1.86817 0.00076 0.00000 0.00410 0.00409 1.87226 A3 1.95098 0.00047 0.00000 0.00187 0.00187 1.95284 A4 1.87114 0.00056 0.00000 0.00220 0.00219 1.87333 A5 1.95098 0.00047 0.00000 0.00187 0.00187 1.95285 A6 1.86816 0.00076 0.00000 0.00410 0.00409 1.87225 D1 2.79252 -0.00230 0.00000 0.00000 0.00000 2.79252 D2 -1.44852 -0.00078 0.00000 0.00733 0.00734 -1.44118 D3 -1.44851 -0.00078 0.00000 0.00733 0.00734 -1.44117 D4 0.59363 0.00073 0.00000 0.01466 0.01467 0.60830 Item Value Threshold Converged? Maximum Force 0.000830 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.006547 0.001800 NO RMS Displacement 0.003953 0.001200 NO Predicted change in Energy=-5.213977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.024779 -1.042645 0.351466 2 7 0 0.140684 -0.065878 0.566995 3 7 0 1.529029 0.065877 0.920329 4 1 0 1.777392 1.042645 0.810122 5 1 0 -0.473227 0.181174 1.341123 6 1 0 1.698189 -0.181173 1.893750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013856 0.000000 3 N 1.991669 1.438648 0.000000 4 H 2.794033 1.991670 1.013857 0.000000 5 H 1.636539 1.018428 2.049241 2.467667 0.000000 6 H 2.467670 2.049243 1.018429 1.636536 2.269744 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.7472463 24.3440943 24.0416080 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4383982090 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000255 -0.002116 0.001009 Rot= 1.000000 0.000139 -0.000000 -0.000547 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912547548 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000413287 0.000312570 -0.001729644 2 7 -0.000407536 -0.000436483 0.001729237 3 7 -0.000468701 0.000436457 0.001713411 4 1 0.000463793 -0.000312607 -0.001717217 5 1 0.000003669 -0.000003511 0.000003328 6 1 -0.000004512 0.000003573 0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729644 RMS 0.000856826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001952511 RMS 0.000655169 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 161 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.15D-06 DEPred=-5.21D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 8.4853D-01 5.7986D-02 Trust test= 9.88D-01 RLast= 1.93D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45192 R2 0.00288 0.29488 R3 0.00075 0.00199 0.44185 R4 0.00640 0.00288 0.00075 0.45192 R5 0.00075 0.00198 -0.00368 0.00075 0.44184 A1 -0.00713 0.04084 -0.00269 -0.00713 -0.00269 A2 0.00359 -0.02838 0.01006 0.00359 0.01007 A3 0.01021 0.05832 0.00938 0.01021 0.00939 A4 -0.00712 0.04083 -0.00269 -0.00713 -0.00269 A5 0.01021 0.05833 0.00939 0.01022 0.00939 A6 0.00359 -0.02838 0.01007 0.00360 0.01007 D1 -0.01012 -0.03483 0.00048 -0.01012 0.00049 D2 -0.00024 -0.00100 0.00041 -0.00024 0.00041 D3 -0.00024 -0.00100 0.00041 -0.00024 0.00041 D4 0.00965 0.03284 0.00033 0.00965 0.00033 A1 A2 A3 A4 A5 A1 0.16395 A2 -0.01836 0.12705 A3 -0.01585 -0.04108 0.16829 A4 0.00395 -0.01836 -0.01586 0.16395 A5 -0.01586 -0.04108 0.00830 -0.01586 0.16830 A6 -0.01835 -0.03295 -0.04108 -0.01835 -0.04109 D1 0.00707 -0.00833 -0.01200 0.00707 -0.01201 D2 0.00374 -0.00311 0.00098 0.00374 0.00098 D3 0.00375 -0.00311 0.00098 0.00375 0.00098 D4 0.00041 0.00210 0.01396 0.00041 0.01397 A6 D1 D2 D3 D4 A6 0.12705 D1 -0.00833 0.01824 D2 -0.00311 -0.00026 0.00293 D3 -0.00311 -0.00026 0.00063 0.00293 D4 0.00211 -0.01645 0.00152 0.00152 0.02180 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02028 0.05210 0.13495 0.16000 0.16000 Eigenvalues --- 0.19656 0.36975 0.43917 0.44553 0.44553 Eigenvalues --- 0.462131000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.02788802D-02 Quartic linear search produced a step of -0.01291. Iteration 1 RMS(Cart)= 0.00008009 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91591 -0.00000 -0.00000 0.00001 0.00001 1.91592 R2 2.71865 0.00000 -0.00001 0.00008 0.00007 2.71872 R3 1.92455 -0.00000 -0.00000 0.00001 0.00000 1.92455 R4 1.91591 -0.00000 -0.00000 0.00001 0.00001 1.91592 R5 1.92455 -0.00000 -0.00000 0.00001 0.00000 1.92455 A1 1.87333 0.00032 -0.00003 -0.00003 -0.00006 1.87327 A2 1.87226 0.00063 -0.00005 0.00000 -0.00005 1.87221 A3 1.95284 0.00029 -0.00002 -0.00005 -0.00007 1.95277 A4 1.87333 0.00032 -0.00003 -0.00003 -0.00006 1.87327 A5 1.95285 0.00029 -0.00002 -0.00005 -0.00007 1.95277 A6 1.87225 0.00063 -0.00005 0.00000 -0.00005 1.87220 D1 2.79252 -0.00195 -0.00000 0.00000 0.00000 2.79253 D2 -1.44118 -0.00083 -0.00009 -0.00004 -0.00014 -1.44132 D3 -1.44117 -0.00083 -0.00009 -0.00004 -0.00014 -1.44131 D4 0.60830 0.00030 -0.00019 -0.00008 -0.00027 0.60803 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.478747D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0139 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4386 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0184 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0139 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0184 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.3338 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 107.2726 -DE/DX = 0.0006 ! ! A3 A(3,2,5) 111.8898 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 107.3338 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 111.8898 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 107.2723 -DE/DX = 0.0006 ! ! D1 D(1,2,3,4) 159.9999 -DE/DX = -0.002 ! ! D2 D(1,2,3,6) -82.5736 -DE/DX = -0.0008 ! ! D3 D(5,2,3,4) -82.5732 -DE/DX = -0.0008 ! ! D4 D(5,2,3,6) 34.8533 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00291290 RMS(Int)= 0.00288081 Iteration 2 RMS(Cart)= 0.00001164 RMS(Int)= 0.00288078 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00288078 Iteration 1 RMS(Cart)= 0.00118957 RMS(Int)= 0.00117903 Iteration 2 RMS(Cart)= 0.00048672 RMS(Int)= 0.00131405 Iteration 3 RMS(Cart)= 0.00019941 RMS(Int)= 0.00143481 Iteration 4 RMS(Cart)= 0.00008175 RMS(Int)= 0.00149243 Iteration 5 RMS(Cart)= 0.00003352 RMS(Int)= 0.00151723 Iteration 6 RMS(Cart)= 0.00001374 RMS(Int)= 0.00152758 Iteration 7 RMS(Cart)= 0.00000564 RMS(Int)= 0.00153186 Iteration 8 RMS(Cart)= 0.00000231 RMS(Int)= 0.00153362 Iteration 9 RMS(Cart)= 0.00000095 RMS(Int)= 0.00153434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.024571 -1.043333 0.356669 2 7 0 0.141360 -0.064841 0.563878 3 7 0 1.529926 0.064840 0.917268 4 1 0 1.774723 1.043333 0.814593 5 1 0 -0.470019 0.181997 1.340078 6 1 0 1.695871 -0.181995 1.891299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013862 0.000000 3 N 1.989668 1.438686 0.000000 4 H 2.793085 1.989668 1.013862 0.000000 5 H 1.633080 1.018430 2.047504 2.461077 0.000000 6 H 2.461080 2.047505 1.018431 1.633077 2.264379 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.5490525 24.3714948 24.0578136 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4478116138 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.07D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000991 0.001231 -0.003891 Rot= 1.000000 -0.000081 0.000000 0.000318 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912481731 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000379135 0.000164430 -0.002189578 2 7 -0.000936335 -0.001015386 0.001942018 3 7 -0.000105948 0.001015354 0.002153035 4 1 0.000713607 -0.000164466 -0.002104883 5 1 -0.000208064 0.000359006 0.000053362 6 1 0.000157606 -0.000358939 0.000146045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002189578 RMS 0.001096428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002501762 RMS 0.000889036 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 162 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45192 R2 0.00288 0.29488 R3 0.00075 0.00199 0.44185 R4 0.00640 0.00288 0.00075 0.45192 R5 0.00075 0.00198 -0.00368 0.00075 0.44184 A1 -0.00713 0.04084 -0.00269 -0.00713 -0.00269 A2 0.00359 -0.02838 0.01006 0.00359 0.01007 A3 0.01021 0.05832 0.00938 0.01021 0.00939 A4 -0.00712 0.04083 -0.00269 -0.00713 -0.00269 A5 0.01021 0.05833 0.00939 0.01022 0.00939 A6 0.00359 -0.02838 0.01007 0.00360 0.01007 D1 -0.01012 -0.03483 0.00048 -0.01012 0.00049 D2 -0.00024 -0.00100 0.00041 -0.00024 0.00041 D3 -0.00024 -0.00100 0.00041 -0.00024 0.00041 D4 0.00965 0.03284 0.00033 0.00965 0.00033 A1 A2 A3 A4 A5 A1 0.16395 A2 -0.01836 0.12705 A3 -0.01585 -0.04108 0.16829 A4 0.00395 -0.01836 -0.01586 0.16395 A5 -0.01586 -0.04108 0.00830 -0.01586 0.16830 A6 -0.01835 -0.03295 -0.04108 -0.01835 -0.04109 D1 0.00707 -0.00833 -0.01200 0.00707 -0.01201 D2 0.00374 -0.00311 0.00098 0.00374 0.00098 D3 0.00375 -0.00311 0.00098 0.00375 0.00098 D4 0.00041 0.00210 0.01396 0.00041 0.01397 A6 D1 D2 D3 D4 A6 0.12705 D1 -0.00833 0.01824 D2 -0.00311 -0.00026 0.00293 D3 -0.00311 -0.00026 0.00063 0.00293 D4 0.00211 -0.01645 0.00152 0.00152 0.02180 ITU= 0 Eigenvalues --- 0.02033 0.05279 0.13481 0.16000 0.16000 Eigenvalues --- 0.19652 0.36972 0.43917 0.44553 0.44553 Eigenvalues --- 0.462141000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.05903310D-05 EMin= 2.03309872D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00394113 RMS(Int)= 0.00001756 Iteration 2 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000551 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91592 0.00023 0.00000 0.00011 0.00011 1.91603 R2 2.71872 0.00083 0.00000 0.00068 0.00068 2.71940 R3 1.92455 0.00025 0.00000 0.00031 0.00031 1.92486 R4 1.91592 0.00023 0.00000 0.00011 0.00011 1.91603 R5 1.92456 0.00025 0.00000 0.00031 0.00031 1.92486 A1 1.87042 0.00059 0.00000 0.00220 0.00219 1.87261 A2 1.86652 0.00083 0.00000 0.00411 0.00410 1.87062 A3 1.95018 0.00050 0.00000 0.00185 0.00185 1.95202 A4 1.87042 0.00059 0.00000 0.00220 0.00219 1.87260 A5 1.95018 0.00050 0.00000 0.00185 0.00185 1.95202 A6 1.86651 0.00083 0.00000 0.00411 0.00410 1.87062 D1 2.80998 -0.00250 0.00000 0.00000 0.00000 2.80998 D2 -1.43393 -0.00087 0.00000 0.00731 0.00731 -1.42662 D3 -1.43393 -0.00087 0.00000 0.00731 0.00732 -1.42661 D4 0.60535 0.00077 0.00000 0.01462 0.01463 0.61998 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.006516 0.001800 NO RMS Displacement 0.003946 0.001200 NO Predicted change in Energy=-5.262359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.024583 -1.045255 0.357631 2 7 0 0.141137 -0.066633 0.564685 3 7 0 1.529736 0.066632 0.918083 4 1 0 1.774272 1.045254 0.815444 5 1 0 -0.472512 0.185445 1.337615 6 1 0 1.699238 -0.185443 1.890327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013920 0.000000 3 N 1.991558 1.439047 0.000000 4 H 2.795657 1.991558 1.013920 0.000000 5 H 1.635735 1.018592 2.049175 2.461701 0.000000 6 H 2.461705 2.049176 1.018593 1.635732 2.271464 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.6293176 24.3544327 24.0226948 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4331620372 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.11D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000259 -0.002104 0.001022 Rot= 1.000000 0.000138 -0.000000 -0.000544 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912486930 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000456573 0.000326833 -0.001905880 2 7 -0.000450441 -0.000456315 0.001905523 3 7 -0.000515286 0.000456293 0.001888757 4 1 0.000510015 -0.000326863 -0.001892696 5 1 0.000003802 -0.000003522 0.000003416 6 1 -0.000004662 0.000003574 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905880 RMS 0.000942227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002147087 RMS 0.000720836 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 162 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.20D-06 DEPred=-5.26D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 8.4853D-01 5.7845D-02 Trust test= 9.88D-01 RLast= 1.93D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45191 R2 0.00273 0.29392 R3 0.00074 0.00182 0.44183 R4 0.00639 0.00273 0.00074 0.45191 R5 0.00074 0.00181 -0.00369 0.00074 0.44183 A1 -0.00711 0.04078 -0.00267 -0.00711 -0.00268 A2 0.00359 -0.02843 0.01007 0.00360 0.01007 A3 0.01027 0.05845 0.00945 0.01027 0.00945 A4 -0.00711 0.04078 -0.00267 -0.00711 -0.00267 A5 0.01027 0.05845 0.00945 0.01028 0.00945 A6 0.00359 -0.02843 0.01007 0.00360 0.01008 D1 -0.01013 -0.03470 0.00047 -0.01013 0.00048 D2 -0.00022 -0.00097 0.00042 -0.00022 0.00042 D3 -0.00022 -0.00097 0.00042 -0.00022 0.00042 D4 0.00969 0.03276 0.00037 0.00968 0.00037 A1 A2 A3 A4 A5 A1 0.16400 A2 -0.01834 0.12706 A3 -0.01577 -0.04104 0.16840 A4 0.00400 -0.01834 -0.01577 0.16400 A5 -0.01577 -0.04104 0.00840 -0.01577 0.16841 A6 -0.01833 -0.03294 -0.04104 -0.01833 -0.04105 D1 0.00702 -0.00835 -0.01212 0.00702 -0.01212 D2 0.00376 -0.00310 0.00101 0.00376 0.00101 D3 0.00377 -0.00311 0.00100 0.00377 0.00100 D4 0.00051 0.00214 0.01412 0.00051 0.01413 A6 D1 D2 D3 D4 A6 0.12705 D1 -0.00835 0.01830 D2 -0.00310 -0.00028 0.00294 D3 -0.00310 -0.00028 0.00064 0.00294 D4 0.00214 -0.01657 0.00156 0.00156 0.02198 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02059 0.05229 0.13468 0.16000 0.16000 Eigenvalues --- 0.19639 0.36933 0.43914 0.44553 0.44553 Eigenvalues --- 0.462111000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05877772D-02 Quartic linear search produced a step of -0.01279. Iteration 1 RMS(Cart)= 0.00007990 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91603 -0.00000 -0.00000 0.00001 0.00001 1.91604 R2 2.71940 0.00000 -0.00001 0.00008 0.00007 2.71948 R3 1.92486 -0.00000 -0.00000 0.00001 0.00000 1.92486 R4 1.91603 -0.00000 -0.00000 0.00001 0.00001 1.91604 R5 1.92486 -0.00000 -0.00000 0.00001 0.00000 1.92487 A1 1.87261 0.00035 -0.00003 -0.00003 -0.00006 1.87255 A2 1.87062 0.00070 -0.00005 0.00000 -0.00005 1.87057 A3 1.95202 0.00031 -0.00002 -0.00005 -0.00007 1.95195 A4 1.87260 0.00035 -0.00003 -0.00003 -0.00006 1.87255 A5 1.95202 0.00031 -0.00002 -0.00005 -0.00007 1.95195 A6 1.87062 0.00070 -0.00005 0.00000 -0.00005 1.87057 D1 2.80998 -0.00215 -0.00000 0.00000 0.00000 2.80998 D2 -1.42662 -0.00091 -0.00009 -0.00004 -0.00014 -1.42675 D3 -1.42661 -0.00091 -0.00009 -0.00004 -0.00014 -1.42675 D4 0.61998 0.00033 -0.00019 -0.00008 -0.00027 0.61970 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.766370D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0139 -DE/DX = 0.0 ! ! R2 R(2,3) 1.439 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0186 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0139 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0186 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.2924 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 107.1788 -DE/DX = 0.0007 ! ! A3 A(3,2,5) 111.8427 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 107.2923 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 111.8428 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 107.1784 -DE/DX = 0.0007 ! ! D1 D(1,2,3,4) 160.9999 -DE/DX = -0.0021 ! ! D2 D(1,2,3,6) -81.7393 -DE/DX = -0.0009 ! ! D3 D(5,2,3,4) -81.7388 -DE/DX = -0.0009 ! ! D4 D(5,2,3,6) 35.522 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00291401 RMS(Int)= 0.00288298 Iteration 2 RMS(Cart)= 0.00001167 RMS(Int)= 0.00288295 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00288295 Iteration 1 RMS(Cart)= 0.00119180 RMS(Int)= 0.00118168 Iteration 2 RMS(Cart)= 0.00048837 RMS(Int)= 0.00131707 Iteration 3 RMS(Cart)= 0.00020038 RMS(Int)= 0.00143835 Iteration 4 RMS(Cart)= 0.00008227 RMS(Int)= 0.00149631 Iteration 5 RMS(Cart)= 0.00003378 RMS(Int)= 0.00152130 Iteration 6 RMS(Cart)= 0.00001387 RMS(Int)= 0.00153175 Iteration 7 RMS(Cart)= 0.00000570 RMS(Int)= 0.00153607 Iteration 8 RMS(Cart)= 0.00000234 RMS(Int)= 0.00153785 Iteration 9 RMS(Cart)= 0.00000096 RMS(Int)= 0.00153858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.024358 -1.045896 0.362854 2 7 0 0.141815 -0.065617 0.561560 3 7 0 1.530634 0.065615 0.915015 4 1 0 1.771578 1.045895 0.819923 5 1 0 -0.469303 0.186253 1.336564 6 1 0 1.696923 -0.186251 1.887870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013925 0.000000 3 N 1.989557 1.439086 0.000000 4 H 2.794617 1.989557 1.013926 0.000000 5 H 1.632261 1.018594 2.047438 2.455087 0.000000 6 H 2.455091 2.047440 1.018595 1.632258 2.266105 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.4316277 24.3815854 24.0391527 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4425896627 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.06D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000993 0.001207 -0.003901 Rot= 1.000000 -0.000079 0.000000 0.000312 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912415284 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000421860 0.000172240 -0.002365974 2 7 -0.000979637 -0.001034211 0.002121840 3 7 -0.000153884 0.001034179 0.002331680 4 1 0.000760403 -0.000172256 -0.002280242 5 1 -0.000207403 0.000363130 0.000049963 6 1 0.000158662 -0.000363082 0.000142734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002365974 RMS 0.001179195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002696921 RMS 0.000952107 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 163 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45191 R2 0.00273 0.29392 R3 0.00074 0.00182 0.44183 R4 0.00639 0.00273 0.00074 0.45191 R5 0.00074 0.00181 -0.00369 0.00074 0.44183 A1 -0.00711 0.04078 -0.00267 -0.00711 -0.00268 A2 0.00359 -0.02843 0.01007 0.00360 0.01007 A3 0.01027 0.05845 0.00945 0.01027 0.00945 A4 -0.00711 0.04078 -0.00267 -0.00711 -0.00267 A5 0.01027 0.05845 0.00945 0.01028 0.00945 A6 0.00359 -0.02843 0.01007 0.00360 0.01008 D1 -0.01013 -0.03470 0.00047 -0.01013 0.00048 D2 -0.00022 -0.00097 0.00042 -0.00022 0.00042 D3 -0.00022 -0.00097 0.00042 -0.00022 0.00042 D4 0.00969 0.03276 0.00037 0.00968 0.00037 A1 A2 A3 A4 A5 A1 0.16400 A2 -0.01834 0.12706 A3 -0.01577 -0.04104 0.16840 A4 0.00400 -0.01834 -0.01577 0.16400 A5 -0.01577 -0.04104 0.00840 -0.01577 0.16841 A6 -0.01833 -0.03294 -0.04104 -0.01833 -0.04105 D1 0.00702 -0.00835 -0.01212 0.00702 -0.01212 D2 0.00376 -0.00310 0.00101 0.00376 0.00101 D3 0.00377 -0.00311 0.00100 0.00377 0.00100 D4 0.00051 0.00214 0.01412 0.00051 0.01413 A6 D1 D2 D3 D4 A6 0.12705 D1 -0.00835 0.01830 D2 -0.00310 -0.00028 0.00294 D3 -0.00310 -0.00028 0.00064 0.00294 D4 0.00214 -0.01657 0.00156 0.00156 0.02198 ITU= 0 Eigenvalues --- 0.02064 0.05298 0.13454 0.16000 0.16000 Eigenvalues --- 0.19635 0.36930 0.43915 0.44553 0.44553 Eigenvalues --- 0.462111000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.06965697D-05 EMin= 2.06406872D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00393620 RMS(Int)= 0.00001748 Iteration 2 RMS(Cart)= 0.00001544 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000545 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91604 0.00023 0.00000 0.00011 0.00011 1.91615 R2 2.71948 0.00083 0.00000 0.00071 0.00071 2.72018 R3 1.92486 0.00025 0.00000 0.00030 0.00030 1.92517 R4 1.91604 0.00023 0.00000 0.00011 0.00011 1.91615 R5 1.92487 0.00025 0.00000 0.00030 0.00030 1.92517 A1 1.86969 0.00063 0.00000 0.00220 0.00219 1.87188 A2 1.86486 0.00090 0.00000 0.00413 0.00411 1.86898 A3 1.94936 0.00053 0.00000 0.00184 0.00183 1.95119 A4 1.86969 0.00063 0.00000 0.00219 0.00219 1.87188 A5 1.94936 0.00053 0.00000 0.00184 0.00183 1.95119 A6 1.86486 0.00090 0.00000 0.00413 0.00411 1.86897 D1 2.82743 -0.00270 0.00000 0.00000 0.00000 2.82743 D2 -1.41936 -0.00095 0.00000 0.00729 0.00730 -1.41207 D3 -1.41936 -0.00095 0.00000 0.00729 0.00730 -1.41206 D4 0.61704 0.00080 0.00000 0.01459 0.01459 0.63163 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.006487 0.001800 NO RMS Displacement 0.003941 0.001200 NO Predicted change in Energy=-5.312662D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.024382 -1.047807 0.363819 2 7 0 0.141586 -0.067402 0.562376 3 7 0 1.530446 0.067401 0.915841 4 1 0 1.771138 1.047807 0.820783 5 1 0 -0.471793 0.189686 1.334085 6 1 0 1.700295 -0.189684 1.886883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013985 0.000000 3 N 1.991459 1.439459 0.000000 4 H 2.797196 1.991458 1.013985 0.000000 5 H 1.634925 1.018755 2.049108 2.455726 0.000000 6 H 2.455730 2.049109 1.018756 1.634923 2.273208 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.5108393 24.3643089 24.0037170 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4277665077 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.10D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000262 -0.002094 0.001035 Rot= 1.000000 0.000138 -0.000000 -0.000541 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912420534 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000499788 0.000337687 -0.002080703 2 7 -0.000493392 -0.000471284 0.002080361 3 7 -0.000561138 0.000471267 0.002062854 4 1 0.000555621 -0.000337707 -0.002066894 5 1 0.000003933 -0.000003531 0.000003505 6 1 -0.000004812 0.000003569 0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080703 RMS 0.001026694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002339430 RMS 0.000785822 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 163 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.25D-06 DEPred=-5.31D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 8.4853D-01 5.7729D-02 Trust test= 9.88D-01 RLast= 1.92D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45190 R2 0.00259 0.29298 R3 0.00073 0.00165 0.44182 R4 0.00638 0.00259 0.00073 0.45190 R5 0.00073 0.00165 -0.00371 0.00073 0.44182 A1 -0.00709 0.04072 -0.00265 -0.00710 -0.00266 A2 0.00360 -0.02848 0.01007 0.00360 0.01007 A3 0.01033 0.05857 0.00952 0.01033 0.00952 A4 -0.00709 0.04072 -0.00265 -0.00709 -0.00265 A5 0.01033 0.05857 0.00952 0.01033 0.00952 A6 0.00360 -0.02848 0.01008 0.00360 0.01008 D1 -0.01015 -0.03458 0.00046 -0.01015 0.00046 D2 -0.00021 -0.00095 0.00043 -0.00021 0.00043 D3 -0.00021 -0.00095 0.00044 -0.00021 0.00044 D4 0.00973 0.03268 0.00042 0.00972 0.00041 A1 A2 A3 A4 A5 A1 0.16405 A2 -0.01832 0.12707 A3 -0.01568 -0.04099 0.16850 A4 0.00405 -0.01832 -0.01568 0.16405 A5 -0.01568 -0.04100 0.00851 -0.01568 0.16851 A6 -0.01831 -0.03294 -0.04100 -0.01831 -0.04101 D1 0.00696 -0.00838 -0.01223 0.00696 -0.01224 D2 0.00377 -0.00310 0.00103 0.00378 0.00103 D3 0.00378 -0.00310 0.00102 0.00378 0.00102 D4 0.00060 0.00218 0.01428 0.00060 0.01429 A6 D1 D2 D3 D4 A6 0.12706 D1 -0.00838 0.01837 D2 -0.00310 -0.00031 0.00294 D3 -0.00310 -0.00031 0.00064 0.00294 D4 0.00218 -0.01668 0.00159 0.00159 0.02217 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02089 0.05249 0.13441 0.16000 0.16000 Eigenvalues --- 0.19622 0.36890 0.43913 0.44553 0.44553 Eigenvalues --- 0.462081000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.08933330D-02 Quartic linear search produced a step of -0.01268. Iteration 1 RMS(Cart)= 0.00007974 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91615 -0.00000 -0.00000 0.00001 0.00001 1.91616 R2 2.72018 0.00000 -0.00001 0.00008 0.00007 2.72026 R3 1.92517 -0.00000 -0.00000 0.00001 0.00000 1.92517 R4 1.91615 -0.00000 -0.00000 0.00001 0.00001 1.91616 R5 1.92517 -0.00000 -0.00000 0.00001 0.00000 1.92517 A1 1.87188 0.00038 -0.00003 -0.00003 -0.00006 1.87182 A2 1.86898 0.00077 -0.00005 0.00001 -0.00005 1.86893 A3 1.95119 0.00034 -0.00002 -0.00005 -0.00008 1.95111 A4 1.87188 0.00038 -0.00003 -0.00003 -0.00006 1.87182 A5 1.95119 0.00034 -0.00002 -0.00005 -0.00008 1.95111 A6 1.86897 0.00077 -0.00005 0.00001 -0.00005 1.86892 D1 2.82743 -0.00234 -0.00000 0.00000 0.00000 2.82743 D2 -1.41207 -0.00099 -0.00009 -0.00004 -0.00013 -1.41220 D3 -1.41206 -0.00099 -0.00009 -0.00004 -0.00013 -1.41219 D4 0.63163 0.00035 -0.00019 -0.00008 -0.00027 0.63136 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-2.052403D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.014 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4395 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0188 -DE/DX = 0.0 ! ! R4 R(3,4) 1.014 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0188 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.2509 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 107.0845 -DE/DX = 0.0008 ! ! A3 A(3,2,5) 111.7947 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 107.2508 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 111.7947 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 107.0841 -DE/DX = 0.0008 ! ! D1 D(1,2,3,4) 161.9999 -DE/DX = -0.0023 ! ! D2 D(1,2,3,6) -80.9054 -DE/DX = -0.001 ! ! D3 D(5,2,3,4) -80.905 -DE/DX = -0.001 ! ! D4 D(5,2,3,6) 36.1897 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00291508 RMS(Int)= 0.00288515 Iteration 2 RMS(Cart)= 0.00001170 RMS(Int)= 0.00288513 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00288513 Iteration 1 RMS(Cart)= 0.00119403 RMS(Int)= 0.00118435 Iteration 2 RMS(Cart)= 0.00049001 RMS(Int)= 0.00132010 Iteration 3 RMS(Cart)= 0.00020136 RMS(Int)= 0.00144190 Iteration 4 RMS(Cart)= 0.00008279 RMS(Int)= 0.00150021 Iteration 5 RMS(Cart)= 0.00003405 RMS(Int)= 0.00152539 Iteration 6 RMS(Cart)= 0.00001400 RMS(Int)= 0.00153594 Iteration 7 RMS(Cart)= 0.00000576 RMS(Int)= 0.00154030 Iteration 8 RMS(Cart)= 0.00000237 RMS(Int)= 0.00154211 Iteration 9 RMS(Cart)= 0.00000097 RMS(Int)= 0.00154285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.024140 -1.048401 0.369060 2 7 0 0.142266 -0.066406 0.559244 3 7 0 1.531345 0.066404 0.912765 4 1 0 1.768419 1.048401 0.825270 5 1 0 -0.468584 0.190479 1.333027 6 1 0 1.697982 -0.190477 1.884419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.013990 0.000000 3 N 1.989457 1.439498 0.000000 4 H 2.796064 1.989456 1.013990 0.000000 5 H 1.631436 1.018757 2.047371 2.449087 0.000000 6 H 2.449092 2.047372 1.018758 1.631434 2.267855 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.3136773 24.3912090 24.0204275 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4372081617 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.04D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000996 0.001182 -0.003910 Rot= 1.000000 -0.000078 0.000000 0.000305 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912343112 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000464484 0.000176658 -0.002540916 2 7 -0.001022878 -0.001048217 0.002300268 3 7 -0.000201213 0.001048189 0.002509081 4 1 0.000806596 -0.000176656 -0.002454276 5 1 -0.000206725 0.000367229 0.000046492 6 1 0.000159737 -0.000367202 0.000139351 ------------------------------------------------------------------- Cartesian Forces: Max 0.002540916 RMS 0.001261369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002889896 RMS 0.001014924 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 164 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45190 R2 0.00259 0.29298 R3 0.00073 0.00165 0.44182 R4 0.00638 0.00259 0.00073 0.45190 R5 0.00073 0.00165 -0.00371 0.00073 0.44182 A1 -0.00709 0.04072 -0.00265 -0.00710 -0.00266 A2 0.00360 -0.02848 0.01007 0.00360 0.01007 A3 0.01033 0.05857 0.00952 0.01033 0.00952 A4 -0.00709 0.04072 -0.00265 -0.00709 -0.00265 A5 0.01033 0.05857 0.00952 0.01033 0.00952 A6 0.00360 -0.02848 0.01008 0.00360 0.01008 D1 -0.01015 -0.03458 0.00046 -0.01015 0.00046 D2 -0.00021 -0.00095 0.00043 -0.00021 0.00043 D3 -0.00021 -0.00095 0.00044 -0.00021 0.00044 D4 0.00973 0.03268 0.00042 0.00972 0.00041 A1 A2 A3 A4 A5 A1 0.16405 A2 -0.01832 0.12707 A3 -0.01568 -0.04099 0.16850 A4 0.00405 -0.01832 -0.01568 0.16405 A5 -0.01568 -0.04100 0.00851 -0.01568 0.16851 A6 -0.01831 -0.03294 -0.04100 -0.01831 -0.04101 D1 0.00696 -0.00838 -0.01223 0.00696 -0.01224 D2 0.00377 -0.00310 0.00103 0.00378 0.00103 D3 0.00378 -0.00310 0.00102 0.00378 0.00102 D4 0.00060 0.00218 0.01428 0.00060 0.01429 A6 D1 D2 D3 D4 A6 0.12706 D1 -0.00838 0.01837 D2 -0.00310 -0.00031 0.00294 D3 -0.00310 -0.00031 0.00064 0.00294 D4 0.00218 -0.01668 0.00159 0.00159 0.02217 ITU= 0 Eigenvalues --- 0.02095 0.05318 0.13427 0.16000 0.16000 Eigenvalues --- 0.19618 0.36887 0.43913 0.44553 0.44553 Eigenvalues --- 0.462081000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08063741D-05 EMin= 2.09470445D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00393276 RMS(Int)= 0.00001742 Iteration 2 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91616 0.00023 0.00000 0.00011 0.00011 1.91628 R2 2.72026 0.00083 0.00000 0.00073 0.00073 2.72098 R3 1.92517 0.00025 0.00000 0.00030 0.00030 1.92547 R4 1.91616 0.00023 0.00000 0.00011 0.00011 1.91628 R5 1.92517 0.00025 0.00000 0.00030 0.00030 1.92547 A1 1.86897 0.00066 0.00000 0.00220 0.00219 1.87116 A2 1.86320 0.00096 0.00000 0.00414 0.00413 1.86733 A3 1.94852 0.00056 0.00000 0.00182 0.00181 1.95033 A4 1.86897 0.00066 0.00000 0.00219 0.00219 1.87116 A5 1.94852 0.00056 0.00000 0.00182 0.00181 1.95033 A6 1.86320 0.00096 0.00000 0.00414 0.00413 1.86732 D1 2.84488 -0.00289 0.00000 0.00000 0.00000 2.84488 D2 -1.40480 -0.00103 0.00000 0.00728 0.00728 -1.39752 D3 -1.40479 -0.00103 0.00000 0.00728 0.00728 -1.39751 D4 0.62871 0.00083 0.00000 0.01456 0.01456 0.64327 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.006461 0.001800 NO RMS Displacement 0.003938 0.001200 NO Predicted change in Energy=-5.364772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.024177 -1.050303 0.370027 2 7 0 0.142029 -0.068184 0.560070 3 7 0 1.531159 0.068183 0.913603 4 1 0 1.767989 1.050303 0.826138 5 1 0 -0.471072 0.193898 1.330531 6 1 0 1.701360 -0.193896 1.883417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014050 0.000000 3 N 1.991370 1.439883 0.000000 4 H 2.798651 1.991370 1.014051 0.000000 5 H 1.634111 1.018916 2.049039 2.449742 0.000000 6 H 2.449747 2.049040 1.018917 1.634108 2.274978 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.3919444 24.3737262 23.9846788 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4222172795 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.08D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000265 -0.002084 0.001048 Rot= 1.000000 0.000137 -0.000000 -0.000539 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912348416 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000542913 0.000345161 -0.002253996 2 7 -0.000536370 -0.000481448 0.002253640 3 7 -0.000606221 0.000481433 0.002235595 4 1 0.000600578 -0.000345172 -0.002239704 5 1 0.000004062 -0.000003534 0.000003592 6 1 -0.000004962 0.000003560 0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253996 RMS 0.001110208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002529470 RMS 0.000850105 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 164 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.30D-06 DEPred=-5.36D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 8.4853D-01 5.7635D-02 Trust test= 9.89D-01 RLast= 1.92D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45190 R2 0.00244 0.29205 R3 0.00073 0.00150 0.44182 R4 0.00637 0.00245 0.00072 0.45190 R5 0.00072 0.00150 -0.00371 0.00072 0.44181 A1 -0.00707 0.04066 -0.00263 -0.00708 -0.00263 A2 0.00360 -0.02852 0.01008 0.00361 0.01008 A3 0.01039 0.05869 0.00958 0.01039 0.00958 A4 -0.00707 0.04066 -0.00263 -0.00707 -0.00263 A5 0.01039 0.05869 0.00958 0.01039 0.00958 A6 0.00360 -0.02853 0.01008 0.00361 0.01009 D1 -0.01016 -0.03446 0.00044 -0.01016 0.00044 D2 -0.00020 -0.00093 0.00045 -0.00020 0.00045 D3 -0.00020 -0.00093 0.00045 -0.00020 0.00045 D4 0.00976 0.03260 0.00046 0.00976 0.00046 A1 A2 A3 A4 A5 A1 0.16410 A2 -0.01830 0.12708 A3 -0.01559 -0.04095 0.16860 A4 0.00410 -0.01830 -0.01559 0.16410 A5 -0.01560 -0.04096 0.00861 -0.01560 0.16861 A6 -0.01829 -0.03293 -0.04096 -0.01829 -0.04096 D1 0.00690 -0.00840 -0.01235 0.00690 -0.01235 D2 0.00379 -0.00309 0.00105 0.00379 0.00105 D3 0.00380 -0.00309 0.00105 0.00380 0.00105 D4 0.00070 0.00223 0.01444 0.00070 0.01445 A6 D1 D2 D3 D4 A6 0.12707 D1 -0.00840 0.01844 D2 -0.00309 -0.00033 0.00295 D3 -0.00309 -0.00033 0.00065 0.00295 D4 0.00223 -0.01680 0.00163 0.00162 0.02235 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02120 0.05269 0.13414 0.16000 0.16000 Eigenvalues --- 0.19605 0.36848 0.43912 0.44553 0.44553 Eigenvalues --- 0.462061000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.11954394D-02 Quartic linear search produced a step of -0.01257. Iteration 1 RMS(Cart)= 0.00007962 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91628 -0.00000 -0.00000 0.00001 0.00001 1.91628 R2 2.72098 0.00000 -0.00001 0.00008 0.00008 2.72106 R3 1.92547 -0.00000 -0.00000 0.00001 0.00000 1.92548 R4 1.91628 -0.00000 -0.00000 0.00001 0.00001 1.91628 R5 1.92547 -0.00000 -0.00000 0.00001 0.00000 1.92548 A1 1.87116 0.00041 -0.00003 -0.00003 -0.00006 1.87110 A2 1.86733 0.00083 -0.00005 0.00001 -0.00005 1.86728 A3 1.95033 0.00037 -0.00002 -0.00005 -0.00008 1.95026 A4 1.87116 0.00041 -0.00003 -0.00003 -0.00006 1.87110 A5 1.95033 0.00037 -0.00002 -0.00005 -0.00008 1.95026 A6 1.86732 0.00083 -0.00005 0.00001 -0.00005 1.86728 D1 2.84488 -0.00253 -0.00000 0.00000 0.00000 2.84489 D2 -1.39752 -0.00107 -0.00009 -0.00004 -0.00013 -1.39765 D3 -1.39751 -0.00107 -0.00009 -0.00004 -0.00013 -1.39764 D4 0.64327 0.00038 -0.00018 -0.00008 -0.00027 0.64300 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000150 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-2.337404D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0141 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4399 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0189 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0141 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0189 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.2094 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 106.99 -DE/DX = 0.0008 ! ! A3 A(3,2,5) 111.7458 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 107.2094 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 111.7458 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 106.9896 -DE/DX = 0.0008 ! ! D1 D(1,2,3,4) 162.9999 -DE/DX = -0.0025 ! ! D2 D(1,2,3,6) -80.0719 -DE/DX = -0.0011 ! ! D3 D(5,2,3,4) -80.0714 -DE/DX = -0.0011 ! ! D4 D(5,2,3,6) 36.8567 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00291609 RMS(Int)= 0.00288733 Iteration 2 RMS(Cart)= 0.00001173 RMS(Int)= 0.00288731 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00288731 Iteration 1 RMS(Cart)= 0.00119623 RMS(Int)= 0.00118702 Iteration 2 RMS(Cart)= 0.00049165 RMS(Int)= 0.00132314 Iteration 3 RMS(Cart)= 0.00020233 RMS(Int)= 0.00144547 Iteration 4 RMS(Cart)= 0.00008331 RMS(Int)= 0.00150413 Iteration 5 RMS(Cart)= 0.00003431 RMS(Int)= 0.00152950 Iteration 6 RMS(Cart)= 0.00001413 RMS(Int)= 0.00154014 Iteration 7 RMS(Cart)= 0.00000582 RMS(Int)= 0.00154455 Iteration 8 RMS(Cart)= 0.00000240 RMS(Int)= 0.00154638 Iteration 9 RMS(Cart)= 0.00000099 RMS(Int)= 0.00154713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.023917 -1.050849 0.375288 2 7 0 0.142712 -0.067208 0.556931 3 7 0 1.532059 0.067207 0.910520 4 1 0 1.765246 1.050849 0.830634 5 1 0 -0.467862 0.194676 1.329466 6 1 0 1.699050 -0.194675 1.880947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014056 0.000000 3 N 1.989368 1.439923 0.000000 4 H 2.797424 1.989368 1.014056 0.000000 5 H 1.630606 1.018918 2.047303 2.443080 0.000000 6 H 2.443085 2.047304 1.018919 1.630604 2.269633 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.1953335 24.4003692 24.0016424 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4316727700 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.03D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000998 0.001157 -0.003919 Rot= 1.000000 -0.000076 0.000000 0.000299 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912265273 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000506986 0.000177714 -0.002714287 2 7 -0.001066041 -0.001057455 0.002477192 3 7 -0.000247892 0.001057434 0.002685130 4 1 0.000852150 -0.000177701 -0.002626877 5 1 -0.000206032 0.000371300 0.000042946 6 1 0.000160831 -0.000371291 0.000135896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002714287 RMS 0.001342866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003080618 RMS 0.001077385 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 165 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45190 R2 0.00244 0.29205 R3 0.00073 0.00150 0.44182 R4 0.00637 0.00245 0.00072 0.45190 R5 0.00072 0.00150 -0.00371 0.00072 0.44181 A1 -0.00707 0.04066 -0.00263 -0.00708 -0.00263 A2 0.00360 -0.02852 0.01008 0.00361 0.01008 A3 0.01039 0.05869 0.00958 0.01039 0.00958 A4 -0.00707 0.04066 -0.00263 -0.00707 -0.00263 A5 0.01039 0.05869 0.00958 0.01039 0.00958 A6 0.00360 -0.02853 0.01008 0.00361 0.01009 D1 -0.01016 -0.03446 0.00044 -0.01016 0.00044 D2 -0.00020 -0.00093 0.00045 -0.00020 0.00045 D3 -0.00020 -0.00093 0.00045 -0.00020 0.00045 D4 0.00976 0.03260 0.00046 0.00976 0.00046 A1 A2 A3 A4 A5 A1 0.16410 A2 -0.01830 0.12708 A3 -0.01559 -0.04095 0.16860 A4 0.00410 -0.01830 -0.01559 0.16410 A5 -0.01560 -0.04096 0.00861 -0.01560 0.16861 A6 -0.01829 -0.03293 -0.04096 -0.01829 -0.04096 D1 0.00690 -0.00840 -0.01235 0.00690 -0.01235 D2 0.00379 -0.00309 0.00105 0.00379 0.00105 D3 0.00380 -0.00309 0.00105 0.00380 0.00105 D4 0.00070 0.00223 0.01444 0.00070 0.01445 A6 D1 D2 D3 D4 A6 0.12707 D1 -0.00840 0.01844 D2 -0.00309 -0.00033 0.00295 D3 -0.00309 -0.00033 0.00065 0.00295 D4 0.00223 -0.01680 0.00163 0.00162 0.02235 ITU= 0 Eigenvalues --- 0.02125 0.05337 0.13400 0.16000 0.16000 Eigenvalues --- 0.19601 0.36845 0.43913 0.44553 0.44553 Eigenvalues --- 0.462071000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09195531D-05 EMin= 2.12499501D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00393073 RMS(Int)= 0.00001736 Iteration 2 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91629 0.00023 0.00000 0.00012 0.00012 1.91640 R2 2.72106 0.00083 0.00000 0.00075 0.00075 2.72181 R3 1.92548 0.00025 0.00000 0.00030 0.00030 1.92577 R4 1.91629 0.00023 0.00000 0.00012 0.00012 1.91640 R5 1.92548 0.00025 0.00000 0.00030 0.00030 1.92578 A1 1.86825 0.00070 0.00000 0.00220 0.00219 1.87044 A2 1.86153 0.00103 0.00000 0.00415 0.00414 1.86567 A3 1.94767 0.00059 0.00000 0.00180 0.00179 1.94946 A4 1.86825 0.00070 0.00000 0.00220 0.00219 1.87043 A5 1.94767 0.00059 0.00000 0.00180 0.00179 1.94946 A6 1.86153 0.00103 0.00000 0.00415 0.00414 1.86567 D1 2.86234 -0.00308 0.00000 0.00000 0.00000 2.86234 D2 -1.39024 -0.00111 0.00000 0.00727 0.00727 -1.38297 D3 -1.39024 -0.00111 0.00000 0.00727 0.00727 -1.38297 D4 0.64037 0.00086 0.00000 0.01453 0.01454 0.65491 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.006436 0.001800 NO RMS Displacement 0.003936 0.001200 NO Predicted change in Energy=-5.418590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.023967 -1.052743 0.376258 2 7 0 0.142468 -0.068982 0.557766 3 7 0 1.531875 0.068980 0.911370 4 1 0 1.764827 1.052743 0.831510 5 1 0 -0.470348 0.198082 1.326953 6 1 0 1.702435 -0.198080 1.879929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014117 0.000000 3 N 1.991294 1.440319 0.000000 4 H 2.800020 1.991293 1.014117 0.000000 5 H 1.633291 1.019075 2.048969 2.443750 0.000000 6 H 2.443756 2.048970 1.019077 1.633289 2.276778 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.2727604 24.3826874 23.9655843 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4165196280 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.07D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000269 -0.002076 0.001062 Rot= 1.000000 0.000136 0.000000 -0.000536 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912270631 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000585927 0.000349288 -0.002425648 2 7 -0.000579358 -0.000486869 0.002425251 3 7 -0.000650499 0.000486854 0.002406877 4 1 0.000644851 -0.000349294 -0.002411028 5 1 0.000004191 -0.000003530 0.000003676 6 1 -0.000005113 0.000003551 0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425648 RMS 0.001192752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002717148 RMS 0.000913661 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 165 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.36D-06 DEPred=-5.42D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 8.4853D-01 5.7563D-02 Trust test= 9.89D-01 RLast= 1.92D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45189 R2 0.00230 0.29112 R3 0.00072 0.00136 0.44181 R4 0.00636 0.00231 0.00072 0.45189 R5 0.00072 0.00135 -0.00372 0.00072 0.44181 A1 -0.00705 0.04060 -0.00261 -0.00706 -0.00261 A2 0.00361 -0.02857 0.01009 0.00362 0.01009 A3 0.01045 0.05880 0.00965 0.01045 0.00965 A4 -0.00705 0.04060 -0.00261 -0.00706 -0.00261 A5 0.01045 0.05880 0.00965 0.01045 0.00965 A6 0.00361 -0.02857 0.01009 0.00362 0.01010 D1 -0.01018 -0.03434 0.00041 -0.01018 0.00042 D2 -0.00019 -0.00092 0.00046 -0.00019 0.00046 D3 -0.00019 -0.00092 0.00046 -0.00019 0.00046 D4 0.00980 0.03251 0.00051 0.00980 0.00050 A1 A2 A3 A4 A5 A1 0.16415 A2 -0.01827 0.12709 A3 -0.01551 -0.04091 0.16870 A4 0.00415 -0.01827 -0.01551 0.16415 A5 -0.01551 -0.04091 0.00871 -0.01551 0.16871 A6 -0.01827 -0.03292 -0.04092 -0.01827 -0.04092 D1 0.00683 -0.00843 -0.01246 0.00683 -0.01247 D2 0.00381 -0.00308 0.00107 0.00381 0.00107 D3 0.00382 -0.00308 0.00107 0.00382 0.00107 D4 0.00079 0.00227 0.01460 0.00079 0.01460 A6 D1 D2 D3 D4 A6 0.12708 D1 -0.00843 0.01852 D2 -0.00308 -0.00035 0.00295 D3 -0.00308 -0.00035 0.00065 0.00295 D4 0.00227 -0.01692 0.00166 0.00165 0.02253 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.05288 0.13388 0.16000 0.16000 Eigenvalues --- 0.19588 0.36806 0.43912 0.44553 0.44553 Eigenvalues --- 0.462051000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.14939714D-02 Quartic linear search produced a step of -0.01246. Iteration 1 RMS(Cart)= 0.00007952 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91640 -0.00000 -0.00000 0.00001 0.00001 1.91641 R2 2.72181 0.00000 -0.00001 0.00009 0.00008 2.72189 R3 1.92577 -0.00000 -0.00000 0.00001 0.00000 1.92578 R4 1.91640 -0.00000 -0.00000 0.00001 0.00001 1.91641 R5 1.92578 -0.00000 -0.00000 0.00001 0.00000 1.92578 A1 1.87044 0.00044 -0.00003 -0.00003 -0.00006 1.87037 A2 1.86567 0.00089 -0.00005 0.00001 -0.00004 1.86563 A3 1.94946 0.00040 -0.00002 -0.00005 -0.00008 1.94939 A4 1.87043 0.00044 -0.00003 -0.00003 -0.00006 1.87037 A5 1.94946 0.00040 -0.00002 -0.00005 -0.00008 1.94939 A6 1.86567 0.00089 -0.00005 0.00001 -0.00004 1.86562 D1 2.86234 -0.00272 -0.00000 0.00000 0.00000 2.86234 D2 -1.38297 -0.00116 -0.00009 -0.00004 -0.00013 -1.38311 D3 -1.38297 -0.00116 -0.00009 -0.00004 -0.00013 -1.38310 D4 0.65491 0.00041 -0.00018 -0.00008 -0.00026 0.65464 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000152 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-2.621943D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0141 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4403 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0191 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0141 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0191 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.1681 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 106.8952 -DE/DX = 0.0009 ! ! A3 A(3,2,5) 111.6961 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 107.168 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 111.6961 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 106.8948 -DE/DX = 0.0009 ! ! D1 D(1,2,3,4) 163.9999 -DE/DX = -0.0027 ! ! D2 D(1,2,3,6) -79.2386 -DE/DX = -0.0012 ! ! D3 D(5,2,3,4) -79.2381 -DE/DX = -0.0012 ! ! D4 D(5,2,3,6) 37.5234 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00291705 RMS(Int)= 0.00288952 Iteration 2 RMS(Cart)= 0.00001176 RMS(Int)= 0.00288949 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00288949 Iteration 1 RMS(Cart)= 0.00119842 RMS(Int)= 0.00118970 Iteration 2 RMS(Cart)= 0.00049328 RMS(Int)= 0.00132618 Iteration 3 RMS(Cart)= 0.00020331 RMS(Int)= 0.00144904 Iteration 4 RMS(Cart)= 0.00008384 RMS(Int)= 0.00150806 Iteration 5 RMS(Cart)= 0.00003458 RMS(Int)= 0.00153362 Iteration 6 RMS(Cart)= 0.00001427 RMS(Int)= 0.00154436 Iteration 7 RMS(Cart)= 0.00000588 RMS(Int)= 0.00154882 Iteration 8 RMS(Cart)= 0.00000243 RMS(Int)= 0.00155066 Iteration 9 RMS(Cart)= 0.00000100 RMS(Int)= 0.00155143 Iteration 10 RMS(Cart)= 0.00000041 RMS(Int)= 0.00155174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.023690 -1.053241 0.381537 2 7 0 0.143153 -0.068026 0.554621 3 7 0 1.532776 0.068024 0.908280 4 1 0 1.762059 1.053241 0.836014 5 1 0 -0.467139 0.198846 1.325881 6 1 0 1.700129 -0.198844 1.877453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014122 0.000000 3 N 1.989292 1.440360 0.000000 4 H 2.798699 1.989291 1.014123 0.000000 5 H 1.629772 1.019078 2.047234 2.437065 0.000000 6 H 2.437070 2.047235 1.019079 1.629769 2.271440 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.0767071 24.4090711 23.9828029 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4259896024 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.01D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001000 0.001133 -0.003928 Rot= 1.000000 -0.000074 0.000000 0.000293 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912181817 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000549343 0.000175427 -0.002886014 2 7 -0.001109158 -0.001062030 0.002652522 3 7 -0.000293852 0.001062018 0.002859758 4 1 0.000897050 -0.000175413 -0.002797973 5 1 -0.000205343 0.000375371 0.000039327 6 1 0.000161958 -0.000375372 0.000132381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002886014 RMS 0.001423639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003269069 RMS 0.001139433 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 166 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45189 R2 0.00230 0.29112 R3 0.00072 0.00136 0.44181 R4 0.00636 0.00231 0.00072 0.45189 R5 0.00072 0.00135 -0.00372 0.00072 0.44181 A1 -0.00705 0.04060 -0.00261 -0.00706 -0.00261 A2 0.00361 -0.02857 0.01009 0.00362 0.01009 A3 0.01045 0.05880 0.00965 0.01045 0.00965 A4 -0.00705 0.04060 -0.00261 -0.00706 -0.00261 A5 0.01045 0.05880 0.00965 0.01045 0.00965 A6 0.00361 -0.02857 0.01009 0.00362 0.01010 D1 -0.01018 -0.03434 0.00041 -0.01018 0.00042 D2 -0.00019 -0.00092 0.00046 -0.00019 0.00046 D3 -0.00019 -0.00092 0.00046 -0.00019 0.00046 D4 0.00980 0.03251 0.00051 0.00980 0.00050 A1 A2 A3 A4 A5 A1 0.16415 A2 -0.01827 0.12709 A3 -0.01551 -0.04091 0.16870 A4 0.00415 -0.01827 -0.01551 0.16415 A5 -0.01551 -0.04091 0.00871 -0.01551 0.16871 A6 -0.01827 -0.03292 -0.04092 -0.01827 -0.04092 D1 0.00683 -0.00843 -0.01246 0.00683 -0.01247 D2 0.00381 -0.00308 0.00107 0.00381 0.00107 D3 0.00382 -0.00308 0.00107 0.00382 0.00107 D4 0.00079 0.00227 0.01460 0.00079 0.01460 A6 D1 D2 D3 D4 A6 0.12708 D1 -0.00843 0.01852 D2 -0.00308 -0.00035 0.00295 D3 -0.00308 -0.00035 0.00065 0.00295 D4 0.00227 -0.01692 0.00166 0.00165 0.02253 ITU= 0 Eigenvalues --- 0.02155 0.05356 0.13373 0.16000 0.16000 Eigenvalues --- 0.19585 0.36802 0.43913 0.44553 0.44553 Eigenvalues --- 0.462051000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10378176D-05 EMin= 2.15492829D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00393035 RMS(Int)= 0.00001733 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91641 0.00023 0.00000 0.00012 0.00012 1.91653 R2 2.72189 0.00083 0.00000 0.00077 0.00077 2.72266 R3 1.92578 0.00025 0.00000 0.00029 0.00029 1.92607 R4 1.91641 0.00023 0.00000 0.00012 0.00012 1.91653 R5 1.92578 0.00025 0.00000 0.00029 0.00029 1.92607 A1 1.86753 0.00073 0.00000 0.00220 0.00219 1.86972 A2 1.85986 0.00110 0.00000 0.00417 0.00416 1.86402 A3 1.94680 0.00062 0.00000 0.00178 0.00178 1.94858 A4 1.86752 0.00073 0.00000 0.00220 0.00219 1.86972 A5 1.94680 0.00062 0.00000 0.00178 0.00178 1.94858 A6 1.85985 0.00110 0.00000 0.00417 0.00416 1.86401 D1 2.87979 -0.00327 0.00000 0.00000 -0.00000 2.87979 D2 -1.37569 -0.00119 0.00000 0.00726 0.00726 -1.36843 D3 -1.37568 -0.00119 0.00000 0.00726 0.00726 -1.36842 D4 0.65202 0.00089 0.00000 0.01451 0.01452 0.66654 Item Value Threshold Converged? Maximum Force 0.000834 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.006414 0.001800 NO RMS Displacement 0.003935 0.001200 NO Predicted change in Energy=-5.480928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.023754 -1.055127 0.382510 2 7 0 0.142902 -0.069794 0.555467 3 7 0 1.532592 0.069793 0.909143 4 1 0 1.761650 1.055127 0.836899 5 1 0 -0.469625 0.202240 1.323349 6 1 0 1.703523 -0.202238 1.876418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014184 0.000000 3 N 1.991231 1.440767 0.000000 4 H 2.801305 1.991230 1.014185 0.000000 5 H 1.632468 1.019233 2.048898 2.437752 0.000000 6 H 2.437758 2.048899 1.019234 1.632466 2.278609 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.1534145 24.3911940 23.9464341 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4106773636 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.05D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000273 -0.002068 0.001077 Rot= 1.000000 0.000136 0.000000 -0.000534 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912187239 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000628817 0.000350117 -0.002595534 2 7 -0.000622304 -0.000487574 0.002595087 3 7 -0.000693966 0.000487554 0.002576580 4 1 0.000688395 -0.000350123 -0.002580754 5 1 0.000004333 -0.000003545 0.000003753 6 1 -0.000005275 0.000003571 0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.002595534 RMS 0.001274301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002902380 RMS 0.000976463 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 166 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.42D-06 DEPred=-5.48D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 8.4853D-01 5.7515D-02 Trust test= 9.89D-01 RLast= 1.92D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 0.00217 0.29021 R3 0.00072 0.00122 0.44181 R4 0.00636 0.00217 0.00071 0.45189 R5 0.00072 0.00121 -0.00372 0.00071 0.44181 A1 -0.00703 0.04055 -0.00258 -0.00704 -0.00258 A2 0.00362 -0.02861 0.01010 0.00362 0.01010 A3 0.01050 0.05891 0.00971 0.01051 0.00971 A4 -0.00703 0.04055 -0.00258 -0.00704 -0.00258 A5 0.01051 0.05892 0.00971 0.01051 0.00972 A6 0.00362 -0.02861 0.01010 0.00362 0.01011 D1 -0.01020 -0.03424 0.00038 -0.01020 0.00039 D2 -0.00018 -0.00091 0.00047 -0.00018 0.00047 D3 -0.00018 -0.00091 0.00047 -0.00018 0.00047 D4 0.00984 0.03242 0.00055 0.00984 0.00055 A1 A2 A3 A4 A5 A1 0.16420 A2 -0.01825 0.12710 A3 -0.01542 -0.04087 0.16880 A4 0.00420 -0.01825 -0.01542 0.16420 A5 -0.01542 -0.04087 0.00881 -0.01542 0.16881 A6 -0.01824 -0.03291 -0.04087 -0.01824 -0.04088 D1 0.00677 -0.00846 -0.01258 0.00677 -0.01258 D2 0.00382 -0.00307 0.00109 0.00382 0.00109 D3 0.00383 -0.00307 0.00109 0.00383 0.00109 D4 0.00089 0.00231 0.01475 0.00089 0.01476 A6 D1 D2 D3 D4 A6 0.12709 D1 -0.00846 0.01860 D2 -0.00307 -0.00037 0.00296 D3 -0.00307 -0.00037 0.00066 0.00296 D4 0.00231 -0.01704 0.00168 0.00168 0.02270 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02179 0.05308 0.13361 0.16000 0.16000 Eigenvalues --- 0.19572 0.36764 0.43913 0.44553 0.44553 Eigenvalues --- 0.462041000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.17888154D-02 Quartic linear search produced a step of -0.01187. Iteration 1 RMS(Cart)= 0.00007702 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91653 -0.00000 -0.00000 0.00001 0.00001 1.91654 R2 2.72266 0.00000 -0.00001 0.00009 0.00008 2.72273 R3 1.92607 -0.00000 -0.00000 0.00001 0.00000 1.92607 R4 1.91653 -0.00000 -0.00000 0.00001 0.00001 1.91654 R5 1.92607 -0.00000 -0.00000 0.00001 0.00000 1.92608 A1 1.86972 0.00047 -0.00003 -0.00004 -0.00006 1.86966 A2 1.86402 0.00096 -0.00005 0.00001 -0.00004 1.86398 A3 1.94858 0.00042 -0.00002 -0.00006 -0.00008 1.94851 A4 1.86972 0.00047 -0.00003 -0.00004 -0.00006 1.86966 A5 1.94858 0.00042 -0.00002 -0.00006 -0.00008 1.94851 A6 1.86401 0.00096 -0.00005 0.00001 -0.00004 1.86397 D1 2.87979 -0.00290 0.00000 0.00000 0.00000 2.87979 D2 -1.36843 -0.00124 -0.00009 -0.00004 -0.00013 -1.36856 D3 -1.36842 -0.00124 -0.00009 -0.00004 -0.00013 -1.36855 D4 0.66654 0.00043 -0.00017 -0.00008 -0.00025 0.66629 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-2.230355D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0142 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4408 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0192 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0142 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0192 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.127 -DE/DX = 0.0005 ! ! A2 A(1,2,5) 106.8002 -DE/DX = 0.001 ! ! A3 A(3,2,5) 111.6456 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 107.1269 -DE/DX = 0.0005 ! ! A5 A(2,3,6) 111.6456 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 106.7999 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) 164.9999 -DE/DX = -0.0029 ! ! D2 D(1,2,3,6) -78.4053 -DE/DX = -0.0012 ! ! D3 D(5,2,3,4) -78.4048 -DE/DX = -0.0012 ! ! D4 D(5,2,3,6) 38.19 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00291793 RMS(Int)= 0.00289165 Iteration 2 RMS(Cart)= 0.00001179 RMS(Int)= 0.00289163 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00289163 Iteration 1 RMS(Cart)= 0.00120060 RMS(Int)= 0.00119238 Iteration 2 RMS(Cart)= 0.00049492 RMS(Int)= 0.00132923 Iteration 3 RMS(Cart)= 0.00020429 RMS(Int)= 0.00145262 Iteration 4 RMS(Cart)= 0.00008437 RMS(Int)= 0.00151199 Iteration 5 RMS(Cart)= 0.00003485 RMS(Int)= 0.00153774 Iteration 6 RMS(Cart)= 0.00001440 RMS(Int)= 0.00154858 Iteration 7 RMS(Cart)= 0.00000595 RMS(Int)= 0.00155309 Iteration 8 RMS(Cart)= 0.00000246 RMS(Int)= 0.00155496 Iteration 9 RMS(Cart)= 0.00000102 RMS(Int)= 0.00155573 Iteration 10 RMS(Cart)= 0.00000042 RMS(Int)= 0.00155605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.023458 -1.055578 0.387808 2 7 0 0.143590 -0.068860 0.552316 3 7 0 1.533495 0.068858 0.906047 4 1 0 1.758858 1.055578 0.841411 5 1 0 -0.466417 0.202992 1.322269 6 1 0 1.701221 -0.202990 1.873935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014190 0.000000 3 N 1.989229 1.440808 0.000000 4 H 2.799890 1.989227 1.014190 0.000000 5 H 1.628934 1.019235 2.047164 2.431044 0.000000 6 H 2.431049 2.047165 1.019236 1.628932 2.273283 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.9580702 24.4173333 23.9639141 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4201719750 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.00D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001002 0.001107 -0.003935 Rot= 1.000000 -0.000073 0.000000 0.000286 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912092828 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000591483 0.000169849 -0.003055766 2 7 -0.001152175 -0.001061592 0.002825841 3 7 -0.000338934 0.001061587 0.003032572 4 1 0.000941203 -0.000169845 -0.002967240 5 1 -0.000204607 0.000379149 0.000035726 6 1 0.000163031 -0.000379149 0.000128867 ------------------------------------------------------------------- Cartesian Forces: Max 0.003055766 RMS 0.001503471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003454894 RMS 0.001200882 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 167 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 0.00217 0.29021 R3 0.00072 0.00122 0.44181 R4 0.00636 0.00217 0.00071 0.45189 R5 0.00072 0.00121 -0.00372 0.00071 0.44181 A1 -0.00703 0.04055 -0.00258 -0.00704 -0.00258 A2 0.00362 -0.02861 0.01010 0.00362 0.01010 A3 0.01050 0.05891 0.00971 0.01051 0.00971 A4 -0.00703 0.04055 -0.00258 -0.00704 -0.00258 A5 0.01051 0.05892 0.00971 0.01051 0.00972 A6 0.00362 -0.02861 0.01010 0.00362 0.01011 D1 -0.01020 -0.03424 0.00038 -0.01020 0.00039 D2 -0.00018 -0.00091 0.00047 -0.00018 0.00047 D3 -0.00018 -0.00091 0.00047 -0.00018 0.00047 D4 0.00984 0.03242 0.00055 0.00984 0.00055 A1 A2 A3 A4 A5 A1 0.16420 A2 -0.01825 0.12710 A3 -0.01542 -0.04087 0.16880 A4 0.00420 -0.01825 -0.01542 0.16420 A5 -0.01542 -0.04087 0.00881 -0.01542 0.16881 A6 -0.01824 -0.03291 -0.04087 -0.01824 -0.04088 D1 0.00677 -0.00846 -0.01258 0.00677 -0.01258 D2 0.00382 -0.00307 0.00109 0.00382 0.00109 D3 0.00383 -0.00307 0.00109 0.00383 0.00109 D4 0.00089 0.00231 0.01475 0.00089 0.01476 A6 D1 D2 D3 D4 A6 0.12709 D1 -0.00846 0.01860 D2 -0.00307 -0.00037 0.00296 D3 -0.00307 -0.00037 0.00066 0.00296 D4 0.00231 -0.01704 0.00168 0.00168 0.02270 ITU= 0 Eigenvalues --- 0.02184 0.05376 0.13346 0.16000 0.16000 Eigenvalues --- 0.19569 0.36760 0.43913 0.44553 0.44553 Eigenvalues --- 0.462041000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11446928D-05 EMin= 2.18448906D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00392778 RMS(Int)= 0.00001727 Iteration 2 RMS(Cart)= 0.00001516 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91654 0.00023 0.00000 0.00012 0.00012 1.91666 R2 2.72273 0.00083 0.00000 0.00079 0.00079 2.72352 R3 1.92607 0.00025 0.00000 0.00029 0.00029 1.92636 R4 1.91654 0.00023 0.00000 0.00012 0.00012 1.91666 R5 1.92608 0.00025 0.00000 0.00029 0.00029 1.92637 A1 1.86681 0.00076 0.00000 0.00220 0.00219 1.86900 A2 1.85819 0.00117 0.00000 0.00418 0.00417 1.86236 A3 1.94593 0.00064 0.00000 0.00177 0.00176 1.94769 A4 1.86681 0.00076 0.00000 0.00220 0.00219 1.86900 A5 1.94593 0.00064 0.00000 0.00177 0.00176 1.94769 A6 1.85818 0.00117 0.00000 0.00418 0.00417 1.86235 D1 2.89725 -0.00345 0.00000 0.00000 -0.00000 2.89724 D2 -1.36113 -0.00127 0.00000 0.00724 0.00725 -1.35389 D3 -1.36113 -0.00127 0.00000 0.00724 0.00725 -1.35388 D4 0.66368 0.00092 0.00000 0.01449 0.01449 0.67818 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.006426 0.001800 NO RMS Displacement 0.003933 0.001200 NO Predicted change in Energy=-5.532154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.023536 -1.057456 0.388783 2 7 0 0.143332 -0.070622 0.553171 3 7 0 1.533312 0.070621 0.906921 4 1 0 1.758459 1.057456 0.842305 5 1 0 -0.468901 0.206371 1.319720 6 1 0 1.704622 -0.206370 1.872884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014252 0.000000 3 N 1.991181 1.441227 0.000000 4 H 2.802506 1.991179 1.014253 0.000000 5 H 1.631641 1.019388 2.048827 2.431749 0.000000 6 H 2.431755 2.048828 1.019390 1.631639 2.280471 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.0339801 24.3992400 23.9272288 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4046913327 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.03D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000276 -0.002060 0.001090 Rot= 1.000000 0.000135 0.000000 -0.000532 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912098302 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000671577 0.000347680 -0.002763577 2 7 -0.000665107 -0.000483671 0.002763126 3 7 -0.000736701 0.000483641 0.002744636 4 1 0.000731179 -0.000347692 -0.002748814 5 1 0.000004449 -0.000003529 0.000003785 6 1 -0.000005397 0.000003571 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.002763577 RMS 0.001354861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003085160 RMS 0.001038506 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 167 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.47D-06 DEPred=-5.53D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 8.4853D-01 5.7435D-02 Trust test= 9.90D-01 RLast= 1.91D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 0.00204 0.28933 R3 0.00072 0.00109 0.44182 R4 0.00636 0.00204 0.00072 0.45188 R5 0.00072 0.00109 -0.00371 0.00071 0.44181 A1 -0.00701 0.04049 -0.00256 -0.00701 -0.00256 A2 0.00363 -0.02865 0.01011 0.00363 0.01011 A3 0.01056 0.05902 0.00978 0.01056 0.00978 A4 -0.00701 0.04049 -0.00255 -0.00701 -0.00255 A5 0.01056 0.05902 0.00978 0.01057 0.00978 A6 0.00363 -0.02866 0.01011 0.00363 0.01012 D1 -0.01023 -0.03414 0.00035 -0.01023 0.00035 D2 -0.00017 -0.00090 0.00048 -0.00017 0.00048 D3 -0.00017 -0.00091 0.00048 -0.00017 0.00048 D4 0.00988 0.03233 0.00061 0.00988 0.00060 A1 A2 A3 A4 A5 A1 0.16426 A2 -0.01822 0.12711 A3 -0.01534 -0.04082 0.16890 A4 0.00425 -0.01822 -0.01534 0.16425 A5 -0.01534 -0.04083 0.00890 -0.01534 0.16891 A6 -0.01822 -0.03289 -0.04083 -0.01822 -0.04083 D1 0.00670 -0.00849 -0.01269 0.00670 -0.01270 D2 0.00384 -0.00306 0.00111 0.00384 0.00111 D3 0.00385 -0.00307 0.00110 0.00385 0.00110 D4 0.00098 0.00236 0.01490 0.00098 0.01491 A6 D1 D2 D3 D4 A6 0.12710 D1 -0.00849 0.01869 D2 -0.00306 -0.00039 0.00296 D3 -0.00307 -0.00039 0.00066 0.00296 D4 0.00236 -0.01716 0.00171 0.00170 0.02287 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02208 0.05328 0.13334 0.16000 0.16000 Eigenvalues --- 0.19558 0.36724 0.43914 0.44553 0.44553 Eigenvalues --- 0.462041000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.20769699D-02 Quartic linear search produced a step of -0.01172. Iteration 1 RMS(Cart)= 0.00007631 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91666 -0.00000 -0.00000 0.00001 0.00001 1.91666 R2 2.72352 0.00000 -0.00001 0.00009 0.00008 2.72360 R3 1.92636 -0.00000 -0.00000 0.00001 0.00000 1.92637 R4 1.91666 -0.00000 -0.00000 0.00001 0.00001 1.91667 R5 1.92637 -0.00000 -0.00000 0.00001 0.00000 1.92637 A1 1.86900 0.00050 -0.00003 -0.00004 -0.00006 1.86894 A2 1.86236 0.00102 -0.00005 0.00001 -0.00004 1.86232 A3 1.94769 0.00045 -0.00002 -0.00006 -0.00008 1.94761 A4 1.86900 0.00050 -0.00003 -0.00004 -0.00006 1.86894 A5 1.94769 0.00045 -0.00002 -0.00006 -0.00008 1.94761 A6 1.86235 0.00102 -0.00005 0.00001 -0.00004 1.86231 D1 2.89724 -0.00309 0.00000 0.00000 0.00000 2.89725 D2 -1.35389 -0.00131 -0.00008 -0.00004 -0.00012 -1.35401 D3 -1.35388 -0.00131 -0.00008 -0.00004 -0.00012 -1.35400 D4 0.67818 0.00046 -0.00017 -0.00008 -0.00025 0.67793 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000150 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-2.480783D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0143 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4412 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0194 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0143 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0194 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.0861 -DE/DX = 0.0005 ! ! A2 A(1,2,5) 106.7051 -DE/DX = 0.001 ! ! A3 A(3,2,5) 111.5943 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 107.0859 -DE/DX = 0.0005 ! ! A5 A(2,3,6) 111.5943 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 106.7048 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) 165.9999 -DE/DX = -0.0031 ! ! D2 D(1,2,3,6) -77.572 -DE/DX = -0.0013 ! ! D3 D(5,2,3,4) -77.5715 -DE/DX = -0.0013 ! ! D4 D(5,2,3,6) 38.8566 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00291880 RMS(Int)= 0.00289383 Iteration 2 RMS(Cart)= 0.00001182 RMS(Int)= 0.00289380 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00289380 Iteration 1 RMS(Cart)= 0.00120276 RMS(Int)= 0.00119506 Iteration 2 RMS(Cart)= 0.00049654 RMS(Int)= 0.00133228 Iteration 3 RMS(Cart)= 0.00020526 RMS(Int)= 0.00145620 Iteration 4 RMS(Cart)= 0.00008490 RMS(Int)= 0.00151592 Iteration 5 RMS(Cart)= 0.00003512 RMS(Int)= 0.00154187 Iteration 6 RMS(Cart)= 0.00001453 RMS(Int)= 0.00155280 Iteration 7 RMS(Cart)= 0.00000601 RMS(Int)= 0.00155736 Iteration 8 RMS(Cart)= 0.00000249 RMS(Int)= 0.00155925 Iteration 9 RMS(Cart)= 0.00000103 RMS(Int)= 0.00156004 Iteration 10 RMS(Cart)= 0.00000043 RMS(Int)= 0.00156036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.023223 -1.057857 0.394099 2 7 0 0.144022 -0.069708 0.550014 3 7 0 1.534215 0.069707 0.903819 4 1 0 1.755643 1.057857 0.846825 5 1 0 -0.465695 0.207109 1.318633 6 1 0 1.702325 -0.207108 1.870396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014258 0.000000 3 N 1.989178 1.441267 0.000000 4 H 2.800995 1.989176 1.014258 0.000000 5 H 1.628092 1.019390 2.047093 2.425019 0.000000 6 H 2.425024 2.047094 1.019392 1.628090 2.275155 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.8393026 24.4251246 23.9449740 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4142080765 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.98D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001004 0.001083 -0.003943 Rot= 1.000000 -0.000071 0.000000 0.000280 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911998347 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000633482 0.000161030 -0.003223767 2 7 -0.001195057 -0.001056884 0.002997561 3 7 -0.000383366 0.001056885 0.003203912 4 1 0.000984644 -0.000161047 -0.003134910 5 1 -0.000203885 0.000383099 0.000031974 6 1 0.000164182 -0.000383083 0.000125230 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223767 RMS 0.001582567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003638474 RMS 0.001261843 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 168 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 0.00204 0.28933 R3 0.00072 0.00109 0.44182 R4 0.00636 0.00204 0.00072 0.45188 R5 0.00072 0.00109 -0.00371 0.00071 0.44181 A1 -0.00701 0.04049 -0.00256 -0.00701 -0.00256 A2 0.00363 -0.02865 0.01011 0.00363 0.01011 A3 0.01056 0.05902 0.00978 0.01056 0.00978 A4 -0.00701 0.04049 -0.00255 -0.00701 -0.00255 A5 0.01056 0.05902 0.00978 0.01057 0.00978 A6 0.00363 -0.02866 0.01011 0.00363 0.01012 D1 -0.01023 -0.03414 0.00035 -0.01023 0.00035 D2 -0.00017 -0.00090 0.00048 -0.00017 0.00048 D3 -0.00017 -0.00091 0.00048 -0.00017 0.00048 D4 0.00988 0.03233 0.00061 0.00988 0.00060 A1 A2 A3 A4 A5 A1 0.16426 A2 -0.01822 0.12711 A3 -0.01534 -0.04082 0.16890 A4 0.00425 -0.01822 -0.01534 0.16425 A5 -0.01534 -0.04083 0.00890 -0.01534 0.16891 A6 -0.01822 -0.03289 -0.04083 -0.01822 -0.04083 D1 0.00670 -0.00849 -0.01269 0.00670 -0.01270 D2 0.00384 -0.00306 0.00111 0.00384 0.00111 D3 0.00385 -0.00307 0.00110 0.00385 0.00110 D4 0.00098 0.00236 0.01490 0.00098 0.01491 A6 D1 D2 D3 D4 A6 0.12710 D1 -0.00849 0.01869 D2 -0.00306 -0.00039 0.00296 D3 -0.00307 -0.00039 0.00066 0.00296 D4 0.00236 -0.01716 0.00171 0.00170 0.02287 ITU= 0 Eigenvalues --- 0.02213 0.05395 0.13319 0.16000 0.16000 Eigenvalues --- 0.19554 0.36720 0.43915 0.44553 0.44553 Eigenvalues --- 0.462041000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12663541D-05 EMin= 2.21338069D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00392962 RMS(Int)= 0.00001725 Iteration 2 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000522 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91667 0.00023 0.00000 0.00012 0.00012 1.91679 R2 2.72360 0.00084 0.00000 0.00081 0.00081 2.72441 R3 1.92637 0.00025 0.00000 0.00029 0.00029 1.92665 R4 1.91667 0.00023 0.00000 0.00012 0.00012 1.91679 R5 1.92637 0.00025 0.00000 0.00029 0.00029 1.92666 A1 1.86610 0.00079 0.00000 0.00220 0.00220 1.86830 A2 1.85651 0.00123 0.00000 0.00420 0.00418 1.86070 A3 1.94503 0.00067 0.00000 0.00175 0.00175 1.94678 A4 1.86610 0.00079 0.00000 0.00220 0.00220 1.86829 A5 1.94504 0.00067 0.00000 0.00175 0.00175 1.94678 A6 1.85651 0.00123 0.00000 0.00420 0.00419 1.86069 D1 2.91470 -0.00364 0.00000 0.00000 -0.00000 2.91470 D2 -1.34658 -0.00135 0.00000 0.00724 0.00724 -1.33934 D3 -1.34657 -0.00135 0.00000 0.00724 0.00724 -1.33933 D4 0.67534 0.00095 0.00000 0.01448 0.01448 0.68982 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.006446 0.001800 NO RMS Displacement 0.003934 0.001200 NO Predicted change in Energy=-5.590728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.023314 -1.059729 0.395079 2 7 0 0.143758 -0.071467 0.550881 3 7 0 1.534033 0.071466 0.904706 4 1 0 1.755255 1.059728 0.847728 5 1 0 -0.468180 0.210478 1.316063 6 1 0 1.705736 -0.210477 1.869328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014321 0.000000 3 N 1.991143 1.441696 0.000000 4 H 2.803622 1.991142 1.014322 0.000000 5 H 1.630811 1.019542 2.048755 2.425742 0.000000 6 H 2.425748 2.048756 1.019543 1.630809 2.282370 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.9146789 24.4068581 23.9079928 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3985833789 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.02D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000280 -0.002053 0.001105 Rot= 1.000000 0.000135 0.000000 -0.000531 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912003881 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000714091 0.000341979 -0.002929681 2 7 -0.000708142 -0.000475346 0.002929022 3 7 -0.000778209 0.000475302 0.002910919 4 1 0.000773257 -0.000342003 -0.002915070 5 1 0.000004566 -0.000003503 0.000003906 6 1 -0.000005563 0.000003571 0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002929681 RMS 0.001434381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003265404 RMS 0.001099759 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 168 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.53D-06 DEPred=-5.59D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 8.4853D-01 5.7419D-02 Trust test= 9.90D-01 RLast= 1.91D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 0.00190 0.28843 R3 0.00072 0.00097 0.44182 R4 0.00635 0.00191 0.00072 0.45188 R5 0.00072 0.00097 -0.00370 0.00072 0.44182 A1 -0.00699 0.04043 -0.00253 -0.00700 -0.00253 A2 0.00364 -0.02869 0.01012 0.00364 0.01013 A3 0.01062 0.05913 0.00984 0.01062 0.00984 A4 -0.00699 0.04043 -0.00253 -0.00699 -0.00253 A5 0.01062 0.05913 0.00984 0.01062 0.00985 A6 0.00364 -0.02869 0.01013 0.00364 0.01013 D1 -0.01025 -0.03404 0.00032 -0.01025 0.00032 D2 -0.00016 -0.00090 0.00049 -0.00017 0.00049 D3 -0.00017 -0.00091 0.00049 -0.00017 0.00049 D4 0.00992 0.03224 0.00066 0.00992 0.00066 A1 A2 A3 A4 A5 A1 0.16431 A2 -0.01820 0.12713 A3 -0.01525 -0.04078 0.16899 A4 0.00430 -0.01820 -0.01525 0.16430 A5 -0.01526 -0.04078 0.00900 -0.01526 0.16900 A6 -0.01819 -0.03288 -0.04078 -0.01819 -0.04079 D1 0.00663 -0.00853 -0.01281 0.00663 -0.01281 D2 0.00385 -0.00306 0.00113 0.00385 0.00113 D3 0.00386 -0.00306 0.00112 0.00386 0.00112 D4 0.00107 0.00241 0.01505 0.00108 0.01506 A6 D1 D2 D3 D4 A6 0.12711 D1 -0.00852 0.01878 D2 -0.00306 -0.00041 0.00296 D3 -0.00306 -0.00040 0.00066 0.00296 D4 0.00241 -0.01728 0.00173 0.00173 0.02304 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02236 0.05347 0.13308 0.16000 0.16000 Eigenvalues --- 0.19542 0.36681 0.43916 0.44553 0.44553 Eigenvalues --- 0.462031000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.23642285D-02 Quartic linear search produced a step of -0.01157. Iteration 1 RMS(Cart)= 0.00007659 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91679 -0.00000 -0.00000 0.00001 0.00001 1.91679 R2 2.72441 0.00000 -0.00001 0.00009 0.00008 2.72449 R3 1.92665 -0.00000 -0.00000 0.00001 0.00000 1.92666 R4 1.91679 -0.00000 -0.00000 0.00001 0.00001 1.91680 R5 1.92666 -0.00000 -0.00000 0.00001 0.00000 1.92666 A1 1.86830 0.00053 -0.00003 -0.00004 -0.00006 1.86823 A2 1.86070 0.00109 -0.00005 0.00001 -0.00004 1.86066 A3 1.94678 0.00048 -0.00002 -0.00006 -0.00008 1.94670 A4 1.86829 0.00053 -0.00003 -0.00004 -0.00006 1.86823 A5 1.94678 0.00048 -0.00002 -0.00006 -0.00008 1.94671 A6 1.86069 0.00109 -0.00005 0.00001 -0.00004 1.86065 D1 2.91470 -0.00327 0.00000 0.00000 0.00000 2.91470 D2 -1.33934 -0.00139 -0.00008 -0.00004 -0.00012 -1.33946 D3 -1.33933 -0.00139 -0.00008 -0.00004 -0.00012 -1.33945 D4 0.68982 0.00048 -0.00017 -0.00008 -0.00025 0.68957 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000151 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-2.689316D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0143 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4417 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0195 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0143 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0195 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.0455 -DE/DX = 0.0005 ! ! A2 A(1,2,5) 106.61 -DE/DX = 0.0011 ! ! A3 A(3,2,5) 111.5424 -DE/DX = 0.0005 ! ! A4 A(2,3,4) 107.0453 -DE/DX = 0.0005 ! ! A5 A(2,3,6) 111.5425 -DE/DX = 0.0005 ! ! A6 A(4,3,6) 106.6097 -DE/DX = 0.0011 ! ! D1 D(1,2,3,4) 166.9999 -DE/DX = -0.0033 ! ! D2 D(1,2,3,6) -76.7383 -DE/DX = -0.0014 ! ! D3 D(5,2,3,4) -76.738 -DE/DX = -0.0014 ! ! D4 D(5,2,3,6) 39.5238 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00291963 RMS(Int)= 0.00289600 Iteration 2 RMS(Cart)= 0.00001184 RMS(Int)= 0.00289597 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00289597 Iteration 1 RMS(Cart)= 0.00120489 RMS(Int)= 0.00119774 Iteration 2 RMS(Cart)= 0.00049816 RMS(Int)= 0.00133532 Iteration 3 RMS(Cart)= 0.00020624 RMS(Int)= 0.00145977 Iteration 4 RMS(Cart)= 0.00008543 RMS(Int)= 0.00151985 Iteration 5 RMS(Cart)= 0.00003539 RMS(Int)= 0.00154599 Iteration 6 RMS(Cart)= 0.00001467 RMS(Int)= 0.00155703 Iteration 7 RMS(Cart)= 0.00000608 RMS(Int)= 0.00156163 Iteration 8 RMS(Cart)= 0.00000252 RMS(Int)= 0.00156355 Iteration 9 RMS(Cart)= 0.00000104 RMS(Int)= 0.00156434 Iteration 10 RMS(Cart)= 0.00000043 RMS(Int)= 0.00156467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.022983 -1.060081 0.400412 2 7 0 0.144450 -0.070574 0.547718 3 7 0 1.534937 0.070572 0.901598 4 1 0 1.752415 1.060081 0.852254 5 1 0 -0.464974 0.211201 1.314969 6 1 0 1.703443 -0.211200 1.866834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014327 0.000000 3 N 1.989141 1.441738 0.000000 4 H 2.802016 1.989139 1.014327 0.000000 5 H 1.627246 1.019543 2.047022 2.418991 0.000000 6 H 2.418997 2.047023 1.019545 1.627245 2.277062 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.7206048 24.4324548 23.9259809 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4081049582 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.96D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001006 0.001058 -0.003950 Rot= 1.000000 -0.000070 0.000000 0.000273 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911898447 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000675327 0.000149038 -0.003389766 2 7 -0.001237730 -0.001047629 0.003167425 3 7 -0.000427088 0.001047632 0.003373514 4 1 0.001027265 -0.000149083 -0.003300756 5 1 -0.000203135 0.000387004 0.000028103 6 1 0.000165360 -0.000386962 0.000121480 ------------------------------------------------------------------- Cartesian Forces: Max 0.003389766 RMS 0.001660782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003819560 RMS 0.001322183 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 169 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 0.00190 0.28843 R3 0.00072 0.00097 0.44182 R4 0.00635 0.00191 0.00072 0.45188 R5 0.00072 0.00097 -0.00370 0.00072 0.44182 A1 -0.00699 0.04043 -0.00253 -0.00700 -0.00253 A2 0.00364 -0.02869 0.01012 0.00364 0.01013 A3 0.01062 0.05913 0.00984 0.01062 0.00984 A4 -0.00699 0.04043 -0.00253 -0.00699 -0.00253 A5 0.01062 0.05913 0.00984 0.01062 0.00985 A6 0.00364 -0.02869 0.01013 0.00364 0.01013 D1 -0.01025 -0.03404 0.00032 -0.01025 0.00032 D2 -0.00016 -0.00090 0.00049 -0.00017 0.00049 D3 -0.00017 -0.00091 0.00049 -0.00017 0.00049 D4 0.00992 0.03224 0.00066 0.00992 0.00066 A1 A2 A3 A4 A5 A1 0.16431 A2 -0.01820 0.12713 A3 -0.01525 -0.04078 0.16899 A4 0.00430 -0.01820 -0.01525 0.16430 A5 -0.01526 -0.04078 0.00900 -0.01526 0.16900 A6 -0.01819 -0.03288 -0.04078 -0.01819 -0.04079 D1 0.00663 -0.00853 -0.01281 0.00663 -0.01281 D2 0.00385 -0.00306 0.00113 0.00385 0.00113 D3 0.00386 -0.00306 0.00112 0.00386 0.00112 D4 0.00107 0.00241 0.01505 0.00108 0.01506 A6 D1 D2 D3 D4 A6 0.12711 D1 -0.00852 0.01878 D2 -0.00306 -0.00041 0.00296 D3 -0.00306 -0.00040 0.00066 0.00296 D4 0.00241 -0.01728 0.00173 0.00173 0.02304 ITU= 0 Eigenvalues --- 0.02242 0.05414 0.13292 0.16000 0.16000 Eigenvalues --- 0.19539 0.36677 0.43916 0.44553 0.44553 Eigenvalues --- 0.462041000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13908177D-05 EMin= 2.24218566D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00393247 RMS(Int)= 0.00001725 Iteration 2 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000518 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91680 0.00024 0.00000 0.00012 0.00012 1.91692 R2 2.72449 0.00084 0.00000 0.00083 0.00083 2.72532 R3 1.92666 0.00025 0.00000 0.00028 0.00028 1.92694 R4 1.91680 0.00024 0.00000 0.00012 0.00012 1.91692 R5 1.92666 0.00025 0.00000 0.00028 0.00028 1.92694 A1 1.86539 0.00083 0.00000 0.00221 0.00220 1.86759 A2 1.85483 0.00130 0.00000 0.00421 0.00420 1.85903 A3 1.94413 0.00069 0.00000 0.00174 0.00173 1.94587 A4 1.86539 0.00083 0.00000 0.00221 0.00220 1.86759 A5 1.94413 0.00069 0.00000 0.00174 0.00173 1.94587 A6 1.85483 0.00130 0.00000 0.00422 0.00420 1.85903 D1 2.93215 -0.00382 0.00000 0.00000 -0.00000 2.93215 D2 -1.33202 -0.00142 0.00000 0.00724 0.00724 -1.32478 D3 -1.33201 -0.00142 0.00000 0.00723 0.00724 -1.32478 D4 0.68700 0.00097 0.00000 0.01447 0.01448 0.70148 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.006467 0.001800 NO RMS Displacement 0.003937 0.001200 NO Predicted change in Energy=-5.650722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.023088 -1.061946 0.401395 2 7 0 0.144179 -0.072329 0.548596 3 7 0 1.534755 0.072328 0.902498 4 1 0 1.752037 1.061946 0.853168 5 1 0 -0.467460 0.214560 1.312379 6 1 0 1.706866 -0.214559 1.865748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014391 0.000000 3 N 1.991119 1.442176 0.000000 4 H 2.804655 1.991118 1.014391 0.000000 5 H 1.629977 1.019693 2.048682 2.419733 0.000000 6 H 2.419738 2.048684 1.019694 1.629976 2.284306 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.7955278 24.4140162 23.8887022 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3923378857 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.00D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000284 -0.002047 0.001121 Rot= 1.000000 0.000135 0.000000 -0.000529 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911904042 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000756480 0.000333124 -0.003093724 2 7 -0.000750981 -0.000462498 0.003092944 3 7 -0.000818947 0.000462435 0.003075373 4 1 0.000814464 -0.000333164 -0.003079467 5 1 0.000004695 -0.000003470 0.000003962 6 1 -0.000005712 0.000003573 0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003093724 RMS 0.001512881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003443061 RMS 0.001160204 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 169 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.60D-06 DEPred=-5.65D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 8.4853D-01 5.7419D-02 Trust test= 9.90D-01 RLast= 1.91D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00177 0.28755 R3 0.00072 0.00085 0.44183 R4 0.00635 0.00178 0.00072 0.45187 R5 0.00072 0.00086 -0.00369 0.00072 0.44183 A1 -0.00697 0.04037 -0.00250 -0.00697 -0.00250 A2 0.00365 -0.02872 0.01014 0.00365 0.01014 A3 0.01067 0.05923 0.00990 0.01068 0.00991 A4 -0.00697 0.04037 -0.00250 -0.00697 -0.00250 A5 0.01068 0.05923 0.00991 0.01068 0.00991 A6 0.00365 -0.02873 0.01014 0.00365 0.01015 D1 -0.01028 -0.03395 0.00028 -0.01028 0.00028 D2 -0.00016 -0.00090 0.00049 -0.00016 0.00049 D3 -0.00016 -0.00091 0.00049 -0.00016 0.00049 D4 0.00996 0.03214 0.00071 0.00996 0.00071 A1 A2 A3 A4 A5 A1 0.16436 A2 -0.01817 0.12714 A3 -0.01517 -0.04073 0.16909 A4 0.00435 -0.01817 -0.01517 0.16435 A5 -0.01517 -0.04074 0.00909 -0.01517 0.16910 A6 -0.01816 -0.03286 -0.04074 -0.01816 -0.04074 D1 0.00656 -0.00856 -0.01292 0.00656 -0.01293 D2 0.00386 -0.00305 0.00114 0.00386 0.00114 D3 0.00387 -0.00305 0.00114 0.00387 0.00114 D4 0.00116 0.00246 0.01520 0.00117 0.01521 A6 D1 D2 D3 D4 A6 0.12713 D1 -0.00856 0.01887 D2 -0.00305 -0.00042 0.00296 D3 -0.00305 -0.00042 0.00066 0.00296 D4 0.00246 -0.01741 0.00175 0.00175 0.02320 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02265 0.05367 0.13281 0.16000 0.16000 Eigenvalues --- 0.19527 0.36639 0.43918 0.44553 0.44553 Eigenvalues --- 0.462041000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.26468145D-02 Quartic linear search produced a step of -0.01142. Iteration 1 RMS(Cart)= 0.00007633 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91692 -0.00000 -0.00000 0.00001 0.00001 1.91693 R2 2.72532 0.00000 -0.00001 0.00009 0.00008 2.72540 R3 1.92694 -0.00000 -0.00000 0.00001 0.00000 1.92694 R4 1.91692 -0.00000 -0.00000 0.00001 0.00001 1.91693 R5 1.92694 -0.00000 -0.00000 0.00001 0.00000 1.92695 A1 1.86759 0.00056 -0.00003 -0.00004 -0.00006 1.86753 A2 1.85903 0.00115 -0.00005 0.00001 -0.00004 1.85900 A3 1.94587 0.00050 -0.00002 -0.00006 -0.00008 1.94579 A4 1.86759 0.00056 -0.00003 -0.00004 -0.00006 1.86753 A5 1.94587 0.00050 -0.00002 -0.00006 -0.00008 1.94579 A6 1.85903 0.00115 -0.00005 0.00001 -0.00004 1.85899 D1 2.93215 -0.00344 0.00000 0.00000 0.00000 2.93215 D2 -1.32478 -0.00147 -0.00008 -0.00004 -0.00012 -1.32490 D3 -1.32478 -0.00147 -0.00008 -0.00004 -0.00012 -1.32490 D4 0.70148 0.00050 -0.00017 -0.00008 -0.00024 0.70123 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000152 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-2.923699D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0144 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4422 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0197 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0144 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0197 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.0053 -DE/DX = 0.0006 ! ! A2 A(1,2,5) 106.5148 -DE/DX = 0.0011 ! ! A3 A(3,2,5) 111.4899 -DE/DX = 0.0005 ! ! A4 A(2,3,4) 107.0051 -DE/DX = 0.0006 ! ! A5 A(2,3,6) 111.4899 -DE/DX = 0.0005 ! ! A6 A(4,3,6) 106.5146 -DE/DX = 0.0011 ! ! D1 D(1,2,3,4) 167.9999 -DE/DX = -0.0034 ! ! D2 D(1,2,3,6) -75.9044 -DE/DX = -0.0015 ! ! D3 D(5,2,3,4) -75.9041 -DE/DX = -0.0015 ! ! D4 D(5,2,3,6) 40.1916 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292043 RMS(Int)= 0.00289816 Iteration 2 RMS(Cart)= 0.00001187 RMS(Int)= 0.00289814 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00289814 Iteration 1 RMS(Cart)= 0.00120701 RMS(Int)= 0.00120041 Iteration 2 RMS(Cart)= 0.00049978 RMS(Int)= 0.00133835 Iteration 3 RMS(Cart)= 0.00020721 RMS(Int)= 0.00146333 Iteration 4 RMS(Cart)= 0.00008596 RMS(Int)= 0.00152377 Iteration 5 RMS(Cart)= 0.00003567 RMS(Int)= 0.00155011 Iteration 6 RMS(Cart)= 0.00001480 RMS(Int)= 0.00156124 Iteration 7 RMS(Cart)= 0.00000614 RMS(Int)= 0.00156590 Iteration 8 RMS(Cart)= 0.00000255 RMS(Int)= 0.00156784 Iteration 9 RMS(Cart)= 0.00000106 RMS(Int)= 0.00156864 Iteration 10 RMS(Cart)= 0.00000044 RMS(Int)= 0.00156898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.022740 -1.062250 0.406745 2 7 0 0.144874 -0.071456 0.545428 3 7 0 1.535660 0.071455 0.899384 4 1 0 1.749174 1.062250 0.857701 5 1 0 -0.464256 0.215269 1.311279 6 1 0 1.704577 -0.215267 1.863249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014396 0.000000 3 N 1.989117 1.442218 0.000000 4 H 2.802952 1.989116 1.014396 0.000000 5 H 1.626398 1.019695 2.046950 2.412962 0.000000 6 H 2.412967 2.046952 1.019696 1.626397 2.279007 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.6021175 24.4393380 23.9069464 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4018741120 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.94D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001007 0.001034 -0.003958 Rot= 1.000000 -0.000068 0.000000 0.000267 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911793194 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000716931 0.000133882 -0.003553677 2 7 -0.001280295 -0.001033958 0.003335224 3 7 -0.000469910 0.001033957 0.003541242 4 1 0.001069097 -0.000133960 -0.003464655 5 1 -0.000202383 0.000390859 0.000024179 6 1 0.000166560 -0.000390780 0.000117687 ------------------------------------------------------------------- Cartesian Forces: Max 0.003553677 RMS 0.001738072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003998100 RMS 0.001381874 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 170 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00177 0.28755 R3 0.00072 0.00085 0.44183 R4 0.00635 0.00178 0.00072 0.45187 R5 0.00072 0.00086 -0.00369 0.00072 0.44183 A1 -0.00697 0.04037 -0.00250 -0.00697 -0.00250 A2 0.00365 -0.02872 0.01014 0.00365 0.01014 A3 0.01067 0.05923 0.00990 0.01068 0.00991 A4 -0.00697 0.04037 -0.00250 -0.00697 -0.00250 A5 0.01068 0.05923 0.00991 0.01068 0.00991 A6 0.00365 -0.02873 0.01014 0.00365 0.01015 D1 -0.01028 -0.03395 0.00028 -0.01028 0.00028 D2 -0.00016 -0.00090 0.00049 -0.00016 0.00049 D3 -0.00016 -0.00091 0.00049 -0.00016 0.00049 D4 0.00996 0.03214 0.00071 0.00996 0.00071 A1 A2 A3 A4 A5 A1 0.16436 A2 -0.01817 0.12714 A3 -0.01517 -0.04073 0.16909 A4 0.00435 -0.01817 -0.01517 0.16435 A5 -0.01517 -0.04074 0.00909 -0.01517 0.16910 A6 -0.01816 -0.03286 -0.04074 -0.01816 -0.04074 D1 0.00656 -0.00856 -0.01292 0.00656 -0.01293 D2 0.00386 -0.00305 0.00114 0.00386 0.00114 D3 0.00387 -0.00305 0.00114 0.00387 0.00114 D4 0.00116 0.00246 0.01520 0.00117 0.01521 A6 D1 D2 D3 D4 A6 0.12713 D1 -0.00856 0.01887 D2 -0.00305 -0.00042 0.00296 D3 -0.00305 -0.00042 0.00066 0.00296 D4 0.00246 -0.01741 0.00175 0.00175 0.02320 ITU= 0 Eigenvalues --- 0.02271 0.05434 0.13266 0.16000 0.16000 Eigenvalues --- 0.19524 0.36634 0.43918 0.44553 0.44553 Eigenvalues --- 0.462041000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.15181374D-05 EMin= 2.27052197D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00393634 RMS(Int)= 0.00001725 Iteration 2 RMS(Cart)= 0.00001508 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000515 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91693 0.00024 0.00000 0.00012 0.00012 1.91705 R2 2.72540 0.00084 0.00000 0.00085 0.00085 2.72624 R3 1.92694 0.00025 0.00000 0.00028 0.00028 1.92722 R4 1.91693 0.00024 0.00000 0.00012 0.00012 1.91705 R5 1.92695 0.00025 0.00000 0.00028 0.00028 1.92722 A1 1.86469 0.00086 0.00000 0.00222 0.00221 1.86690 A2 1.85315 0.00136 0.00000 0.00423 0.00422 1.85737 A3 1.94322 0.00072 0.00000 0.00173 0.00172 1.94494 A4 1.86469 0.00086 0.00000 0.00222 0.00221 1.86690 A5 1.94322 0.00072 0.00000 0.00173 0.00172 1.94494 A6 1.85315 0.00136 0.00000 0.00423 0.00422 1.85737 D1 2.94961 -0.00400 0.00000 0.00000 -0.00000 2.94960 D2 -1.31746 -0.00150 0.00000 0.00723 0.00724 -1.31022 D3 -1.31745 -0.00150 0.00000 0.00723 0.00724 -1.31021 D4 0.69867 0.00100 0.00000 0.01447 0.01447 0.71315 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.006490 0.001800 NO RMS Displacement 0.003941 0.001200 NO Predicted change in Energy=-5.712159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.022859 -1.064109 0.407733 2 7 0 0.144597 -0.073208 0.546318 3 7 0 1.535477 0.073207 0.900298 4 1 0 1.748806 1.064109 0.858626 5 1 0 -0.466745 0.218618 1.308667 6 1 0 1.708012 -0.218617 1.862145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014461 0.000000 3 N 1.991110 1.442667 0.000000 4 H 2.805604 1.991109 1.014461 0.000000 5 H 1.629142 1.019841 2.048610 2.413723 0.000000 6 H 2.413728 2.048611 1.019843 1.629141 2.286280 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.6766681 24.4207284 23.8693687 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3859662279 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.98D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000288 -0.002042 0.001136 Rot= 1.000000 0.000134 0.000000 -0.000528 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911798851 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000798665 0.000321139 -0.003255616 2 7 -0.000793743 -0.000445271 0.003254688 3 7 -0.000858711 0.000445189 0.003237877 4 1 0.000854824 -0.000321198 -0.003241886 5 1 0.000004822 -0.000003434 0.000004015 6 1 -0.000005856 0.000003575 0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.003255616 RMS 0.001590328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003618077 RMS 0.001219820 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 170 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.66D-06 DEPred=-5.71D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 8.4853D-01 5.7434D-02 Trust test= 9.90D-01 RLast= 1.91D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00165 0.28668 R3 0.00073 0.00075 0.44185 R4 0.00635 0.00165 0.00072 0.45187 R5 0.00073 0.00075 -0.00368 0.00072 0.44184 A1 -0.00695 0.04030 -0.00247 -0.00695 -0.00247 A2 0.00366 -0.02876 0.01015 0.00366 0.01016 A3 0.01073 0.05932 0.00997 0.01073 0.00997 A4 -0.00695 0.04030 -0.00247 -0.00695 -0.00247 A5 0.01073 0.05933 0.00997 0.01073 0.00997 A6 0.00366 -0.02876 0.01016 0.00366 0.01016 D1 -0.01031 -0.03386 0.00024 -0.01031 0.00024 D2 -0.00015 -0.00091 0.00050 -0.00016 0.00050 D3 -0.00016 -0.00092 0.00050 -0.00016 0.00050 D4 0.01000 0.03203 0.00076 0.01000 0.00076 A1 A2 A3 A4 A5 A1 0.16441 A2 -0.01814 0.12716 A3 -0.01509 -0.04068 0.16918 A4 0.00441 -0.01814 -0.01509 0.16440 A5 -0.01509 -0.04069 0.00918 -0.01509 0.16919 A6 -0.01813 -0.03285 -0.04069 -0.01814 -0.04070 D1 0.00649 -0.00860 -0.01304 0.00649 -0.01304 D2 0.00387 -0.00305 0.00116 0.00387 0.00116 D3 0.00388 -0.00305 0.00115 0.00388 0.00115 D4 0.00126 0.00251 0.01535 0.00126 0.01535 A6 D1 D2 D3 D4 A6 0.12715 D1 -0.00860 0.01897 D2 -0.00305 -0.00044 0.00297 D3 -0.00305 -0.00043 0.00067 0.00297 D4 0.00251 -0.01754 0.00177 0.00176 0.02337 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02292 0.05386 0.13255 0.16000 0.16000 Eigenvalues --- 0.19512 0.36596 0.43921 0.44553 0.44553 Eigenvalues --- 0.462041000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.29244909D-02 Quartic linear search produced a step of -0.01126. Iteration 1 RMS(Cart)= 0.00007608 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91705 -0.00000 -0.00000 0.00001 0.00001 1.91706 R2 2.72624 0.00000 -0.00001 0.00009 0.00008 2.72633 R3 1.92722 -0.00000 -0.00000 0.00001 0.00000 1.92722 R4 1.91705 -0.00000 -0.00000 0.00001 0.00001 1.91706 R5 1.92722 -0.00000 -0.00000 0.00001 0.00000 1.92723 A1 1.86690 0.00058 -0.00002 -0.00004 -0.00006 1.86684 A2 1.85737 0.00121 -0.00005 0.00001 -0.00003 1.85734 A3 1.94494 0.00053 -0.00002 -0.00006 -0.00008 1.94486 A4 1.86690 0.00058 -0.00002 -0.00004 -0.00006 1.86683 A5 1.94494 0.00053 -0.00002 -0.00006 -0.00008 1.94486 A6 1.85737 0.00121 -0.00005 0.00001 -0.00003 1.85734 D1 2.94960 -0.00362 0.00000 0.00000 0.00000 2.94961 D2 -1.31022 -0.00155 -0.00008 -0.00004 -0.00012 -1.31034 D3 -1.31021 -0.00155 -0.00008 -0.00004 -0.00012 -1.31033 D4 0.71315 0.00053 -0.00016 -0.00008 -0.00024 0.71291 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000153 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-3.158948D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0145 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0198 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0145 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0198 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.9655 -DE/DX = 0.0006 ! ! A2 A(1,2,5) 106.4196 -DE/DX = 0.0012 ! ! A3 A(3,2,5) 111.4368 -DE/DX = 0.0005 ! ! A4 A(2,3,4) 106.9653 -DE/DX = 0.0006 ! ! A5 A(2,3,6) 111.4368 -DE/DX = 0.0005 ! ! A6 A(4,3,6) 106.4195 -DE/DX = 0.0012 ! ! D1 D(1,2,3,4) 168.9999 -DE/DX = -0.0036 ! ! D2 D(1,2,3,6) -75.07 -DE/DX = -0.0015 ! ! D3 D(5,2,3,4) -75.0698 -DE/DX = -0.0015 ! ! D4 D(5,2,3,6) 40.8603 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292118 RMS(Int)= 0.00290031 Iteration 2 RMS(Cart)= 0.00001190 RMS(Int)= 0.00290029 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00290029 Iteration 1 RMS(Cart)= 0.00120910 RMS(Int)= 0.00120307 Iteration 2 RMS(Cart)= 0.00050138 RMS(Int)= 0.00134137 Iteration 3 RMS(Cart)= 0.00020818 RMS(Int)= 0.00146689 Iteration 4 RMS(Cart)= 0.00008649 RMS(Int)= 0.00152768 Iteration 5 RMS(Cart)= 0.00003594 RMS(Int)= 0.00155422 Iteration 6 RMS(Cart)= 0.00001493 RMS(Int)= 0.00156545 Iteration 7 RMS(Cart)= 0.00000621 RMS(Int)= 0.00157016 Iteration 8 RMS(Cart)= 0.00000258 RMS(Int)= 0.00157212 Iteration 9 RMS(Cart)= 0.00000107 RMS(Int)= 0.00157293 Iteration 10 RMS(Cart)= 0.00000045 RMS(Int)= 0.00157327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.022493 -1.064363 0.413099 2 7 0 0.145293 -0.072356 0.543145 3 7 0 1.536383 0.072355 0.897178 4 1 0 1.745920 1.064363 0.863164 5 1 0 -0.463542 0.219312 1.307559 6 1 0 1.705728 -0.219311 1.859641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014466 0.000000 3 N 1.989108 1.442709 0.000000 4 H 2.803804 1.989107 1.014467 0.000000 5 H 1.625547 1.019843 2.046878 2.406932 0.000000 6 H 2.406937 2.046880 1.019845 1.625546 2.280991 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.4839387 24.4457715 23.8878689 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3955168382 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.92D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001009 0.001009 -0.003964 Rot= 1.000000 -0.000066 0.000000 0.000261 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911682656 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000758303 0.000115630 -0.003715395 2 7 -0.001322695 -0.001015923 0.003500897 3 7 -0.000511852 0.001015914 0.003707015 4 1 0.001110080 -0.000115742 -0.003626515 5 1 -0.000201623 0.000394658 0.000020176 6 1 0.000167788 -0.000394538 0.000113823 ------------------------------------------------------------------- Cartesian Forces: Max 0.003715395 RMS 0.001814408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004174038 RMS 0.001440870 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 171 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00165 0.28668 R3 0.00073 0.00075 0.44185 R4 0.00635 0.00165 0.00072 0.45187 R5 0.00073 0.00075 -0.00368 0.00072 0.44184 A1 -0.00695 0.04030 -0.00247 -0.00695 -0.00247 A2 0.00366 -0.02876 0.01015 0.00366 0.01016 A3 0.01073 0.05932 0.00997 0.01073 0.00997 A4 -0.00695 0.04030 -0.00247 -0.00695 -0.00247 A5 0.01073 0.05933 0.00997 0.01073 0.00997 A6 0.00366 -0.02876 0.01016 0.00366 0.01016 D1 -0.01031 -0.03386 0.00024 -0.01031 0.00024 D2 -0.00015 -0.00091 0.00050 -0.00016 0.00050 D3 -0.00016 -0.00092 0.00050 -0.00016 0.00050 D4 0.01000 0.03203 0.00076 0.01000 0.00076 A1 A2 A3 A4 A5 A1 0.16441 A2 -0.01814 0.12716 A3 -0.01509 -0.04068 0.16918 A4 0.00441 -0.01814 -0.01509 0.16440 A5 -0.01509 -0.04069 0.00918 -0.01509 0.16919 A6 -0.01813 -0.03285 -0.04069 -0.01814 -0.04070 D1 0.00649 -0.00860 -0.01304 0.00649 -0.01304 D2 0.00387 -0.00305 0.00116 0.00387 0.00116 D3 0.00388 -0.00305 0.00115 0.00388 0.00115 D4 0.00126 0.00251 0.01535 0.00126 0.01535 A6 D1 D2 D3 D4 A6 0.12715 D1 -0.00860 0.01897 D2 -0.00305 -0.00044 0.00297 D3 -0.00305 -0.00043 0.00067 0.00297 D4 0.00251 -0.01754 0.00177 0.00176 0.02337 ITU= 0 Eigenvalues --- 0.02298 0.05453 0.13239 0.16000 0.16000 Eigenvalues --- 0.19510 0.36591 0.43921 0.44553 0.44553 Eigenvalues --- 0.462051000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.16483252D-05 EMin= 2.29836644D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00394139 RMS(Int)= 0.00001727 Iteration 2 RMS(Cart)= 0.00001507 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000513 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91706 0.00024 0.00000 0.00012 0.00012 1.91719 R2 2.72633 0.00084 0.00000 0.00086 0.00086 2.72719 R3 1.92722 0.00025 0.00000 0.00027 0.00027 1.92750 R4 1.91706 0.00024 0.00000 0.00012 0.00012 1.91719 R5 1.92723 0.00025 0.00000 0.00027 0.00027 1.92750 A1 1.86400 0.00089 0.00000 0.00222 0.00222 1.86621 A2 1.85147 0.00143 0.00000 0.00425 0.00424 1.85571 A3 1.94229 0.00075 0.00000 0.00172 0.00171 1.94400 A4 1.86399 0.00089 0.00000 0.00222 0.00222 1.86621 A5 1.94229 0.00075 0.00000 0.00172 0.00171 1.94400 A6 1.85147 0.00143 0.00000 0.00425 0.00424 1.85571 D1 2.96706 -0.00417 0.00000 0.00000 -0.00000 2.96706 D2 -1.30289 -0.00157 0.00000 0.00724 0.00724 -1.29565 D3 -1.30288 -0.00157 0.00000 0.00723 0.00724 -1.29564 D4 0.71036 0.00103 0.00000 0.01447 0.01448 0.72484 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.006514 0.001800 NO RMS Displacement 0.003946 0.001200 NO Predicted change in Energy=-5.775037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.022627 -1.066216 0.414092 2 7 0 0.145011 -0.074106 0.544047 3 7 0 1.536200 0.074105 0.898105 4 1 0 1.745563 1.066216 0.864100 5 1 0 -0.466033 0.222653 1.304924 6 1 0 1.709176 -0.222652 1.858517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014531 0.000000 3 N 1.991115 1.443167 0.000000 4 H 2.806469 1.991114 1.014532 0.000000 5 H 1.628304 1.019988 2.048537 2.407713 0.000000 6 H 2.407717 2.048539 1.019989 1.628303 2.288295 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.5582125 24.4269980 23.8499950 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3794732566 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.96D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000292 -0.002038 0.001153 Rot= 1.000000 0.000134 0.000000 -0.000527 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911688377 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000840617 0.000306070 -0.003415260 2 7 -0.000836427 -0.000423759 0.003414138 3 7 -0.000897448 0.000423658 0.003398326 4 1 0.000894315 -0.000306147 -0.003402221 5 1 0.000004944 -0.000003396 0.000004076 6 1 -0.000006000 0.000003575 0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415260 RMS 0.001666702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003790397 RMS 0.001278587 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 171 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.72D-06 DEPred=-5.78D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 8.4853D-01 5.7465D-02 Trust test= 9.91D-01 RLast= 1.92D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00152 0.28582 R3 0.00073 0.00064 0.44186 R4 0.00634 0.00152 0.00073 0.45187 R5 0.00073 0.00065 -0.00366 0.00073 0.44186 A1 -0.00693 0.04024 -0.00244 -0.00693 -0.00244 A2 0.00367 -0.02879 0.01017 0.00368 0.01018 A3 0.01078 0.05942 0.01003 0.01079 0.01004 A4 -0.00693 0.04024 -0.00244 -0.00693 -0.00244 A5 0.01079 0.05942 0.01003 0.01079 0.01004 A6 0.00367 -0.02880 0.01018 0.00368 0.01018 D1 -0.01034 -0.03378 0.00019 -0.01034 0.00019 D2 -0.00015 -0.00092 0.00050 -0.00015 0.00050 D3 -0.00015 -0.00093 0.00051 -0.00015 0.00051 D4 0.01004 0.03193 0.00082 0.01003 0.00082 A1 A2 A3 A4 A5 A1 0.16446 A2 -0.01811 0.12717 A3 -0.01500 -0.04064 0.16927 A4 0.00446 -0.01811 -0.01501 0.16446 A5 -0.01501 -0.04064 0.00927 -0.01501 0.16928 A6 -0.01810 -0.03283 -0.04065 -0.01811 -0.04065 D1 0.00642 -0.00865 -0.01315 0.00642 -0.01316 D2 0.00388 -0.00304 0.00117 0.00388 0.00117 D3 0.00389 -0.00304 0.00116 0.00389 0.00117 D4 0.00134 0.00256 0.01549 0.00135 0.01549 A6 D1 D2 D3 D4 A6 0.12716 D1 -0.00864 0.01907 D2 -0.00304 -0.00045 0.00297 D3 -0.00304 -0.00044 0.00067 0.00297 D4 0.00256 -0.01766 0.00178 0.00178 0.02352 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02320 0.05406 0.13229 0.16000 0.16000 Eigenvalues --- 0.19498 0.36554 0.43924 0.44553 0.44553 Eigenvalues --- 0.462051000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.31975683D-02 Quartic linear search produced a step of -0.01110. Iteration 1 RMS(Cart)= 0.00007591 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91719 -0.00000 -0.00000 0.00001 0.00001 1.91719 R2 2.72719 0.00000 -0.00001 0.00009 0.00008 2.72727 R3 1.92750 -0.00000 -0.00000 0.00001 0.00000 1.92750 R4 1.91719 -0.00000 -0.00000 0.00001 0.00001 1.91719 R5 1.92750 -0.00000 -0.00000 0.00001 0.00000 1.92750 A1 1.86621 0.00061 -0.00002 -0.00004 -0.00007 1.86615 A2 1.85571 0.00127 -0.00005 0.00001 -0.00003 1.85568 A3 1.94400 0.00055 -0.00002 -0.00006 -0.00008 1.94392 A4 1.86621 0.00061 -0.00002 -0.00004 -0.00007 1.86615 A5 1.94400 0.00055 -0.00002 -0.00006 -0.00008 1.94392 A6 1.85571 0.00127 -0.00005 0.00001 -0.00003 1.85568 D1 2.96706 -0.00379 0.00000 0.00000 0.00000 2.96706 D2 -1.29565 -0.00162 -0.00008 -0.00004 -0.00012 -1.29577 D3 -1.29564 -0.00162 -0.00008 -0.00004 -0.00012 -1.29576 D4 0.72484 0.00055 -0.00016 -0.00008 -0.00024 0.72460 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-3.392049D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0145 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4432 -DE/DX = 0.0 ! ! R3 R(2,5) 1.02 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0145 -DE/DX = 0.0 ! ! R5 R(3,6) 1.02 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.9262 -DE/DX = 0.0006 ! ! A2 A(1,2,5) 106.3246 -DE/DX = 0.0013 ! ! A3 A(3,2,5) 111.3831 -DE/DX = 0.0006 ! ! A4 A(2,3,4) 106.926 -DE/DX = 0.0006 ! ! A5 A(2,3,6) 111.3832 -DE/DX = 0.0006 ! ! A6 A(4,3,6) 106.3244 -DE/DX = 0.0013 ! ! D1 D(1,2,3,4) 169.9999 -DE/DX = -0.0038 ! ! D2 D(1,2,3,6) -74.2351 -DE/DX = -0.0016 ! ! D3 D(5,2,3,4) -74.2348 -DE/DX = -0.0016 ! ! D4 D(5,2,3,6) 41.5302 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292191 RMS(Int)= 0.00290245 Iteration 2 RMS(Cart)= 0.00001192 RMS(Int)= 0.00290243 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00290243 Iteration 1 RMS(Cart)= 0.00121118 RMS(Int)= 0.00120573 Iteration 2 RMS(Cart)= 0.00050297 RMS(Int)= 0.00134439 Iteration 3 RMS(Cart)= 0.00020914 RMS(Int)= 0.00147043 Iteration 4 RMS(Cart)= 0.00008701 RMS(Int)= 0.00153157 Iteration 5 RMS(Cart)= 0.00003621 RMS(Int)= 0.00155831 Iteration 6 RMS(Cart)= 0.00001507 RMS(Int)= 0.00156964 Iteration 7 RMS(Cart)= 0.00000627 RMS(Int)= 0.00157440 Iteration 8 RMS(Cart)= 0.00000261 RMS(Int)= 0.00157638 Iteration 9 RMS(Cart)= 0.00000109 RMS(Int)= 0.00157721 Iteration 10 RMS(Cart)= 0.00000045 RMS(Int)= 0.00157755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.022243 -1.066420 0.419475 2 7 0 0.145709 -0.073273 0.540868 3 7 0 1.537106 0.073273 0.894980 4 1 0 1.742653 1.066420 0.868644 5 1 0 -0.462833 0.223333 1.303810 6 1 0 1.706898 -0.223332 1.856009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014537 0.000000 3 N 1.989114 1.443210 0.000000 4 H 2.804572 1.989113 1.014537 0.000000 5 H 1.624694 1.019989 2.046806 2.400903 0.000000 6 H 2.400908 2.046808 1.019991 1.624693 2.283017 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.3661739 24.4517563 23.8687493 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3890365663 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.90D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001011 0.000985 -0.003971 Rot= 1.000000 -0.000065 0.000000 0.000254 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911566904 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000799430 0.000094343 -0.003874821 2 7 -0.001364912 -0.000993600 0.003664346 3 7 -0.000552886 0.000993579 0.003870738 4 1 0.001150177 -0.000094483 -0.003786239 5 1 -0.000200856 0.000398397 0.000016092 6 1 0.000169048 -0.000398236 0.000109883 ------------------------------------------------------------------- Cartesian Forces: Max 0.003874821 RMS 0.001889759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004347317 RMS 0.001499132 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 172 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00152 0.28582 R3 0.00073 0.00064 0.44186 R4 0.00634 0.00152 0.00073 0.45187 R5 0.00073 0.00065 -0.00366 0.00073 0.44186 A1 -0.00693 0.04024 -0.00244 -0.00693 -0.00244 A2 0.00367 -0.02879 0.01017 0.00368 0.01018 A3 0.01078 0.05942 0.01003 0.01079 0.01004 A4 -0.00693 0.04024 -0.00244 -0.00693 -0.00244 A5 0.01079 0.05942 0.01003 0.01079 0.01004 A6 0.00367 -0.02880 0.01018 0.00368 0.01018 D1 -0.01034 -0.03378 0.00019 -0.01034 0.00019 D2 -0.00015 -0.00092 0.00050 -0.00015 0.00050 D3 -0.00015 -0.00093 0.00051 -0.00015 0.00051 D4 0.01004 0.03193 0.00082 0.01003 0.00082 A1 A2 A3 A4 A5 A1 0.16446 A2 -0.01811 0.12717 A3 -0.01500 -0.04064 0.16927 A4 0.00446 -0.01811 -0.01501 0.16446 A5 -0.01501 -0.04064 0.00927 -0.01501 0.16928 A6 -0.01810 -0.03283 -0.04065 -0.01811 -0.04065 D1 0.00642 -0.00865 -0.01315 0.00642 -0.01316 D2 0.00388 -0.00304 0.00117 0.00388 0.00117 D3 0.00389 -0.00304 0.00116 0.00389 0.00117 D4 0.00134 0.00256 0.01549 0.00135 0.01549 A6 D1 D2 D3 D4 A6 0.12716 D1 -0.00864 0.01907 D2 -0.00304 -0.00045 0.00297 D3 -0.00304 -0.00044 0.00067 0.00297 D4 0.00256 -0.01766 0.00178 0.00178 0.02352 ITU= 0 Eigenvalues --- 0.02326 0.05472 0.13213 0.16000 0.16000 Eigenvalues --- 0.19496 0.36549 0.43924 0.44553 0.44553 Eigenvalues --- 0.462051000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17813826D-05 EMin= 2.32575065D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00394758 RMS(Int)= 0.00001729 Iteration 2 RMS(Cart)= 0.00001506 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000511 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91720 0.00024 0.00000 0.00012 0.00012 1.91732 R2 2.72727 0.00084 0.00000 0.00088 0.00088 2.72815 R3 1.92750 0.00025 0.00000 0.00027 0.00027 1.92777 R4 1.91720 0.00024 0.00000 0.00012 0.00012 1.91732 R5 1.92750 0.00025 0.00000 0.00027 0.00027 1.92777 A1 1.86331 0.00092 0.00000 0.00223 0.00223 1.86554 A2 1.84980 0.00149 0.00000 0.00427 0.00426 1.85406 A3 1.94136 0.00077 0.00000 0.00170 0.00170 1.94306 A4 1.86331 0.00092 0.00000 0.00223 0.00223 1.86554 A5 1.94136 0.00077 0.00000 0.00170 0.00170 1.94306 A6 1.84979 0.00149 0.00000 0.00427 0.00426 1.85405 D1 2.98451 -0.00435 0.00000 0.00000 -0.00000 2.98451 D2 -1.28830 -0.00165 0.00000 0.00724 0.00724 -1.28106 D3 -1.28830 -0.00165 0.00000 0.00724 0.00724 -1.28106 D4 0.72207 0.00105 0.00000 0.01448 0.01448 0.73655 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.006541 0.001800 NO RMS Displacement 0.003952 0.001200 NO Predicted change in Energy=-5.839355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.022391 -1.068269 0.420473 2 7 0 0.145421 -0.075022 0.541783 3 7 0 1.536922 0.075021 0.895921 4 1 0 1.742306 1.068269 0.869592 5 1 0 -0.465327 0.226665 1.301151 6 1 0 1.710359 -0.226664 1.854866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014603 0.000000 3 N 1.991136 1.443676 0.000000 4 H 2.807252 1.991134 1.014603 0.000000 5 H 1.627465 1.020131 2.048465 2.401705 0.000000 6 H 2.401709 2.048466 1.020132 1.627464 2.290353 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.4402623 24.4328245 23.8305807 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3728614010 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.94D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000296 -0.002034 0.001169 Rot= 1.000000 0.000134 0.000000 -0.000525 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911572691 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000882329 0.000287981 -0.003572558 2 7 -0.000878996 -0.000398035 0.003571210 3 7 -0.000935148 0.000397918 0.003556630 4 1 0.000932890 -0.000288074 -0.003560376 5 1 0.000005065 -0.000003358 0.000004135 6 1 -0.000006140 0.000003568 0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.003572558 RMS 0.001741987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003959964 RMS 0.001336483 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 172 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.79D-06 DEPred=-5.84D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 8.4853D-01 5.7513D-02 Trust test= 9.91D-01 RLast= 1.92D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00140 0.28498 R3 0.00074 0.00055 0.44188 R4 0.00634 0.00140 0.00074 0.45187 R5 0.00074 0.00055 -0.00365 0.00074 0.44188 A1 -0.00691 0.04017 -0.00241 -0.00691 -0.00240 A2 0.00369 -0.02883 0.01019 0.00369 0.01020 A3 0.01084 0.05951 0.01010 0.01084 0.01010 A4 -0.00690 0.04017 -0.00240 -0.00691 -0.00240 A5 0.01084 0.05951 0.01010 0.01084 0.01010 A6 0.00369 -0.02883 0.01020 0.00369 0.01020 D1 -0.01037 -0.03370 0.00014 -0.01037 0.00014 D2 -0.00015 -0.00094 0.00051 -0.00015 0.00051 D3 -0.00015 -0.00094 0.00051 -0.00015 0.00051 D4 0.01007 0.03182 0.00088 0.01007 0.00088 A1 A2 A3 A4 A5 A1 0.16451 A2 -0.01808 0.12719 A3 -0.01492 -0.04059 0.16935 A4 0.00451 -0.01808 -0.01493 0.16451 A5 -0.01493 -0.04060 0.00936 -0.01493 0.16936 A6 -0.01807 -0.03281 -0.04060 -0.01808 -0.04060 D1 0.00635 -0.00869 -0.01327 0.00635 -0.01327 D2 0.00389 -0.00304 0.00118 0.00389 0.00118 D3 0.00389 -0.00304 0.00118 0.00389 0.00118 D4 0.00143 0.00261 0.01563 0.00143 0.01563 A6 D1 D2 D3 D4 A6 0.12718 D1 -0.00869 0.01918 D2 -0.00304 -0.00046 0.00297 D3 -0.00304 -0.00045 0.00067 0.00297 D4 0.00261 -0.01779 0.00179 0.00179 0.02368 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02347 0.05425 0.13203 0.16000 0.16000 Eigenvalues --- 0.19484 0.36512 0.43928 0.44553 0.44553 Eigenvalues --- 0.462061000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.34656823D-02 Quartic linear search produced a step of -0.01093. Iteration 1 RMS(Cart)= 0.00007573 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91732 -0.00000 -0.00000 0.00001 0.00001 1.91733 R2 2.72815 0.00000 -0.00001 0.00009 0.00008 2.72824 R3 1.92777 -0.00000 -0.00000 0.00001 0.00000 1.92777 R4 1.91732 -0.00000 -0.00000 0.00001 0.00001 1.91733 R5 1.92777 -0.00000 -0.00000 0.00001 0.00000 1.92777 A1 1.86554 0.00064 -0.00002 -0.00004 -0.00007 1.86547 A2 1.85406 0.00133 -0.00005 0.00002 -0.00003 1.85403 A3 1.94306 0.00057 -0.00002 -0.00006 -0.00008 1.94298 A4 1.86554 0.00064 -0.00002 -0.00004 -0.00007 1.86547 A5 1.94306 0.00057 -0.00002 -0.00006 -0.00008 1.94298 A6 1.85405 0.00133 -0.00005 0.00002 -0.00003 1.85402 D1 2.98451 -0.00396 0.00000 0.00000 0.00000 2.98451 D2 -1.28106 -0.00170 -0.00008 -0.00004 -0.00012 -1.28118 D3 -1.28106 -0.00170 -0.00008 -0.00004 -0.00012 -1.28117 D4 0.73655 0.00057 -0.00016 -0.00008 -0.00024 0.73632 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-3.627615D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0146 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4437 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0201 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0146 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0201 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.8874 -DE/DX = 0.0006 ! ! A2 A(1,2,5) 106.2297 -DE/DX = 0.0013 ! ! A3 A(3,2,5) 111.329 -DE/DX = 0.0006 ! ! A4 A(2,3,4) 106.8873 -DE/DX = 0.0006 ! ! A5 A(2,3,6) 111.3291 -DE/DX = 0.0006 ! ! A6 A(4,3,6) 106.2295 -DE/DX = 0.0013 ! ! D1 D(1,2,3,4) 170.9999 -DE/DX = -0.004 ! ! D2 D(1,2,3,6) -73.3995 -DE/DX = -0.0017 ! ! D3 D(5,2,3,4) -73.3992 -DE/DX = -0.0017 ! ! D4 D(5,2,3,6) 42.2014 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292260 RMS(Int)= 0.00290458 Iteration 2 RMS(Cart)= 0.00001195 RMS(Int)= 0.00290456 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00290456 Iteration 1 RMS(Cart)= 0.00121323 RMS(Int)= 0.00120836 Iteration 2 RMS(Cart)= 0.00050455 RMS(Int)= 0.00134738 Iteration 3 RMS(Cart)= 0.00021011 RMS(Int)= 0.00147395 Iteration 4 RMS(Cart)= 0.00008754 RMS(Int)= 0.00153545 Iteration 5 RMS(Cart)= 0.00003648 RMS(Int)= 0.00156238 Iteration 6 RMS(Cart)= 0.00001520 RMS(Int)= 0.00157382 Iteration 7 RMS(Cart)= 0.00000634 RMS(Int)= 0.00157862 Iteration 8 RMS(Cart)= 0.00000264 RMS(Int)= 0.00158063 Iteration 9 RMS(Cart)= 0.00000110 RMS(Int)= 0.00158147 Iteration 10 RMS(Cart)= 0.00000046 RMS(Int)= 0.00158182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021991 -1.068423 0.425871 2 7 0 0.146121 -0.074210 0.538600 3 7 0 1.537828 0.074209 0.892791 4 1 0 1.739374 1.068423 0.874141 5 1 0 -0.462130 0.227330 1.300030 6 1 0 1.708087 -0.227330 1.852353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014608 0.000000 3 N 1.989135 1.443720 0.000000 4 H 2.805256 1.989133 1.014608 0.000000 5 H 1.623840 1.020133 2.046735 2.394877 0.000000 6 H 2.394881 2.046736 1.020134 1.623839 2.285085 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.2489306 24.4572950 23.8495896 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3824375144 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.88D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001012 0.000960 -0.003977 Rot= 1.000000 -0.000063 0.000000 0.000248 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911446012 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000840290 0.000070076 -0.004031854 2 7 -0.001406938 -0.000967075 0.003825458 3 7 -0.000592968 0.000967039 0.004032311 4 1 0.001189359 -0.000070237 -0.003943721 5 1 -0.000200084 0.000402071 0.000011933 6 1 0.000170341 -0.000401874 0.000105872 ------------------------------------------------------------------- Cartesian Forces: Max 0.004032311 RMS 0.001964094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004517880 RMS 0.001556627 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 173 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00140 0.28498 R3 0.00074 0.00055 0.44188 R4 0.00634 0.00140 0.00074 0.45187 R5 0.00074 0.00055 -0.00365 0.00074 0.44188 A1 -0.00691 0.04017 -0.00241 -0.00691 -0.00240 A2 0.00369 -0.02883 0.01019 0.00369 0.01020 A3 0.01084 0.05951 0.01010 0.01084 0.01010 A4 -0.00690 0.04017 -0.00240 -0.00691 -0.00240 A5 0.01084 0.05951 0.01010 0.01084 0.01010 A6 0.00369 -0.02883 0.01020 0.00369 0.01020 D1 -0.01037 -0.03370 0.00014 -0.01037 0.00014 D2 -0.00015 -0.00094 0.00051 -0.00015 0.00051 D3 -0.00015 -0.00094 0.00051 -0.00015 0.00051 D4 0.01007 0.03182 0.00088 0.01007 0.00088 A1 A2 A3 A4 A5 A1 0.16451 A2 -0.01808 0.12719 A3 -0.01492 -0.04059 0.16935 A4 0.00451 -0.01808 -0.01493 0.16451 A5 -0.01493 -0.04060 0.00936 -0.01493 0.16936 A6 -0.01807 -0.03281 -0.04060 -0.01808 -0.04060 D1 0.00635 -0.00869 -0.01327 0.00635 -0.01327 D2 0.00389 -0.00304 0.00118 0.00389 0.00118 D3 0.00389 -0.00304 0.00118 0.00389 0.00118 D4 0.00143 0.00261 0.01563 0.00143 0.01563 A6 D1 D2 D3 D4 A6 0.12718 D1 -0.00869 0.01918 D2 -0.00304 -0.00046 0.00297 D3 -0.00304 -0.00045 0.00067 0.00297 D4 0.00261 -0.01779 0.00179 0.00179 0.02368 ITU= 0 Eigenvalues --- 0.02353 0.05491 0.13187 0.16000 0.16000 Eigenvalues --- 0.19482 0.36506 0.43928 0.44553 0.44553 Eigenvalues --- 0.462071000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19173314D-05 EMin= 2.35263797D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00395488 RMS(Int)= 0.00001733 Iteration 2 RMS(Cart)= 0.00001507 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000509 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91733 0.00024 0.00000 0.00012 0.00012 1.91746 R2 2.72824 0.00084 0.00000 0.00090 0.00090 2.72913 R3 1.92777 0.00025 0.00000 0.00026 0.00026 1.92803 R4 1.91733 0.00024 0.00000 0.00012 0.00012 1.91746 R5 1.92777 0.00025 0.00000 0.00026 0.00026 1.92804 A1 1.86264 0.00095 0.00000 0.00224 0.00223 1.86487 A2 1.84812 0.00156 0.00000 0.00429 0.00428 1.85240 A3 1.94042 0.00079 0.00000 0.00169 0.00169 1.94211 A4 1.86264 0.00095 0.00000 0.00224 0.00223 1.86487 A5 1.94042 0.00079 0.00000 0.00169 0.00169 1.94211 A6 1.84812 0.00156 0.00000 0.00429 0.00428 1.85240 D1 3.00197 -0.00452 0.00000 0.00000 -0.00000 3.00196 D2 -1.27371 -0.00172 0.00000 0.00724 0.00725 -1.26646 D3 -1.27370 -0.00172 0.00000 0.00724 0.00725 -1.26646 D4 0.73381 0.00108 0.00000 0.01449 0.01449 0.74830 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.006570 0.001800 NO RMS Displacement 0.003959 0.001200 NO Predicted change in Energy=-5.905123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.022154 -1.070268 0.426874 2 7 0 0.145827 -0.075956 0.539528 3 7 0 1.537643 0.075956 0.893746 4 1 0 1.739037 1.070268 0.875100 5 1 0 -0.464628 0.230655 1.297347 6 1 0 1.711563 -0.230654 1.851190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014674 0.000000 3 N 1.991171 1.444195 0.000000 4 H 2.807951 1.991170 1.014674 0.000000 5 H 1.626624 1.020272 2.048393 2.395700 0.000000 6 H 2.395705 2.048394 1.020273 1.626624 2.292456 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.3229228 24.4382097 23.8111271 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3661344103 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.92D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000301 -0.002030 0.001187 Rot= 1.000000 0.000134 -0.000000 -0.000525 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911451866 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000923781 0.000266930 -0.003727409 2 7 -0.000921433 -0.000368187 0.003725799 3 7 -0.000971776 0.000368059 0.003712688 4 1 0.000970519 -0.000267035 -0.003716245 5 1 0.000005186 -0.000003320 0.000004195 6 1 -0.000006277 0.000003553 0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.003727409 RMS 0.001816163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004126719 RMS 0.001393485 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 173 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.85D-06 DEPred=-5.91D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 8.4853D-01 5.7576D-02 Trust test= 9.91D-01 RLast= 1.92D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00128 0.28414 R3 0.00075 0.00046 0.44190 R4 0.00634 0.00128 0.00075 0.45187 R5 0.00075 0.00047 -0.00362 0.00075 0.44190 A1 -0.00689 0.04010 -0.00237 -0.00689 -0.00237 A2 0.00370 -0.02886 0.01022 0.00370 0.01022 A3 0.01089 0.05960 0.01016 0.01089 0.01016 A4 -0.00688 0.04010 -0.00237 -0.00689 -0.00237 A5 0.01089 0.05960 0.01016 0.01090 0.01016 A6 0.00370 -0.02886 0.01022 0.00371 0.01023 D1 -0.01041 -0.03362 0.00009 -0.01041 0.00009 D2 -0.00015 -0.00096 0.00051 -0.00015 0.00051 D3 -0.00015 -0.00096 0.00051 -0.00015 0.00051 D4 0.01011 0.03170 0.00094 0.01011 0.00094 A1 A2 A3 A4 A5 A1 0.16456 A2 -0.01805 0.12721 A3 -0.01484 -0.04054 0.16944 A4 0.00456 -0.01805 -0.01485 0.16456 A5 -0.01485 -0.04055 0.00945 -0.01485 0.16945 A6 -0.01804 -0.03279 -0.04055 -0.01804 -0.04056 D1 0.00627 -0.00874 -0.01338 0.00627 -0.01339 D2 0.00389 -0.00303 0.00119 0.00389 0.00119 D3 0.00390 -0.00304 0.00119 0.00390 0.00119 D4 0.00152 0.00267 0.01576 0.00152 0.01577 A6 D1 D2 D3 D4 A6 0.12720 D1 -0.00874 0.01929 D2 -0.00303 -0.00047 0.00297 D3 -0.00303 -0.00046 0.00067 0.00297 D4 0.00267 -0.01792 0.00180 0.00180 0.02383 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02373 0.05444 0.13177 0.16000 0.16000 Eigenvalues --- 0.19471 0.36470 0.43932 0.44553 0.44553 Eigenvalues --- 0.462081000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.37285431D-02 Quartic linear search produced a step of -0.01077. Iteration 1 RMS(Cart)= 0.00007554 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91746 -0.00000 -0.00000 0.00001 0.00001 1.91746 R2 2.72913 0.00000 -0.00001 0.00009 0.00008 2.72922 R3 1.92803 -0.00000 -0.00000 0.00001 0.00000 1.92804 R4 1.91746 -0.00000 -0.00000 0.00001 0.00001 1.91746 R5 1.92804 -0.00000 -0.00000 0.00001 0.00000 1.92804 A1 1.86487 0.00067 -0.00002 -0.00004 -0.00007 1.86481 A2 1.85240 0.00140 -0.00005 0.00002 -0.00003 1.85237 A3 1.94211 0.00060 -0.00002 -0.00006 -0.00008 1.94202 A4 1.86487 0.00067 -0.00002 -0.00004 -0.00007 1.86480 A5 1.94211 0.00060 -0.00002 -0.00006 -0.00008 1.94202 A6 1.85240 0.00140 -0.00005 0.00002 -0.00003 1.85237 D1 3.00196 -0.00413 0.00000 0.00000 0.00000 3.00197 D2 -1.26646 -0.00177 -0.00008 -0.00004 -0.00012 -1.26658 D3 -1.26646 -0.00177 -0.00008 -0.00004 -0.00012 -1.26657 D4 0.74830 0.00059 -0.00016 -0.00008 -0.00023 0.74807 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000156 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-3.865329D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0147 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4442 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0203 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0147 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0203 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.8493 -DE/DX = 0.0007 ! ! A2 A(1,2,5) 106.1349 -DE/DX = 0.0014 ! ! A3 A(3,2,5) 111.2745 -DE/DX = 0.0006 ! ! A4 A(2,3,4) 106.8492 -DE/DX = 0.0007 ! ! A5 A(2,3,6) 111.2745 -DE/DX = 0.0006 ! ! A6 A(4,3,6) 106.1347 -DE/DX = 0.0014 ! ! D1 D(1,2,3,4) 171.9999 -DE/DX = -0.0041 ! ! D2 D(1,2,3,6) -72.563 -DE/DX = -0.0018 ! ! D3 D(5,2,3,4) -72.5628 -DE/DX = -0.0018 ! ! D4 D(5,2,3,6) 42.8743 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292326 RMS(Int)= 0.00290669 Iteration 2 RMS(Cart)= 0.00001197 RMS(Int)= 0.00290667 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00290667 Iteration 1 RMS(Cart)= 0.00121525 RMS(Int)= 0.00121099 Iteration 2 RMS(Cart)= 0.00050612 RMS(Int)= 0.00135036 Iteration 3 RMS(Cart)= 0.00021106 RMS(Int)= 0.00147745 Iteration 4 RMS(Cart)= 0.00008806 RMS(Int)= 0.00153931 Iteration 5 RMS(Cart)= 0.00003675 RMS(Int)= 0.00156643 Iteration 6 RMS(Cart)= 0.00001534 RMS(Int)= 0.00157797 Iteration 7 RMS(Cart)= 0.00000640 RMS(Int)= 0.00158282 Iteration 8 RMS(Cart)= 0.00000267 RMS(Int)= 0.00158485 Iteration 9 RMS(Cart)= 0.00000112 RMS(Int)= 0.00158570 Iteration 10 RMS(Cart)= 0.00000047 RMS(Int)= 0.00158606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021735 -1.070371 0.432287 2 7 0 0.146529 -0.075165 0.536341 3 7 0 1.538550 0.075165 0.890611 4 1 0 1.736082 1.070371 0.879655 5 1 0 -0.461433 0.231306 1.296220 6 1 0 1.709296 -0.231305 1.848673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014679 0.000000 3 N 1.989171 1.444240 0.000000 4 H 2.805857 1.989170 1.014680 0.000000 5 H 1.622984 1.020274 2.046664 2.388855 0.000000 6 H 2.388860 2.046665 1.020275 1.622983 2.287199 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.1323119 24.4623890 23.8303904 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3757232209 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.86D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001014 0.000936 -0.003983 Rot= 1.000000 -0.000062 0.000000 0.000242 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911320054 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000880863 0.000042892 -0.004186391 2 7 -0.001448758 -0.000936433 0.003984127 3 7 -0.000632061 0.000936379 0.004191637 4 1 0.001227594 -0.000043061 -0.004098861 5 1 -0.000199307 0.000405675 0.000007699 6 1 0.000171669 -0.000405452 0.000101788 ------------------------------------------------------------------- Cartesian Forces: Max 0.004191637 RMS 0.002037385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004685666 RMS 0.001613321 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 174 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00128 0.28414 R3 0.00075 0.00046 0.44190 R4 0.00634 0.00128 0.00075 0.45187 R5 0.00075 0.00047 -0.00362 0.00075 0.44190 A1 -0.00689 0.04010 -0.00237 -0.00689 -0.00237 A2 0.00370 -0.02886 0.01022 0.00370 0.01022 A3 0.01089 0.05960 0.01016 0.01089 0.01016 A4 -0.00688 0.04010 -0.00237 -0.00689 -0.00237 A5 0.01089 0.05960 0.01016 0.01090 0.01016 A6 0.00370 -0.02886 0.01022 0.00371 0.01023 D1 -0.01041 -0.03362 0.00009 -0.01041 0.00009 D2 -0.00015 -0.00096 0.00051 -0.00015 0.00051 D3 -0.00015 -0.00096 0.00051 -0.00015 0.00051 D4 0.01011 0.03170 0.00094 0.01011 0.00094 A1 A2 A3 A4 A5 A1 0.16456 A2 -0.01805 0.12721 A3 -0.01484 -0.04054 0.16944 A4 0.00456 -0.01805 -0.01485 0.16456 A5 -0.01485 -0.04055 0.00945 -0.01485 0.16945 A6 -0.01804 -0.03279 -0.04055 -0.01804 -0.04056 D1 0.00627 -0.00874 -0.01338 0.00627 -0.01339 D2 0.00389 -0.00303 0.00119 0.00389 0.00119 D3 0.00390 -0.00304 0.00119 0.00390 0.00119 D4 0.00152 0.00267 0.01576 0.00152 0.01577 A6 D1 D2 D3 D4 A6 0.12720 D1 -0.00874 0.01929 D2 -0.00303 -0.00047 0.00297 D3 -0.00303 -0.00046 0.00067 0.00297 D4 0.00267 -0.01792 0.00180 0.00180 0.02383 ITU= 0 Eigenvalues --- 0.02379 0.05510 0.13161 0.16000 0.16000 Eigenvalues --- 0.19469 0.36463 0.43932 0.44553 0.44553 Eigenvalues --- 0.462081000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20562052D-05 EMin= 2.37899937D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00396329 RMS(Int)= 0.00001738 Iteration 2 RMS(Cart)= 0.00001508 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91747 0.00024 0.00000 0.00013 0.00013 1.91759 R2 2.72922 0.00084 0.00000 0.00091 0.00091 2.73013 R3 1.92804 0.00025 0.00000 0.00026 0.00026 1.92830 R4 1.91747 0.00024 0.00000 0.00013 0.00013 1.91759 R5 1.92804 0.00025 0.00000 0.00026 0.00026 1.92830 A1 1.86197 0.00098 0.00000 0.00225 0.00224 1.86422 A2 1.84645 0.00162 0.00000 0.00431 0.00430 1.85075 A3 1.93947 0.00082 0.00000 0.00169 0.00168 1.94115 A4 1.86197 0.00098 0.00000 0.00225 0.00224 1.86422 A5 1.93947 0.00082 0.00000 0.00168 0.00168 1.94115 A6 1.84645 0.00162 0.00000 0.00431 0.00430 1.85075 D1 3.01942 -0.00469 0.00000 0.00000 -0.00000 3.01942 D2 -1.25910 -0.00179 0.00000 0.00725 0.00725 -1.25185 D3 -1.25910 -0.00179 0.00000 0.00725 0.00725 -1.25184 D4 0.74557 0.00110 0.00000 0.01450 0.01451 0.76007 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.006600 0.001800 NO RMS Displacement 0.003968 0.001200 NO Predicted change in Energy=-5.972353D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021913 -1.072212 0.433296 2 7 0 0.146230 -0.076911 0.537282 3 7 0 1.538363 0.076910 0.891581 4 1 0 1.735756 1.072212 0.880626 5 1 0 -0.463936 0.234624 1.293511 6 1 0 1.712789 -0.234623 1.847490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014746 0.000000 3 N 1.991223 1.444723 0.000000 4 H 2.808568 1.991221 1.014746 0.000000 5 H 1.625783 1.020410 2.048322 2.389701 0.000000 6 H 2.389705 2.048323 1.020411 1.625782 2.294606 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.2062975 24.4431555 23.7916349 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3592959518 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.90D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000305 -0.002028 0.001204 Rot= 1.000000 0.000133 -0.000000 -0.000524 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911325976 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000964950 0.000242976 -0.003879711 2 7 -0.000963724 -0.000334308 0.003877795 3 7 -0.001007293 0.000334175 0.003866398 4 1 0.001007171 -0.000243086 -0.003869723 5 1 0.000005306 -0.000003283 0.000004259 6 1 -0.000006410 0.000003526 0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003879711 RMS 0.001889207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004290602 RMS 0.001449571 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 174 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.92D-06 DEPred=-5.97D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 8.4853D-01 5.7655D-02 Trust test= 9.92D-01 RLast= 1.92D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00116 0.28331 R3 0.00076 0.00038 0.44193 R4 0.00635 0.00116 0.00076 0.45187 R5 0.00077 0.00038 -0.00360 0.00076 0.44192 A1 -0.00686 0.04003 -0.00234 -0.00687 -0.00234 A2 0.00372 -0.02889 0.01024 0.00372 0.01024 A3 0.01094 0.05968 0.01022 0.01095 0.01023 A4 -0.00686 0.04003 -0.00233 -0.00687 -0.00233 A5 0.01095 0.05968 0.01022 0.01095 0.01023 A6 0.00372 -0.02888 0.01024 0.00372 0.01025 D1 -0.01044 -0.03355 0.00003 -0.01044 0.00003 D2 -0.00015 -0.00098 0.00051 -0.00015 0.00051 D3 -0.00015 -0.00098 0.00052 -0.00015 0.00052 D4 0.01015 0.03159 0.00100 0.01015 0.00100 A1 A2 A3 A4 A5 A1 0.16461 A2 -0.01802 0.12723 A3 -0.01476 -0.04050 0.16952 A4 0.00461 -0.01802 -0.01477 0.16461 A5 -0.01477 -0.04050 0.00953 -0.01477 0.16953 A6 -0.01801 -0.03277 -0.04050 -0.01801 -0.04051 D1 0.00620 -0.00878 -0.01349 0.00620 -0.01350 D2 0.00390 -0.00303 0.00120 0.00390 0.00120 D3 0.00390 -0.00303 0.00120 0.00391 0.00120 D4 0.00160 0.00272 0.01590 0.00161 0.01590 A6 D1 D2 D3 D4 A6 0.12722 D1 -0.00879 0.01941 D2 -0.00303 -0.00047 0.00297 D3 -0.00303 -0.00047 0.00067 0.00297 D4 0.00272 -0.01805 0.00181 0.00181 0.02397 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02399 0.05463 0.13152 0.16000 0.16000 Eigenvalues --- 0.19457 0.36427 0.43936 0.44553 0.44553 Eigenvalues --- 0.462101000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.39859653D-02 Quartic linear search produced a step of -0.01060. Iteration 1 RMS(Cart)= 0.00007537 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91759 -0.00000 -0.00000 0.00001 0.00001 1.91760 R2 2.73013 0.00000 -0.00001 0.00009 0.00008 2.73022 R3 1.92830 -0.00000 -0.00000 0.00001 0.00000 1.92830 R4 1.91759 -0.00000 -0.00000 0.00001 0.00001 1.91760 R5 1.92830 -0.00000 -0.00000 0.00001 0.00000 1.92830 A1 1.86422 0.00069 -0.00002 -0.00004 -0.00007 1.86415 A2 1.85075 0.00146 -0.00005 0.00002 -0.00003 1.85073 A3 1.94115 0.00062 -0.00002 -0.00007 -0.00008 1.94106 A4 1.86422 0.00069 -0.00002 -0.00004 -0.00007 1.86415 A5 1.94115 0.00062 -0.00002 -0.00006 -0.00008 1.94107 A6 1.85075 0.00146 -0.00005 0.00002 -0.00003 1.85072 D1 3.01942 -0.00429 0.00000 0.00000 0.00000 3.01942 D2 -1.25185 -0.00184 -0.00008 -0.00004 -0.00011 -1.25196 D3 -1.25184 -0.00184 -0.00008 -0.00004 -0.00011 -1.25196 D4 0.76007 0.00061 -0.00015 -0.00007 -0.00023 0.75985 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-4.104722D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0147 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4447 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0204 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0147 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0204 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.8118 -DE/DX = 0.0007 ! ! A2 A(1,2,5) 106.0404 -DE/DX = 0.0015 ! ! A3 A(3,2,5) 111.2196 -DE/DX = 0.0006 ! ! A4 A(2,3,4) 106.8117 -DE/DX = 0.0007 ! ! A5 A(2,3,6) 111.2196 -DE/DX = 0.0006 ! ! A6 A(4,3,6) 106.0402 -DE/DX = 0.0015 ! ! D1 D(1,2,3,4) 172.9999 -DE/DX = -0.0043 ! ! D2 D(1,2,3,6) -71.7257 -DE/DX = -0.0018 ! ! D3 D(5,2,3,4) -71.7254 -DE/DX = -0.0018 ! ! D4 D(5,2,3,6) 43.549 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292389 RMS(Int)= 0.00290879 Iteration 2 RMS(Cart)= 0.00001199 RMS(Int)= 0.00290876 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00290876 Iteration 1 RMS(Cart)= 0.00121725 RMS(Int)= 0.00121359 Iteration 2 RMS(Cart)= 0.00050768 RMS(Int)= 0.00135331 Iteration 3 RMS(Cart)= 0.00021201 RMS(Int)= 0.00148093 Iteration 4 RMS(Cart)= 0.00008859 RMS(Int)= 0.00154314 Iteration 5 RMS(Cart)= 0.00003702 RMS(Int)= 0.00157046 Iteration 6 RMS(Cart)= 0.00001547 RMS(Int)= 0.00158210 Iteration 7 RMS(Cart)= 0.00000647 RMS(Int)= 0.00158700 Iteration 8 RMS(Cart)= 0.00000270 RMS(Int)= 0.00158905 Iteration 9 RMS(Cart)= 0.00000113 RMS(Int)= 0.00158991 Iteration 10 RMS(Cart)= 0.00000047 RMS(Int)= 0.00159027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021477 -1.072264 0.438724 2 7 0 0.146934 -0.076140 0.534091 3 7 0 1.539270 0.076139 0.888441 4 1 0 1.732778 1.072264 0.885185 5 1 0 -0.460745 0.235260 1.292377 6 1 0 1.710528 -0.235259 1.844968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014751 0.000000 3 N 1.989223 1.444768 0.000000 4 H 2.806375 1.989222 1.014751 0.000000 5 H 1.622128 1.020412 2.046593 2.382839 0.000000 6 H 2.382844 2.046594 1.020413 1.622127 2.289360 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.0164190 24.4670402 23.8111523 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3688970968 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.84D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001015 0.000911 -0.003988 Rot= 1.000000 -0.000060 0.000000 0.000235 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911189108 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000921133 0.000012855 -0.004338326 2 7 -0.001490357 -0.000901758 0.004140244 3 7 -0.000670133 0.000901687 0.004348616 4 1 0.001264848 -0.000013019 -0.004251554 5 1 -0.000198527 0.000409206 0.000003390 6 1 0.000173035 -0.000408972 0.000097630 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348616 RMS 0.002109602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004850614 RMS 0.001669180 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 175 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00116 0.28331 R3 0.00076 0.00038 0.44193 R4 0.00635 0.00116 0.00076 0.45187 R5 0.00077 0.00038 -0.00360 0.00076 0.44192 A1 -0.00686 0.04003 -0.00234 -0.00687 -0.00234 A2 0.00372 -0.02889 0.01024 0.00372 0.01024 A3 0.01094 0.05968 0.01022 0.01095 0.01023 A4 -0.00686 0.04003 -0.00233 -0.00687 -0.00233 A5 0.01095 0.05968 0.01022 0.01095 0.01023 A6 0.00372 -0.02888 0.01024 0.00372 0.01025 D1 -0.01044 -0.03355 0.00003 -0.01044 0.00003 D2 -0.00015 -0.00098 0.00051 -0.00015 0.00051 D3 -0.00015 -0.00098 0.00052 -0.00015 0.00052 D4 0.01015 0.03159 0.00100 0.01015 0.00100 A1 A2 A3 A4 A5 A1 0.16461 A2 -0.01802 0.12723 A3 -0.01476 -0.04050 0.16952 A4 0.00461 -0.01802 -0.01477 0.16461 A5 -0.01477 -0.04050 0.00953 -0.01477 0.16953 A6 -0.01801 -0.03277 -0.04050 -0.01801 -0.04051 D1 0.00620 -0.00878 -0.01349 0.00620 -0.01350 D2 0.00390 -0.00303 0.00120 0.00390 0.00120 D3 0.00390 -0.00303 0.00120 0.00391 0.00120 D4 0.00160 0.00272 0.01590 0.00161 0.01590 A6 D1 D2 D3 D4 A6 0.12722 D1 -0.00879 0.01941 D2 -0.00303 -0.00047 0.00297 D3 -0.00303 -0.00047 0.00067 0.00297 D4 0.00272 -0.01805 0.00181 0.00181 0.02397 ITU= 0 Eigenvalues --- 0.02405 0.05529 0.13135 0.16000 0.16000 Eigenvalues --- 0.19456 0.36421 0.43937 0.44553 0.44553 Eigenvalues --- 0.462101000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21980389D-05 EMin= 2.40481634D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00397282 RMS(Int)= 0.00001743 Iteration 2 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000506 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91760 0.00024 0.00000 0.00013 0.00013 1.91773 R2 2.73022 0.00084 0.00000 0.00093 0.00093 2.73114 R3 1.92830 0.00025 0.00000 0.00025 0.00025 1.92855 R4 1.91760 0.00024 0.00000 0.00013 0.00013 1.91773 R5 1.92830 0.00025 0.00000 0.00025 0.00025 1.92855 A1 1.86132 0.00101 0.00000 0.00226 0.00225 1.86358 A2 1.84479 0.00168 0.00000 0.00434 0.00433 1.84911 A3 1.93851 0.00084 0.00000 0.00168 0.00167 1.94018 A4 1.86132 0.00101 0.00000 0.00226 0.00225 1.86357 A5 1.93851 0.00084 0.00000 0.00168 0.00167 1.94018 A6 1.84478 0.00168 0.00000 0.00434 0.00432 1.84911 D1 3.03687 -0.00485 0.00000 0.00000 -0.00000 3.03687 D2 -1.24448 -0.00186 0.00000 0.00726 0.00726 -1.23722 D3 -1.24447 -0.00186 0.00000 0.00726 0.00726 -1.23721 D4 0.75736 0.00112 0.00000 0.01452 0.01452 0.77189 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.006633 0.001800 NO RMS Displacement 0.003977 0.001200 NO Predicted change in Energy=-6.041062D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021671 -1.074101 0.439739 2 7 0 0.146629 -0.077885 0.535046 3 7 0 1.539082 0.077884 0.889426 4 1 0 1.732463 1.074101 0.886170 5 1 0 -0.463252 0.238571 1.289641 6 1 0 1.714038 -0.238570 1.843764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014818 0.000000 3 N 1.991291 1.445259 0.000000 4 H 2.809103 1.991289 1.014818 0.000000 5 H 1.624942 1.020545 2.048251 2.383708 0.000000 6 H 2.383713 2.048252 1.020546 1.624940 2.296804 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.0904870 24.4476633 23.7721045 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3523493424 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.88D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000310 -0.002025 0.001222 Rot= 1.000000 0.000133 -0.000000 -0.000523 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911195100 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001005815 0.000216183 -0.004029358 2 7 -0.001005846 -0.000296489 0.004027093 3 7 -0.001041665 0.000296358 0.004017656 4 1 0.001042814 -0.000216292 -0.004020705 5 1 0.000005424 -0.000003247 0.000004327 6 1 -0.000006541 0.000003487 0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.004029358 RMS 0.001961095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004451548 RMS 0.001504716 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 175 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.99D-06 DEPred=-6.04D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 8.4853D-01 5.7749D-02 Trust test= 9.92D-01 RLast= 1.92D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00105 0.28250 R3 0.00078 0.00031 0.44195 R4 0.00635 0.00105 0.00077 0.45187 R5 0.00078 0.00031 -0.00357 0.00078 0.44195 A1 -0.00684 0.03996 -0.00230 -0.00685 -0.00230 A2 0.00373 -0.02891 0.01026 0.00374 0.01027 A3 0.01099 0.05976 0.01028 0.01100 0.01029 A4 -0.00684 0.03996 -0.00230 -0.00685 -0.00230 A5 0.01100 0.05976 0.01028 0.01100 0.01029 A6 0.00373 -0.02891 0.01027 0.00374 0.01028 D1 -0.01048 -0.03348 -0.00002 -0.01048 -0.00002 D2 -0.00015 -0.00101 0.00052 -0.00015 0.00052 D3 -0.00015 -0.00101 0.00052 -0.00015 0.00052 D4 0.01018 0.03147 0.00106 0.01018 0.00106 A1 A2 A3 A4 A5 A1 0.16466 A2 -0.01798 0.12725 A3 -0.01469 -0.04045 0.16961 A4 0.00466 -0.01799 -0.01469 0.16466 A5 -0.01469 -0.04045 0.00961 -0.01469 0.16962 A6 -0.01797 -0.03275 -0.04045 -0.01798 -0.04046 D1 0.00612 -0.00884 -0.01361 0.00612 -0.01361 D2 0.00390 -0.00303 0.00121 0.00390 0.00121 D3 0.00391 -0.00303 0.00121 0.00391 0.00121 D4 0.00169 0.00278 0.01603 0.00169 0.01603 A6 D1 D2 D3 D4 A6 0.12725 D1 -0.00884 0.01953 D2 -0.00303 -0.00048 0.00297 D3 -0.00303 -0.00048 0.00067 0.00297 D4 0.00278 -0.01818 0.00181 0.00181 0.02411 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02424 0.05482 0.13126 0.16000 0.16000 Eigenvalues --- 0.19445 0.36385 0.43941 0.44553 0.44553 Eigenvalues --- 0.462121000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.42377473D-02 Quartic linear search produced a step of -0.01043. Iteration 1 RMS(Cart)= 0.00007521 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91773 -0.00000 -0.00000 0.00001 0.00001 1.91773 R2 2.73114 0.00000 -0.00001 0.00010 0.00009 2.73123 R3 1.92855 -0.00000 -0.00000 0.00001 0.00000 1.92855 R4 1.91773 -0.00000 -0.00000 0.00001 0.00001 1.91773 R5 1.92855 -0.00000 -0.00000 0.00001 0.00000 1.92856 A1 1.86358 0.00072 -0.00002 -0.00004 -0.00007 1.86351 A2 1.84911 0.00151 -0.00005 0.00002 -0.00003 1.84908 A3 1.94018 0.00064 -0.00002 -0.00007 -0.00008 1.94010 A4 1.86357 0.00072 -0.00002 -0.00004 -0.00007 1.86351 A5 1.94018 0.00064 -0.00002 -0.00007 -0.00008 1.94010 A6 1.84911 0.00151 -0.00005 0.00002 -0.00003 1.84908 D1 3.03687 -0.00445 0.00000 0.00000 0.00000 3.03687 D2 -1.23722 -0.00191 -0.00008 -0.00004 -0.00011 -1.23733 D3 -1.23721 -0.00191 -0.00008 -0.00004 -0.00011 -1.23732 D4 0.77189 0.00063 -0.00015 -0.00007 -0.00023 0.77166 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000158 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-4.346078D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0148 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4453 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0205 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0148 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0205 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.7751 -DE/DX = 0.0007 ! ! A2 A(1,2,5) 105.9462 -DE/DX = 0.0015 ! ! A3 A(3,2,5) 111.1643 -DE/DX = 0.0006 ! ! A4 A(2,3,4) 106.7749 -DE/DX = 0.0007 ! ! A5 A(2,3,6) 111.1643 -DE/DX = 0.0006 ! ! A6 A(4,3,6) 105.946 -DE/DX = 0.0015 ! ! D1 D(1,2,3,4) 173.9999 -DE/DX = -0.0045 ! ! D2 D(1,2,3,6) -70.8873 -DE/DX = -0.0019 ! ! D3 D(5,2,3,4) -70.887 -DE/DX = -0.0019 ! ! D4 D(5,2,3,6) 44.2258 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292449 RMS(Int)= 0.00291086 Iteration 2 RMS(Cart)= 0.00001202 RMS(Int)= 0.00291084 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00291084 Iteration 1 RMS(Cart)= 0.00121923 RMS(Int)= 0.00121617 Iteration 2 RMS(Cart)= 0.00050922 RMS(Int)= 0.00135625 Iteration 3 RMS(Cart)= 0.00021296 RMS(Int)= 0.00148438 Iteration 4 RMS(Cart)= 0.00008911 RMS(Int)= 0.00154694 Iteration 5 RMS(Cart)= 0.00003729 RMS(Int)= 0.00157446 Iteration 6 RMS(Cart)= 0.00001561 RMS(Int)= 0.00158620 Iteration 7 RMS(Cart)= 0.00000653 RMS(Int)= 0.00159115 Iteration 8 RMS(Cart)= 0.00000273 RMS(Int)= 0.00159322 Iteration 9 RMS(Cart)= 0.00000114 RMS(Int)= 0.00159410 Iteration 10 RMS(Cart)= 0.00000048 RMS(Int)= 0.00159446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021217 -1.074103 0.445181 2 7 0 0.147335 -0.077135 0.531851 3 7 0 1.539989 0.077134 0.886282 4 1 0 1.729463 1.074103 0.890733 5 1 0 -0.460064 0.239193 1.288501 6 1 0 1.711784 -0.239192 1.841239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014823 0.000000 3 N 1.989292 1.445305 0.000000 4 H 2.806810 1.989290 1.014823 0.000000 5 H 1.621272 1.020547 2.046523 2.376831 0.000000 6 H 2.376835 2.046524 1.020548 1.621270 2.291571 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.9013516 24.4712502 23.7918756 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3619625352 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.82D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001016 0.000887 -0.003993 Rot= 1.000000 -0.000058 0.000000 0.000229 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911053253 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000961078 -0.000019972 -0.004487549 2 7 -0.001531718 -0.000863140 0.004293697 3 7 -0.000707146 0.000863054 0.004503147 4 1 0.001301089 0.000019826 -0.004401698 5 1 -0.000197745 0.000412663 -0.000000994 6 1 0.000174441 -0.000412431 0.000093397 ------------------------------------------------------------------- Cartesian Forces: Max 0.004503147 RMS 0.002180714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005012657 RMS 0.001724172 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 176 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00105 0.28250 R3 0.00078 0.00031 0.44195 R4 0.00635 0.00105 0.00077 0.45187 R5 0.00078 0.00031 -0.00357 0.00078 0.44195 A1 -0.00684 0.03996 -0.00230 -0.00685 -0.00230 A2 0.00373 -0.02891 0.01026 0.00374 0.01027 A3 0.01099 0.05976 0.01028 0.01100 0.01029 A4 -0.00684 0.03996 -0.00230 -0.00685 -0.00230 A5 0.01100 0.05976 0.01028 0.01100 0.01029 A6 0.00373 -0.02891 0.01027 0.00374 0.01028 D1 -0.01048 -0.03348 -0.00002 -0.01048 -0.00002 D2 -0.00015 -0.00101 0.00052 -0.00015 0.00052 D3 -0.00015 -0.00101 0.00052 -0.00015 0.00052 D4 0.01018 0.03147 0.00106 0.01018 0.00106 A1 A2 A3 A4 A5 A1 0.16466 A2 -0.01798 0.12725 A3 -0.01469 -0.04045 0.16961 A4 0.00466 -0.01799 -0.01469 0.16466 A5 -0.01469 -0.04045 0.00961 -0.01469 0.16962 A6 -0.01797 -0.03275 -0.04045 -0.01798 -0.04046 D1 0.00612 -0.00884 -0.01361 0.00612 -0.01361 D2 0.00390 -0.00303 0.00121 0.00390 0.00121 D3 0.00391 -0.00303 0.00121 0.00391 0.00121 D4 0.00169 0.00278 0.01603 0.00169 0.01603 A6 D1 D2 D3 D4 A6 0.12725 D1 -0.00884 0.01953 D2 -0.00303 -0.00048 0.00297 D3 -0.00303 -0.00048 0.00067 0.00297 D4 0.00278 -0.01818 0.00181 0.00181 0.02411 ITU= 0 Eigenvalues --- 0.02430 0.05547 0.13110 0.16000 0.16000 Eigenvalues --- 0.19443 0.36378 0.43941 0.44553 0.44553 Eigenvalues --- 0.462121000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.23428635D-05 EMin= 2.43006873D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00398346 RMS(Int)= 0.00001750 Iteration 2 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000505 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91774 0.00024 0.00000 0.00013 0.00013 1.91786 R2 2.73123 0.00084 0.00000 0.00094 0.00094 2.73217 R3 1.92855 0.00024 0.00000 0.00025 0.00025 1.92880 R4 1.91774 0.00024 0.00000 0.00013 0.00013 1.91786 R5 1.92856 0.00024 0.00000 0.00025 0.00025 1.92880 A1 1.86068 0.00104 0.00000 0.00227 0.00227 1.86295 A2 1.84312 0.00174 0.00000 0.00436 0.00435 1.84747 A3 1.93755 0.00086 0.00000 0.00167 0.00166 1.93921 A4 1.86068 0.00104 0.00000 0.00227 0.00227 1.86295 A5 1.93755 0.00086 0.00000 0.00167 0.00166 1.93921 A6 1.84312 0.00174 0.00000 0.00436 0.00435 1.84747 D1 3.05432 -0.00501 0.00000 0.00000 -0.00000 3.05432 D2 -1.22984 -0.00193 0.00000 0.00727 0.00727 -1.22257 D3 -1.22983 -0.00193 0.00000 0.00727 0.00727 -1.22256 D4 0.76919 0.00115 0.00000 0.01454 0.01454 0.78374 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.006668 0.001800 NO RMS Displacement 0.003988 0.001200 NO Predicted change in Energy=-6.111262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021427 -1.075937 0.446202 2 7 0 0.147024 -0.078880 0.532821 3 7 0 1.539798 0.078878 0.887282 4 1 0 1.729159 1.075936 0.891731 5 1 0 -0.462578 0.242498 1.285738 6 1 0 1.715312 -0.242496 1.840013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014890 0.000000 3 N 1.991375 1.445804 0.000000 4 H 2.809556 1.991373 1.014890 0.000000 5 H 1.624100 1.020677 2.048182 2.377724 0.000000 6 H 2.377729 2.048182 1.020678 1.624098 2.299053 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.9755898 24.4517349 23.7525360 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3452978351 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.86D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000315 -0.002023 0.001241 Rot= 1.000000 0.000133 -0.000000 -0.000523 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911059317 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001046355 0.000186616 -0.004176243 2 7 -0.001047781 -0.000254829 0.004173582 3 7 -0.001074859 0.000254707 0.004166358 4 1 0.001077414 -0.000186718 -0.004169085 5 1 0.000005542 -0.000003210 0.000004400 6 1 -0.000006671 0.000003433 0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.004176243 RMS 0.002031804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004609491 RMS 0.001558895 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 176 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.06D-06 DEPred=-6.11D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 8.4853D-01 5.7859D-02 Trust test= 9.92D-01 RLast= 1.93D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00093 0.28170 R3 0.00079 0.00024 0.44198 R4 0.00635 0.00093 0.00079 0.45187 R5 0.00079 0.00024 -0.00355 0.00079 0.44198 A1 -0.00682 0.03989 -0.00226 -0.00683 -0.00226 A2 0.00375 -0.02894 0.01029 0.00375 0.01029 A3 0.01105 0.05984 0.01035 0.01105 0.01035 A4 -0.00682 0.03989 -0.00226 -0.00682 -0.00226 A5 0.01105 0.05984 0.01035 0.01105 0.01035 A6 0.00375 -0.02893 0.01030 0.00376 0.01030 D1 -0.01052 -0.03342 -0.00009 -0.01052 -0.00009 D2 -0.00015 -0.00104 0.00052 -0.00015 0.00052 D3 -0.00015 -0.00104 0.00052 -0.00015 0.00052 D4 0.01022 0.03134 0.00112 0.01022 0.00112 A1 A2 A3 A4 A5 A1 0.16471 A2 -0.01795 0.12728 A3 -0.01461 -0.04040 0.16969 A4 0.00471 -0.01795 -0.01461 0.16471 A5 -0.01461 -0.04041 0.00969 -0.01461 0.16970 A6 -0.01794 -0.03273 -0.04041 -0.01794 -0.04041 D1 0.00604 -0.00889 -0.01372 0.00604 -0.01372 D2 0.00390 -0.00303 0.00122 0.00390 0.00122 D3 0.00391 -0.00303 0.00122 0.00391 0.00122 D4 0.00177 0.00283 0.01616 0.00177 0.01616 A6 D1 D2 D3 D4 A6 0.12727 D1 -0.00889 0.01965 D2 -0.00303 -0.00048 0.00297 D3 -0.00303 -0.00048 0.00067 0.00297 D4 0.00284 -0.01831 0.00182 0.00182 0.02425 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02448 0.05501 0.13101 0.16000 0.16000 Eigenvalues --- 0.19432 0.36343 0.43946 0.44553 0.44553 Eigenvalues --- 0.462141000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.44837007D-02 Quartic linear search produced a step of -0.01025. Iteration 1 RMS(Cart)= 0.00007506 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91786 -0.00000 -0.00000 0.00001 0.00001 1.91787 R2 2.73217 0.00000 -0.00001 0.00010 0.00009 2.73226 R3 1.92880 -0.00000 -0.00000 0.00001 0.00000 1.92880 R4 1.91786 -0.00000 -0.00000 0.00001 0.00001 1.91787 R5 1.92880 -0.00000 -0.00000 0.00001 0.00000 1.92881 A1 1.86295 0.00074 -0.00002 -0.00005 -0.00007 1.86288 A2 1.84747 0.00157 -0.00004 0.00002 -0.00003 1.84745 A3 1.93921 0.00067 -0.00002 -0.00007 -0.00008 1.93913 A4 1.86295 0.00074 -0.00002 -0.00005 -0.00007 1.86288 A5 1.93921 0.00067 -0.00002 -0.00007 -0.00008 1.93913 A6 1.84747 0.00157 -0.00004 0.00002 -0.00003 1.84744 D1 3.05432 -0.00461 0.00000 0.00000 0.00000 3.05433 D2 -1.22257 -0.00198 -0.00007 -0.00004 -0.00011 -1.22268 D3 -1.22256 -0.00198 -0.00007 -0.00004 -0.00011 -1.22267 D4 0.78374 0.00065 -0.00015 -0.00007 -0.00022 0.78352 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-4.589457D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0149 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4458 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0207 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0149 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0207 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.7391 -DE/DX = 0.0007 ! ! A2 A(1,2,5) 105.8524 -DE/DX = 0.0016 ! ! A3 A(3,2,5) 111.1088 -DE/DX = 0.0007 ! ! A4 A(2,3,4) 106.7389 -DE/DX = 0.0007 ! ! A5 A(2,3,6) 111.1088 -DE/DX = 0.0007 ! ! A6 A(4,3,6) 105.8521 -DE/DX = 0.0016 ! ! D1 D(1,2,3,4) 174.9999 -DE/DX = -0.0046 ! ! D2 D(1,2,3,6) -70.0478 -DE/DX = -0.002 ! ! D3 D(5,2,3,4) -70.0474 -DE/DX = -0.002 ! ! D4 D(5,2,3,6) 44.9049 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292507 RMS(Int)= 0.00291291 Iteration 2 RMS(Cart)= 0.00001204 RMS(Int)= 0.00291289 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00291289 Iteration 1 RMS(Cart)= 0.00122118 RMS(Int)= 0.00121873 Iteration 2 RMS(Cart)= 0.00051075 RMS(Int)= 0.00135915 Iteration 3 RMS(Cart)= 0.00021389 RMS(Int)= 0.00148780 Iteration 4 RMS(Cart)= 0.00008962 RMS(Int)= 0.00155071 Iteration 5 RMS(Cart)= 0.00003756 RMS(Int)= 0.00157842 Iteration 6 RMS(Cart)= 0.00001574 RMS(Int)= 0.00159026 Iteration 7 RMS(Cart)= 0.00000660 RMS(Int)= 0.00159526 Iteration 8 RMS(Cart)= 0.00000277 RMS(Int)= 0.00159736 Iteration 9 RMS(Cart)= 0.00000116 RMS(Int)= 0.00159824 Iteration 10 RMS(Cart)= 0.00000049 RMS(Int)= 0.00159861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.020956 -1.075887 0.451658 2 7 0 0.147732 -0.078150 0.529622 3 7 0 1.540706 0.078149 0.884134 4 1 0 1.726137 1.075887 0.896297 5 1 0 -0.459394 0.243105 1.284591 6 1 0 1.713064 -0.243104 1.837484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014895 0.000000 3 N 1.989377 1.445850 0.000000 4 H 2.807163 1.989375 1.014895 0.000000 5 H 1.620415 1.020679 2.046454 2.370831 0.000000 6 H 2.370836 2.046455 1.020680 1.620413 2.293832 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.7872069 24.4750209 23.7725605 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3549227957 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.80D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001018 0.000862 -0.003998 Rot= 1.000000 -0.000057 0.000000 0.000223 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910912572 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001000679 -0.000055521 -0.004633949 2 7 -0.001572825 -0.000820673 0.004444373 3 7 -0.000743064 0.000820574 0.004655126 4 1 0.001336284 0.000055403 -0.004549188 5 1 -0.000196962 0.000416045 -0.000005454 6 1 0.000175887 -0.000415828 0.000089091 ------------------------------------------------------------------- Cartesian Forces: Max 0.004655126 RMS 0.002250690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005171727 RMS 0.001778264 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 177 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45187 R2 0.00093 0.28170 R3 0.00079 0.00024 0.44198 R4 0.00635 0.00093 0.00079 0.45187 R5 0.00079 0.00024 -0.00355 0.00079 0.44198 A1 -0.00682 0.03989 -0.00226 -0.00683 -0.00226 A2 0.00375 -0.02894 0.01029 0.00375 0.01029 A3 0.01105 0.05984 0.01035 0.01105 0.01035 A4 -0.00682 0.03989 -0.00226 -0.00682 -0.00226 A5 0.01105 0.05984 0.01035 0.01105 0.01035 A6 0.00375 -0.02893 0.01030 0.00376 0.01030 D1 -0.01052 -0.03342 -0.00009 -0.01052 -0.00009 D2 -0.00015 -0.00104 0.00052 -0.00015 0.00052 D3 -0.00015 -0.00104 0.00052 -0.00015 0.00052 D4 0.01022 0.03134 0.00112 0.01022 0.00112 A1 A2 A3 A4 A5 A1 0.16471 A2 -0.01795 0.12728 A3 -0.01461 -0.04040 0.16969 A4 0.00471 -0.01795 -0.01461 0.16471 A5 -0.01461 -0.04041 0.00969 -0.01461 0.16970 A6 -0.01794 -0.03273 -0.04041 -0.01794 -0.04041 D1 0.00604 -0.00889 -0.01372 0.00604 -0.01372 D2 0.00390 -0.00303 0.00122 0.00390 0.00122 D3 0.00391 -0.00303 0.00122 0.00391 0.00122 D4 0.00177 0.00283 0.01616 0.00177 0.01616 A6 D1 D2 D3 D4 A6 0.12727 D1 -0.00889 0.01965 D2 -0.00303 -0.00048 0.00297 D3 -0.00303 -0.00048 0.00067 0.00297 D4 0.00284 -0.01831 0.00182 0.00182 0.02425 ITU= 0 Eigenvalues --- 0.02455 0.05565 0.13085 0.16000 0.16000 Eigenvalues --- 0.19431 0.36336 0.43947 0.44553 0.44553 Eigenvalues --- 0.462141000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24907059D-05 EMin= 2.45473771D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00399520 RMS(Int)= 0.00001758 Iteration 2 RMS(Cart)= 0.00001517 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000505 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91787 0.00024 0.00000 0.00013 0.00013 1.91800 R2 2.73226 0.00084 0.00000 0.00096 0.00096 2.73322 R3 1.92880 0.00024 0.00000 0.00024 0.00024 1.92904 R4 1.91787 0.00024 0.00000 0.00013 0.00013 1.91800 R5 1.92881 0.00024 0.00000 0.00024 0.00024 1.92905 A1 1.86006 0.00107 0.00000 0.00228 0.00228 1.86233 A2 1.84147 0.00181 0.00000 0.00438 0.00437 1.84584 A3 1.93658 0.00089 0.00000 0.00166 0.00166 1.93824 A4 1.86005 0.00107 0.00000 0.00228 0.00228 1.86233 A5 1.93658 0.00089 0.00000 0.00166 0.00166 1.93824 A6 1.84146 0.00181 0.00000 0.00438 0.00437 1.84584 D1 3.07178 -0.00517 0.00000 0.00000 -0.00000 3.07178 D2 -1.21518 -0.00200 0.00000 0.00728 0.00728 -1.20789 D3 -1.21517 -0.00200 0.00000 0.00728 0.00729 -1.20788 D4 0.78106 0.00117 0.00000 0.01456 0.01457 0.79563 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.006705 0.001800 NO RMS Displacement 0.004000 0.001200 NO Predicted change in Energy=-6.182965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021182 -1.077718 0.452686 2 7 0 0.147417 -0.079895 0.530606 3 7 0 1.540512 0.079893 0.885149 4 1 0 1.725843 1.077717 0.897309 5 1 0 -0.461914 0.246404 1.281799 6 1 0 1.716612 -0.246403 1.836236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014962 0.000000 3 N 1.991476 1.446357 0.000000 4 H 2.809926 1.991473 1.014962 0.000000 5 H 1.623260 1.020806 2.048113 2.371750 0.000000 6 H 2.371755 2.048113 1.020807 1.623257 2.301355 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.8617021 24.4553719 23.7329293 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3381445965 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.83D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000320 -0.002022 0.001260 Rot= 1.000000 0.000133 -0.000000 -0.000522 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910918709 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001086547 0.000154344 -0.004320252 2 7 -0.001089507 -0.000209428 0.004317151 3 7 -0.001106838 0.000209321 0.004312397 4 1 0.001110940 -0.000154433 -0.004314757 5 1 0.000005659 -0.000003170 0.000004476 6 1 -0.000006800 0.000003366 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.004320252 RMS 0.002101304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004764362 RMS 0.001612081 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 177 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.14D-06 DEPred=-6.18D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 8.4853D-01 5.7983D-02 Trust test= 9.92D-01 RLast= 1.93D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 0.00082 0.28091 R3 0.00081 0.00018 0.44201 R4 0.00635 0.00082 0.00081 0.45188 R5 0.00081 0.00017 -0.00352 0.00081 0.44201 A1 -0.00680 0.03982 -0.00222 -0.00681 -0.00222 A2 0.00377 -0.02896 0.01032 0.00377 0.01032 A3 0.01110 0.05991 0.01041 0.01110 0.01041 A4 -0.00680 0.03982 -0.00222 -0.00680 -0.00222 A5 0.01110 0.05992 0.01041 0.01110 0.01041 A6 0.00377 -0.02895 0.01032 0.00377 0.01033 D1 -0.01056 -0.03336 -0.00015 -0.01056 -0.00015 D2 -0.00015 -0.00107 0.00052 -0.00015 0.00052 D3 -0.00015 -0.00107 0.00052 -0.00016 0.00052 D4 0.01025 0.03122 0.00118 0.01025 0.00118 A1 A2 A3 A4 A5 A1 0.16476 A2 -0.01792 0.12730 A3 -0.01453 -0.04035 0.16977 A4 0.00476 -0.01792 -0.01453 0.16476 A5 -0.01454 -0.04036 0.00977 -0.01454 0.16978 A6 -0.01790 -0.03270 -0.04036 -0.01791 -0.04036 D1 0.00596 -0.00894 -0.01383 0.00596 -0.01384 D2 0.00390 -0.00303 0.00123 0.00390 0.00123 D3 0.00391 -0.00303 0.00122 0.00391 0.00122 D4 0.00185 0.00289 0.01629 0.00185 0.01629 A6 D1 D2 D3 D4 A6 0.12729 D1 -0.00895 0.01978 D2 -0.00303 -0.00048 0.00297 D3 -0.00303 -0.00048 0.00067 0.00297 D4 0.00290 -0.01844 0.00182 0.00182 0.02438 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02472 0.05519 0.13077 0.16000 0.16000 Eigenvalues --- 0.19420 0.36300 0.43952 0.44553 0.44553 Eigenvalues --- 0.462171000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.47236662D-02 Quartic linear search produced a step of -0.01008. Iteration 1 RMS(Cart)= 0.00007493 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91800 -0.00000 -0.00000 0.00001 0.00001 1.91801 R2 2.73322 0.00000 -0.00001 0.00010 0.00009 2.73331 R3 1.92904 -0.00000 -0.00000 0.00001 0.00000 1.92905 R4 1.91800 -0.00000 -0.00000 0.00001 0.00001 1.91801 R5 1.92905 -0.00000 -0.00000 0.00001 0.00000 1.92905 A1 1.86233 0.00077 -0.00002 -0.00005 -0.00007 1.86227 A2 1.84584 0.00163 -0.00004 0.00002 -0.00002 1.84582 A3 1.93824 0.00069 -0.00002 -0.00007 -0.00009 1.93816 A4 1.86233 0.00077 -0.00002 -0.00005 -0.00007 1.86226 A5 1.93824 0.00069 -0.00002 -0.00007 -0.00009 1.93815 A6 1.84584 0.00163 -0.00004 0.00002 -0.00002 1.84581 D1 3.07178 -0.00476 0.00000 0.00000 0.00000 3.07178 D2 -1.20789 -0.00205 -0.00007 -0.00004 -0.00011 -1.20800 D3 -1.20788 -0.00205 -0.00007 -0.00004 -0.00011 -1.20799 D4 0.79563 0.00067 -0.00015 -0.00007 -0.00022 0.79541 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000160 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-4.834801D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.015 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4464 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0208 -DE/DX = 0.0 ! ! R4 R(3,4) 1.015 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0208 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.7039 -DE/DX = 0.0008 ! ! A2 A(1,2,5) 105.7589 -DE/DX = 0.0016 ! ! A3 A(3,2,5) 111.053 -DE/DX = 0.0007 ! ! A4 A(2,3,4) 106.7037 -DE/DX = 0.0008 ! ! A5 A(2,3,6) 111.053 -DE/DX = 0.0007 ! ! A6 A(4,3,6) 105.7586 -DE/DX = 0.0016 ! ! D1 D(1,2,3,4) 175.9999 -DE/DX = -0.0048 ! ! D2 D(1,2,3,6) -69.2071 -DE/DX = -0.002 ! ! D3 D(5,2,3,4) -69.2066 -DE/DX = -0.002 ! ! D4 D(5,2,3,6) 45.5864 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292563 RMS(Int)= 0.00291495 Iteration 2 RMS(Cart)= 0.00001206 RMS(Int)= 0.00291492 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00291492 Iteration 1 RMS(Cart)= 0.00122311 RMS(Int)= 0.00122127 Iteration 2 RMS(Cart)= 0.00051226 RMS(Int)= 0.00136203 Iteration 3 RMS(Cart)= 0.00021482 RMS(Int)= 0.00149119 Iteration 4 RMS(Cart)= 0.00009013 RMS(Int)= 0.00155444 Iteration 5 RMS(Cart)= 0.00003783 RMS(Int)= 0.00158235 Iteration 6 RMS(Cart)= 0.00001588 RMS(Int)= 0.00159429 Iteration 7 RMS(Cart)= 0.00000666 RMS(Int)= 0.00159934 Iteration 8 RMS(Cart)= 0.00000280 RMS(Int)= 0.00160146 Iteration 9 RMS(Cart)= 0.00000117 RMS(Int)= 0.00160236 Iteration 10 RMS(Cart)= 0.00000049 RMS(Int)= 0.00160273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.020693 -1.077617 0.458156 2 7 0 0.148127 -0.079186 0.527404 3 7 0 1.541419 0.079185 0.881997 4 1 0 1.722799 1.077616 0.901879 5 1 0 -0.458734 0.246998 1.280646 6 1 0 1.714371 -0.246996 1.833704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.014968 0.000000 3 N 1.989479 1.446403 0.000000 4 H 2.807434 1.989476 1.014968 0.000000 5 H 1.619560 1.020808 2.046387 2.364843 0.000000 6 H 2.364849 2.046387 1.020809 1.619557 2.296146 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.6740797 24.4783541 23.7532068 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3477810155 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.77D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001019 0.000838 -0.004002 Rot= 1.000000 -0.000055 0.000000 0.000216 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910767151 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001039914 -0.000093723 -0.004777410 2 7 -0.001613661 -0.000774453 0.004592157 3 7 -0.000777847 0.000774344 0.004804449 4 1 0.001370399 0.000093641 -0.004693918 5 1 -0.000196179 0.000419351 -0.000009990 6 1 0.000177374 -0.000419161 0.000084713 ------------------------------------------------------------------- Cartesian Forces: Max 0.004804449 RMS 0.002319497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005327755 RMS 0.001831423 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 178 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 0.00082 0.28091 R3 0.00081 0.00018 0.44201 R4 0.00635 0.00082 0.00081 0.45188 R5 0.00081 0.00017 -0.00352 0.00081 0.44201 A1 -0.00680 0.03982 -0.00222 -0.00681 -0.00222 A2 0.00377 -0.02896 0.01032 0.00377 0.01032 A3 0.01110 0.05991 0.01041 0.01110 0.01041 A4 -0.00680 0.03982 -0.00222 -0.00680 -0.00222 A5 0.01110 0.05992 0.01041 0.01110 0.01041 A6 0.00377 -0.02895 0.01032 0.00377 0.01033 D1 -0.01056 -0.03336 -0.00015 -0.01056 -0.00015 D2 -0.00015 -0.00107 0.00052 -0.00015 0.00052 D3 -0.00015 -0.00107 0.00052 -0.00016 0.00052 D4 0.01025 0.03122 0.00118 0.01025 0.00118 A1 A2 A3 A4 A5 A1 0.16476 A2 -0.01792 0.12730 A3 -0.01453 -0.04035 0.16977 A4 0.00476 -0.01792 -0.01453 0.16476 A5 -0.01454 -0.04036 0.00977 -0.01454 0.16978 A6 -0.01790 -0.03270 -0.04036 -0.01791 -0.04036 D1 0.00596 -0.00894 -0.01383 0.00596 -0.01384 D2 0.00390 -0.00303 0.00123 0.00390 0.00123 D3 0.00391 -0.00303 0.00122 0.00391 0.00122 D4 0.00185 0.00289 0.01629 0.00185 0.01629 A6 D1 D2 D3 D4 A6 0.12729 D1 -0.00895 0.01978 D2 -0.00303 -0.00048 0.00297 D3 -0.00303 -0.00048 0.00067 0.00297 D4 0.00290 -0.01844 0.00182 0.00182 0.02438 ITU= 0 Eigenvalues --- 0.02479 0.05584 0.13060 0.16000 0.16000 Eigenvalues --- 0.19419 0.36293 0.43952 0.44553 0.44553 Eigenvalues --- 0.462171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.26415840D-05 EMin= 2.47880736D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00400803 RMS(Int)= 0.00001767 Iteration 2 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000505 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91801 0.00025 0.00000 0.00013 0.00013 1.91814 R2 2.73331 0.00084 0.00000 0.00097 0.00097 2.73428 R3 1.92905 0.00024 0.00000 0.00023 0.00023 1.92928 R4 1.91801 0.00024 0.00000 0.00013 0.00013 1.91814 R5 1.92905 0.00024 0.00000 0.00023 0.00023 1.92928 A1 1.85945 0.00109 0.00000 0.00230 0.00229 1.86174 A2 1.83982 0.00187 0.00000 0.00441 0.00440 1.84422 A3 1.93561 0.00091 0.00000 0.00166 0.00165 1.93726 A4 1.85944 0.00109 0.00000 0.00230 0.00229 1.86173 A5 1.93561 0.00091 0.00000 0.00166 0.00165 1.93726 A6 1.83982 0.00187 0.00000 0.00441 0.00440 1.84421 D1 3.08923 -0.00533 0.00000 0.00000 -0.00000 3.08923 D2 -1.20049 -0.00207 0.00000 0.00730 0.00730 -1.19319 D3 -1.20048 -0.00207 0.00000 0.00730 0.00730 -1.19318 D4 0.79298 0.00119 0.00000 0.01459 0.01460 0.80757 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.006744 0.001800 NO RMS Displacement 0.004013 0.001200 NO Predicted change in Energy=-6.256179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.020935 -1.079445 0.459191 2 7 0 0.147806 -0.080931 0.528404 3 7 0 1.541223 0.080929 0.883029 4 1 0 1.722517 1.079444 0.902904 5 1 0 -0.461262 0.250291 1.277825 6 1 0 1.717939 -0.250289 1.832433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015034 0.000000 3 N 1.991594 1.446917 0.000000 4 H 2.810216 1.991591 1.015034 0.000000 5 H 1.622420 1.020932 2.048046 2.365788 0.000000 6 H 2.365794 2.048046 1.020933 1.622417 2.303712 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.7489174 24.4585761 23.7132841 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3308926657 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.81D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000325 -0.002021 0.001280 Rot= 1.000000 0.000133 -0.000000 -0.000522 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910773362 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001126366 0.000119435 -0.004461271 2 7 -0.001131005 -0.000160394 0.004457687 3 7 -0.001137567 0.000160304 0.004455664 4 1 0.001143360 -0.000119509 -0.004457614 5 1 0.000005776 -0.000003124 0.000004556 6 1 -0.000006930 0.000003288 0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.004461271 RMS 0.002169568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004916090 RMS 0.001664248 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 178 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.21D-06 DEPred=-6.26D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 8.4853D-01 5.8122D-02 Trust test= 9.93D-01 RLast= 1.94D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 0.00071 0.28013 R3 0.00083 0.00012 0.44204 R4 0.00635 0.00071 0.00082 0.45188 R5 0.00083 0.00011 -0.00348 0.00082 0.44204 A1 -0.00678 0.03975 -0.00218 -0.00678 -0.00218 A2 0.00379 -0.02898 0.01035 0.00379 0.01035 A3 0.01114 0.05999 0.01047 0.01115 0.01047 A4 -0.00677 0.03975 -0.00218 -0.00678 -0.00218 A5 0.01115 0.05999 0.01047 0.01115 0.01047 A6 0.00379 -0.02898 0.01035 0.00379 0.01036 D1 -0.01060 -0.03330 -0.00022 -0.01060 -0.00021 D2 -0.00016 -0.00111 0.00051 -0.00016 0.00051 D3 -0.00016 -0.00111 0.00052 -0.00016 0.00052 D4 0.01029 0.03109 0.00125 0.01028 0.00125 A1 A2 A3 A4 A5 A1 0.16481 A2 -0.01788 0.12733 A3 -0.01446 -0.04030 0.16984 A4 0.00481 -0.01788 -0.01446 0.16481 A5 -0.01446 -0.04031 0.00985 -0.01446 0.16985 A6 -0.01787 -0.03268 -0.04031 -0.01787 -0.04031 D1 0.00588 -0.00900 -0.01394 0.00588 -0.01395 D2 0.00390 -0.00303 0.00123 0.00390 0.00123 D3 0.00391 -0.00303 0.00123 0.00391 0.00123 D4 0.00193 0.00295 0.01641 0.00193 0.01641 A6 D1 D2 D3 D4 A6 0.12732 D1 -0.00901 0.01991 D2 -0.00302 -0.00048 0.00296 D3 -0.00303 -0.00048 0.00066 0.00297 D4 0.00296 -0.01858 0.00181 0.00181 0.02450 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02496 0.05537 0.13052 0.16000 0.16000 Eigenvalues --- 0.19408 0.36258 0.43957 0.44553 0.44553 Eigenvalues --- 0.462201000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.49575045D-02 Quartic linear search produced a step of -0.00991. Iteration 1 RMS(Cart)= 0.00007483 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91814 -0.00000 -0.00000 0.00001 0.00001 1.91814 R2 2.73428 0.00000 -0.00001 0.00010 0.00009 2.73437 R3 1.92928 -0.00000 -0.00000 0.00000 0.00000 1.92928 R4 1.91814 -0.00000 -0.00000 0.00001 0.00001 1.91814 R5 1.92928 -0.00000 -0.00000 0.00001 0.00000 1.92929 A1 1.86174 0.00079 -0.00002 -0.00005 -0.00007 1.86167 A2 1.84422 0.00169 -0.00004 0.00002 -0.00002 1.84420 A3 1.93726 0.00071 -0.00002 -0.00007 -0.00009 1.93718 A4 1.86173 0.00079 -0.00002 -0.00005 -0.00007 1.86166 A5 1.93726 0.00071 -0.00002 -0.00007 -0.00009 1.93718 A6 1.84421 0.00169 -0.00004 0.00002 -0.00002 1.84419 D1 3.08923 -0.00492 0.00000 0.00000 0.00000 3.08923 D2 -1.19319 -0.00212 -0.00007 -0.00004 -0.00011 -1.19330 D3 -1.19318 -0.00212 -0.00007 -0.00004 -0.00011 -1.19329 D4 0.80757 0.00068 -0.00014 -0.00007 -0.00022 0.80736 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000160 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-5.082096D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.015 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4469 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0209 -DE/DX = 0.0 ! ! R4 R(3,4) 1.015 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0209 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.6696 -DE/DX = 0.0008 ! ! A2 A(1,2,5) 105.6659 -DE/DX = 0.0017 ! ! A3 A(3,2,5) 110.997 -DE/DX = 0.0007 ! ! A4 A(2,3,4) 106.6694 -DE/DX = 0.0008 ! ! A5 A(2,3,6) 110.997 -DE/DX = 0.0007 ! ! A6 A(4,3,6) 105.6656 -DE/DX = 0.0017 ! ! D1 D(1,2,3,4) 176.9999 -DE/DX = -0.0049 ! ! D2 D(1,2,3,6) -68.365 -DE/DX = -0.0021 ! ! D3 D(5,2,3,4) -68.3645 -DE/DX = -0.0021 ! ! D4 D(5,2,3,6) 46.2706 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292617 RMS(Int)= 0.00291695 Iteration 2 RMS(Cart)= 0.00001208 RMS(Int)= 0.00291693 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00291693 Iteration 1 RMS(Cart)= 0.00122501 RMS(Int)= 0.00122378 Iteration 2 RMS(Cart)= 0.00051376 RMS(Int)= 0.00136488 Iteration 3 RMS(Cart)= 0.00021574 RMS(Int)= 0.00149455 Iteration 4 RMS(Cart)= 0.00009064 RMS(Int)= 0.00155814 Iteration 5 RMS(Cart)= 0.00003809 RMS(Int)= 0.00158624 Iteration 6 RMS(Cart)= 0.00001601 RMS(Int)= 0.00159828 Iteration 7 RMS(Cart)= 0.00000673 RMS(Int)= 0.00160338 Iteration 8 RMS(Cart)= 0.00000283 RMS(Int)= 0.00160553 Iteration 9 RMS(Cart)= 0.00000119 RMS(Int)= 0.00160643 Iteration 10 RMS(Cart)= 0.00000050 RMS(Int)= 0.00160681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.020429 -1.079292 0.464673 2 7 0 0.148518 -0.080243 0.525199 3 7 0 1.542130 0.080241 0.879873 4 1 0 1.719452 1.079292 0.907477 5 1 0 -0.458087 0.250870 1.276666 6 1 0 1.715704 -0.250868 1.829898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015040 0.000000 3 N 1.989598 1.446964 0.000000 4 H 2.807622 1.989595 1.015040 0.000000 5 H 1.618705 1.020934 2.046320 2.358867 0.000000 6 H 2.358874 2.046320 1.020935 1.618702 2.298516 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.5620621 24.4812516 23.7338141 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3405402314 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.75D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001020 0.000813 -0.004006 Rot= 1.000000 -0.000053 0.000000 0.000210 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910617077 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001078761 -0.000134508 -0.004917817 2 7 -0.001654206 -0.000724581 0.004736935 3 7 -0.000811458 0.000724467 0.004951006 4 1 0.001403398 0.000134465 -0.004835783 5 1 -0.000195398 0.000422582 -0.000014604 6 1 0.000178903 -0.000422424 0.000080263 ------------------------------------------------------------------- Cartesian Forces: Max 0.004951006 RMS 0.002387104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005480666 RMS 0.001883617 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 179 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 0.00071 0.28013 R3 0.00083 0.00012 0.44204 R4 0.00635 0.00071 0.00082 0.45188 R5 0.00083 0.00011 -0.00348 0.00082 0.44204 A1 -0.00678 0.03975 -0.00218 -0.00678 -0.00218 A2 0.00379 -0.02898 0.01035 0.00379 0.01035 A3 0.01114 0.05999 0.01047 0.01115 0.01047 A4 -0.00677 0.03975 -0.00218 -0.00678 -0.00218 A5 0.01115 0.05999 0.01047 0.01115 0.01047 A6 0.00379 -0.02898 0.01035 0.00379 0.01036 D1 -0.01060 -0.03330 -0.00022 -0.01060 -0.00021 D2 -0.00016 -0.00111 0.00051 -0.00016 0.00051 D3 -0.00016 -0.00111 0.00052 -0.00016 0.00052 D4 0.01029 0.03109 0.00125 0.01028 0.00125 A1 A2 A3 A4 A5 A1 0.16481 A2 -0.01788 0.12733 A3 -0.01446 -0.04030 0.16984 A4 0.00481 -0.01788 -0.01446 0.16481 A5 -0.01446 -0.04031 0.00985 -0.01446 0.16985 A6 -0.01787 -0.03268 -0.04031 -0.01787 -0.04031 D1 0.00588 -0.00900 -0.01394 0.00588 -0.01395 D2 0.00390 -0.00303 0.00123 0.00390 0.00123 D3 0.00391 -0.00303 0.00123 0.00391 0.00123 D4 0.00193 0.00295 0.01641 0.00193 0.01641 A6 D1 D2 D3 D4 A6 0.12732 D1 -0.00901 0.01991 D2 -0.00302 -0.00048 0.00296 D3 -0.00303 -0.00048 0.00066 0.00297 D4 0.00296 -0.01858 0.00181 0.00181 0.02450 ITU= 0 Eigenvalues --- 0.02502 0.05602 0.13035 0.16000 0.16000 Eigenvalues --- 0.19407 0.36251 0.43958 0.44553 0.44553 Eigenvalues --- 0.462201000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27955093D-05 EMin= 2.50226373D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00402195 RMS(Int)= 0.00001777 Iteration 2 RMS(Cart)= 0.00001527 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000505 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91815 0.00025 0.00000 0.00013 0.00013 1.91827 R2 2.73437 0.00084 0.00000 0.00098 0.00098 2.73535 R3 1.92929 0.00024 0.00000 0.00023 0.00023 1.92951 R4 1.91815 0.00025 0.00000 0.00013 0.00013 1.91827 R5 1.92929 0.00024 0.00000 0.00023 0.00023 1.92951 A1 1.85885 0.00112 0.00000 0.00231 0.00230 1.86115 A2 1.83818 0.00193 0.00000 0.00443 0.00442 1.84260 A3 1.93464 0.00093 0.00000 0.00165 0.00164 1.93628 A4 1.85885 0.00112 0.00000 0.00231 0.00230 1.86115 A5 1.93464 0.00093 0.00000 0.00165 0.00164 1.93628 A6 1.83817 0.00193 0.00000 0.00443 0.00442 1.84260 D1 3.10668 -0.00548 0.00000 0.00000 -0.00000 3.10668 D2 -1.18579 -0.00214 0.00000 0.00731 0.00731 -1.17847 D3 -1.18578 -0.00214 0.00000 0.00731 0.00732 -1.17846 D4 0.80494 0.00121 0.00000 0.01462 0.01463 0.81957 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.006785 0.001800 NO RMS Displacement 0.004026 0.001200 NO Predicted change in Energy=-6.330908D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.020688 -1.081118 0.465716 2 7 0 0.148192 -0.081988 0.526215 3 7 0 1.541931 0.081987 0.880921 4 1 0 1.719181 1.081118 0.908517 5 1 0 -0.460622 0.254158 1.273813 6 1 0 1.719295 -0.254156 1.828604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015107 0.000000 3 N 1.991730 1.447485 0.000000 4 H 2.810424 1.991727 1.015107 0.000000 5 H 1.621581 1.021054 2.047981 2.359840 0.000000 6 H 2.359846 2.047981 1.021055 1.621578 2.306125 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.6373264 24.4613491 23.6936000 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3235449759 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.79D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000330 -0.002020 0.001300 Rot= 1.000000 0.000133 -0.000000 -0.000522 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910623363 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001165790 0.000081963 -0.004599183 2 7 -0.001172251 -0.000107834 0.004595076 3 7 -0.001167013 0.000107763 0.004596049 4 1 0.001174642 -0.000082021 -0.004597548 5 1 0.000005893 -0.000003071 0.000004638 6 1 -0.000007061 0.000003200 0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.004599183 RMS 0.002236566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005064601 RMS 0.001715367 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 179 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.29D-06 DEPred=-6.33D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 8.4853D-01 5.8276D-02 Trust test= 9.93D-01 RLast= 1.94D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 0.00061 0.27936 R3 0.00085 0.00007 0.44208 R4 0.00636 0.00061 0.00084 0.45188 R5 0.00084 0.00006 -0.00345 0.00084 0.44207 A1 -0.00676 0.03967 -0.00214 -0.00676 -0.00214 A2 0.00381 -0.02900 0.01038 0.00381 0.01038 A3 0.01119 0.06006 0.01053 0.01120 0.01053 A4 -0.00675 0.03967 -0.00214 -0.00676 -0.00214 A5 0.01119 0.06005 0.01053 0.01120 0.01053 A6 0.00381 -0.02900 0.01038 0.00381 0.01039 D1 -0.01065 -0.03325 -0.00028 -0.01065 -0.00028 D2 -0.00016 -0.00115 0.00051 -0.00016 0.00051 D3 -0.00016 -0.00115 0.00052 -0.00016 0.00052 D4 0.01032 0.03095 0.00131 0.01032 0.00131 A1 A2 A3 A4 A5 A1 0.16485 A2 -0.01784 0.12735 A3 -0.01438 -0.04025 0.16992 A4 0.00485 -0.01784 -0.01438 0.16486 A5 -0.01439 -0.04026 0.00992 -0.01439 0.16993 A6 -0.01783 -0.03265 -0.04026 -0.01783 -0.04026 D1 0.00579 -0.00906 -0.01406 0.00579 -0.01406 D2 0.00390 -0.00303 0.00124 0.00390 0.00124 D3 0.00390 -0.00303 0.00123 0.00391 0.00123 D4 0.00201 0.00301 0.01653 0.00201 0.01653 A6 D1 D2 D3 D4 A6 0.12735 D1 -0.00907 0.02004 D2 -0.00303 -0.00048 0.00296 D3 -0.00303 -0.00048 0.00066 0.00296 D4 0.00301 -0.01871 0.00181 0.00181 0.02463 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02519 0.05555 0.13028 0.16000 0.16000 Eigenvalues --- 0.19397 0.36217 0.43963 0.44553 0.44553 Eigenvalues --- 0.462231000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.51850905D-02 Quartic linear search produced a step of -0.00973. Iteration 1 RMS(Cart)= 0.00007475 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91827 -0.00000 -0.00000 0.00001 0.00001 1.91828 R2 2.73535 0.00000 -0.00001 0.00010 0.00009 2.73544 R3 1.92951 -0.00000 -0.00000 0.00000 0.00000 1.92952 R4 1.91827 -0.00000 -0.00000 0.00001 0.00001 1.91828 R5 1.92951 -0.00000 -0.00000 0.00000 0.00000 1.92952 A1 1.86115 0.00081 -0.00002 -0.00005 -0.00007 1.86108 A2 1.84260 0.00174 -0.00004 0.00002 -0.00002 1.84258 A3 1.93628 0.00073 -0.00002 -0.00007 -0.00009 1.93620 A4 1.86115 0.00081 -0.00002 -0.00005 -0.00007 1.86108 A5 1.93628 0.00073 -0.00002 -0.00007 -0.00009 1.93620 A6 1.84260 0.00174 -0.00004 0.00002 -0.00002 1.84258 D1 3.10668 -0.00506 0.00000 0.00000 0.00000 3.10669 D2 -1.17847 -0.00218 -0.00007 -0.00004 -0.00011 -1.17858 D3 -1.17846 -0.00218 -0.00007 -0.00004 -0.00011 -1.17857 D4 0.81957 0.00070 -0.00014 -0.00007 -0.00021 0.81935 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000161 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-5.331354D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0151 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4475 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0211 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0151 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0211 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.6362 -DE/DX = 0.0008 ! ! A2 A(1,2,5) 105.5734 -DE/DX = 0.0017 ! ! A3 A(3,2,5) 110.9409 -DE/DX = 0.0007 ! ! A4 A(2,3,4) 106.636 -DE/DX = 0.0008 ! ! A5 A(2,3,6) 110.9408 -DE/DX = 0.0007 ! ! A6 A(4,3,6) 105.573 -DE/DX = 0.0017 ! ! D1 D(1,2,3,4) 177.9999 -DE/DX = -0.0051 ! ! D2 D(1,2,3,6) -67.5215 -DE/DX = -0.0022 ! ! D3 D(5,2,3,4) -67.5209 -DE/DX = -0.0022 ! ! D4 D(5,2,3,6) 46.9578 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292669 RMS(Int)= 0.00291894 Iteration 2 RMS(Cart)= 0.00001210 RMS(Int)= 0.00291891 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00291891 Iteration 1 RMS(Cart)= 0.00122688 RMS(Int)= 0.00122626 Iteration 2 RMS(Cart)= 0.00051524 RMS(Int)= 0.00136770 Iteration 3 RMS(Cart)= 0.00021665 RMS(Int)= 0.00149786 Iteration 4 RMS(Cart)= 0.00009115 RMS(Int)= 0.00156180 Iteration 5 RMS(Cart)= 0.00003836 RMS(Int)= 0.00159009 Iteration 6 RMS(Cart)= 0.00001614 RMS(Int)= 0.00160223 Iteration 7 RMS(Cart)= 0.00000679 RMS(Int)= 0.00160737 Iteration 8 RMS(Cart)= 0.00000286 RMS(Int)= 0.00160955 Iteration 9 RMS(Cart)= 0.00000120 RMS(Int)= 0.00161046 Iteration 10 RMS(Cart)= 0.00000051 RMS(Int)= 0.00161085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.020164 -1.080913 0.471210 2 7 0 0.148905 -0.081321 0.523007 3 7 0 1.542838 0.081319 0.877762 4 1 0 1.716094 1.080913 0.913092 5 1 0 -0.457451 0.254722 1.272648 6 1 0 1.717067 -0.254720 1.826066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015112 0.000000 3 N 1.989735 1.447533 0.000000 4 H 2.807730 1.989732 1.015112 0.000000 5 H 1.617852 1.021056 2.046255 2.352907 0.000000 6 H 2.352913 2.046255 1.021057 1.617849 2.300942 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.4512437 24.4837154 23.7143820 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3332033789 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.73D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001021 0.000789 -0.004010 Rot= 1.000000 -0.000052 0.000000 0.000204 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910462439 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001117198 -0.000177801 -0.005055053 2 7 -0.001694443 -0.000671163 0.004878592 3 7 -0.000843855 0.000671046 0.005094686 4 1 0.001435245 0.000177795 -0.004974672 5 1 -0.000194620 0.000425737 -0.000019297 6 1 0.000180475 -0.000425613 0.000075744 ------------------------------------------------------------------- Cartesian Forces: Max 0.005094686 RMS 0.002453474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005630383 RMS 0.001934811 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 180 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 0.00061 0.27936 R3 0.00085 0.00007 0.44208 R4 0.00636 0.00061 0.00084 0.45188 R5 0.00084 0.00006 -0.00345 0.00084 0.44207 A1 -0.00676 0.03967 -0.00214 -0.00676 -0.00214 A2 0.00381 -0.02900 0.01038 0.00381 0.01038 A3 0.01119 0.06006 0.01053 0.01120 0.01053 A4 -0.00675 0.03967 -0.00214 -0.00676 -0.00214 A5 0.01119 0.06005 0.01053 0.01120 0.01053 A6 0.00381 -0.02900 0.01038 0.00381 0.01039 D1 -0.01065 -0.03325 -0.00028 -0.01065 -0.00028 D2 -0.00016 -0.00115 0.00051 -0.00016 0.00051 D3 -0.00016 -0.00115 0.00052 -0.00016 0.00052 D4 0.01032 0.03095 0.00131 0.01032 0.00131 A1 A2 A3 A4 A5 A1 0.16485 A2 -0.01784 0.12735 A3 -0.01438 -0.04025 0.16992 A4 0.00485 -0.01784 -0.01438 0.16486 A5 -0.01439 -0.04026 0.00992 -0.01439 0.16993 A6 -0.01783 -0.03265 -0.04026 -0.01783 -0.04026 D1 0.00579 -0.00906 -0.01406 0.00579 -0.01406 D2 0.00390 -0.00303 0.00124 0.00390 0.00124 D3 0.00390 -0.00303 0.00123 0.00391 0.00123 D4 0.00201 0.00301 0.01653 0.00201 0.01653 A6 D1 D2 D3 D4 A6 0.12735 D1 -0.00907 0.02004 D2 -0.00303 -0.00048 0.00296 D3 -0.00303 -0.00048 0.00066 0.00296 D4 0.00301 -0.01871 0.00181 0.00181 0.02463 ITU= 0 Eigenvalues --- 0.02525 0.05619 0.13011 0.16000 0.16000 Eigenvalues --- 0.19396 0.36209 0.43964 0.44553 0.44553 Eigenvalues --- 0.462231000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29524872D-05 EMin= 2.52509434D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00403694 RMS(Int)= 0.00001788 Iteration 2 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000506 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91828 0.00025 0.00000 0.00013 0.00013 1.91841 R2 2.73544 0.00084 0.00000 0.00100 0.00100 2.73644 R3 1.92952 0.00024 0.00000 0.00022 0.00022 1.92974 R4 1.91828 0.00025 0.00000 0.00013 0.00013 1.91841 R5 1.92952 0.00024 0.00000 0.00022 0.00022 1.92974 A1 1.85827 0.00115 0.00000 0.00232 0.00232 1.86059 A2 1.83655 0.00198 0.00000 0.00446 0.00445 1.84100 A3 1.93366 0.00095 0.00000 0.00165 0.00164 1.93530 A4 1.85826 0.00115 0.00000 0.00232 0.00232 1.86058 A5 1.93366 0.00095 0.00000 0.00165 0.00164 1.93530 A6 1.83654 0.00198 0.00000 0.00446 0.00445 1.84099 D1 3.12414 -0.00563 0.00000 0.00000 -0.00000 3.12414 D2 -1.17106 -0.00220 0.00000 0.00733 0.00733 -1.16372 D3 -1.17104 -0.00220 0.00000 0.00733 0.00733 -1.16371 D4 0.81695 0.00123 0.00000 0.01466 0.01467 0.83161 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.006828 0.001800 NO RMS Displacement 0.004041 0.001200 NO Predicted change in Energy=-6.407154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.020441 -1.082738 0.472260 2 7 0 0.148575 -0.083067 0.524039 3 7 0 1.542635 0.083066 0.878827 4 1 0 1.715835 1.082737 0.914148 5 1 0 -0.459995 0.258006 1.269764 6 1 0 1.720680 -0.258004 1.824748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015179 0.000000 3 N 1.991884 1.448060 0.000000 4 H 2.810551 1.991881 1.015179 0.000000 5 H 1.620745 1.021173 2.047917 2.353907 0.000000 6 H 2.353914 2.047917 1.021174 1.620741 2.308596 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.5270169 24.4636929 23.6738763 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3161043635 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.77D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000335 -0.002020 0.001321 Rot= 1.000000 0.000133 -0.000000 -0.000522 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910468803 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001204796 0.000042005 -0.004733869 2 7 -0.001213225 -0.000051864 0.004729203 3 7 -0.001195139 0.000051810 0.004733439 4 1 0.001204753 -0.000042047 -0.004734450 5 1 0.000006011 -0.000003008 0.000004720 6 1 -0.000007195 0.000003104 0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.004734450 RMS 0.002302265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005209816 RMS 0.001765409 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 180 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.36D-06 DEPred=-6.41D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 8.4853D-01 5.8444D-02 Trust test= 9.93D-01 RLast= 1.95D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45189 R2 0.00050 0.27861 R3 0.00087 0.00002 0.44211 R4 0.00636 0.00050 0.00086 0.45189 R5 0.00086 0.00001 -0.00342 0.00086 0.44211 A1 -0.00673 0.03960 -0.00210 -0.00674 -0.00210 A2 0.00383 -0.02902 0.01041 0.00383 0.01041 A3 0.01124 0.06012 0.01059 0.01124 0.01059 A4 -0.00673 0.03960 -0.00210 -0.00674 -0.00210 A5 0.01124 0.06012 0.01059 0.01124 0.01059 A6 0.00383 -0.02902 0.01042 0.00383 0.01042 D1 -0.01069 -0.03320 -0.00036 -0.01069 -0.00035 D2 -0.00017 -0.00119 0.00051 -0.00017 0.00051 D3 -0.00017 -0.00119 0.00051 -0.00017 0.00051 D4 0.01035 0.03082 0.00138 0.01035 0.00137 A1 A2 A3 A4 A5 A1 0.16490 A2 -0.01780 0.12738 A3 -0.01431 -0.04020 0.16999 A4 0.00490 -0.01780 -0.01431 0.16490 A5 -0.01431 -0.04021 0.01000 -0.01431 0.17000 A6 -0.01779 -0.03262 -0.04021 -0.01779 -0.04021 D1 0.00571 -0.00913 -0.01417 0.00571 -0.01417 D2 0.00389 -0.00303 0.00124 0.00389 0.00124 D3 0.00390 -0.00303 0.00124 0.00390 0.00124 D4 0.00208 0.00307 0.01665 0.00209 0.01665 A6 D1 D2 D3 D4 A6 0.12737 D1 -0.00913 0.02018 D2 -0.00303 -0.00048 0.00296 D3 -0.00303 -0.00048 0.00066 0.00296 D4 0.00307 -0.01884 0.00180 0.00180 0.02474 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02541 0.05573 0.13004 0.16000 0.16000 Eigenvalues --- 0.19385 0.36175 0.43969 0.44553 0.44553 Eigenvalues --- 0.462261000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.54063113D-02 Quartic linear search produced a step of -0.00956. Iteration 1 RMS(Cart)= 0.00007469 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91841 -0.00000 -0.00000 0.00001 0.00001 1.91842 R2 2.73644 0.00000 -0.00001 0.00010 0.00009 2.73653 R3 1.92974 -0.00000 -0.00000 0.00000 0.00000 1.92974 R4 1.91841 -0.00000 -0.00000 0.00001 0.00001 1.91842 R5 1.92974 -0.00000 -0.00000 0.00000 0.00000 1.92974 A1 1.86059 0.00083 -0.00002 -0.00005 -0.00007 1.86052 A2 1.84100 0.00180 -0.00004 0.00002 -0.00002 1.84098 A3 1.93530 0.00075 -0.00002 -0.00007 -0.00009 1.93521 A4 1.86058 0.00083 -0.00002 -0.00005 -0.00007 1.86051 A5 1.93530 0.00075 -0.00002 -0.00007 -0.00009 1.93521 A6 1.84099 0.00180 -0.00004 0.00002 -0.00002 1.84097 D1 3.12414 -0.00521 0.00000 0.00000 0.00000 3.12414 D2 -1.16372 -0.00225 -0.00007 -0.00003 -0.00010 -1.16383 D3 -1.16371 -0.00225 -0.00007 -0.00003 -0.00010 -1.16382 D4 0.83161 0.00072 -0.00014 -0.00007 -0.00021 0.83140 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-5.582594D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0152 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4481 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0212 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0152 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0212 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.6038 -DE/DX = 0.0008 ! ! A2 A(1,2,5) 105.4815 -DE/DX = 0.0018 ! ! A3 A(3,2,5) 110.8846 -DE/DX = 0.0007 ! ! A4 A(2,3,4) 106.6036 -DE/DX = 0.0008 ! ! A5 A(2,3,6) 110.8846 -DE/DX = 0.0007 ! ! A6 A(4,3,6) 105.4811 -DE/DX = 0.0018 ! ! D1 D(1,2,3,4) 178.9999 -DE/DX = -0.0052 ! ! D2 D(1,2,3,6) -66.6764 -DE/DX = -0.0022 ! ! D3 D(5,2,3,4) -66.6757 -DE/DX = -0.0022 ! ! D4 D(5,2,3,6) 47.648 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292719 RMS(Int)= 0.00292089 Iteration 2 RMS(Cart)= 0.00001212 RMS(Int)= 0.00292087 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00292087 Iteration 1 RMS(Cart)= 0.00122872 RMS(Int)= 0.00122871 Iteration 2 RMS(Cart)= 0.00051670 RMS(Int)= 0.00137048 Iteration 3 RMS(Cart)= 0.00021755 RMS(Int)= 0.00150114 Iteration 4 RMS(Cart)= 0.00009165 RMS(Int)= 0.00156541 Iteration 5 RMS(Cart)= 0.00003862 RMS(Int)= 0.00159389 Iteration 6 RMS(Cart)= 0.00001627 RMS(Int)= 0.00160613 Iteration 7 RMS(Cart)= 0.00000686 RMS(Int)= 0.00161132 Iteration 8 RMS(Cart)= 0.00000289 RMS(Int)= 0.00161352 Iteration 9 RMS(Cart)= 0.00000122 RMS(Int)= 0.00161445 Iteration 10 RMS(Cart)= 0.00000051 RMS(Int)= 0.00161484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.019899 -1.082481 0.477767 2 7 0 0.149290 -0.082421 0.520829 3 7 0 1.543541 0.082419 0.875665 4 1 0 1.712727 1.082480 0.918725 5 1 0 -0.456830 0.258556 1.268593 6 1 0 1.718460 -0.258553 1.822207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015184 0.000000 3 N 1.989890 1.448109 0.000000 4 H 2.807756 1.989887 1.015185 0.000000 5 H 1.617002 1.021175 2.046192 2.346963 0.000000 6 H 2.346970 2.046192 1.021176 1.616998 2.303427 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.3417110 24.4857475 23.6949097 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3257732984 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.71D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001022 0.000764 -0.004013 Rot= 1.000000 -0.000050 0.000000 0.000197 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910303333 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001155203 -0.000223526 -0.005188999 2 7 -0.001734350 -0.000614308 0.005017012 3 7 -0.000874998 0.000614189 0.005235374 4 1 0.001465903 0.000223552 -0.005110475 5 1 -0.000193846 0.000428818 -0.000024070 6 1 0.000182088 -0.000428724 0.000071158 ------------------------------------------------------------------- Cartesian Forces: Max 0.005235374 RMS 0.002518573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005776827 RMS 0.001984972 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 181 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45189 R2 0.00050 0.27861 R3 0.00087 0.00002 0.44211 R4 0.00636 0.00050 0.00086 0.45189 R5 0.00086 0.00001 -0.00342 0.00086 0.44211 A1 -0.00673 0.03960 -0.00210 -0.00674 -0.00210 A2 0.00383 -0.02902 0.01041 0.00383 0.01041 A3 0.01124 0.06012 0.01059 0.01124 0.01059 A4 -0.00673 0.03960 -0.00210 -0.00674 -0.00210 A5 0.01124 0.06012 0.01059 0.01124 0.01059 A6 0.00383 -0.02902 0.01042 0.00383 0.01042 D1 -0.01069 -0.03320 -0.00036 -0.01069 -0.00035 D2 -0.00017 -0.00119 0.00051 -0.00017 0.00051 D3 -0.00017 -0.00119 0.00051 -0.00017 0.00051 D4 0.01035 0.03082 0.00138 0.01035 0.00137 A1 A2 A3 A4 A5 A1 0.16490 A2 -0.01780 0.12738 A3 -0.01431 -0.04020 0.16999 A4 0.00490 -0.01780 -0.01431 0.16490 A5 -0.01431 -0.04021 0.01000 -0.01431 0.17000 A6 -0.01779 -0.03262 -0.04021 -0.01779 -0.04021 D1 0.00571 -0.00913 -0.01417 0.00571 -0.01417 D2 0.00389 -0.00303 0.00124 0.00389 0.00124 D3 0.00390 -0.00303 0.00124 0.00390 0.00124 D4 0.00208 0.00307 0.01665 0.00209 0.01665 A6 D1 D2 D3 D4 A6 0.12737 D1 -0.00913 0.02018 D2 -0.00303 -0.00048 0.00296 D3 -0.00303 -0.00048 0.00066 0.00296 D4 0.00307 -0.01884 0.00180 0.00180 0.02474 ITU= 0 Eigenvalues --- 0.02547 0.05637 0.12987 0.16000 0.16000 Eigenvalues --- 0.19384 0.36167 0.43970 0.44553 0.44553 Eigenvalues --- 0.462261000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.31125213D-05 EMin= 2.54728787D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00405298 RMS(Int)= 0.00001799 Iteration 2 RMS(Cart)= 0.00001540 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91842 0.00025 0.00000 0.00013 0.00013 1.91855 R2 2.73653 0.00084 0.00000 0.00101 0.00101 2.73754 R3 1.92974 0.00024 0.00000 0.00021 0.00021 1.92996 R4 1.91842 0.00025 0.00000 0.00013 0.00013 1.91855 R5 1.92974 0.00024 0.00000 0.00021 0.00021 1.92996 A1 1.85771 0.00117 0.00000 0.00234 0.00233 1.86004 A2 1.83493 0.00204 0.00000 0.00449 0.00448 1.83940 A3 1.93268 0.00097 0.00000 0.00164 0.00164 1.93432 A4 1.85770 0.00117 0.00000 0.00234 0.00233 1.86003 A5 1.93268 0.00097 0.00000 0.00164 0.00164 1.93432 A6 1.83492 0.00204 0.00000 0.00449 0.00448 1.83940 D1 3.14159 -0.00578 0.00000 0.00000 -0.00000 3.14159 D2 -1.15630 -0.00226 0.00000 0.00735 0.00735 -1.14894 D3 -1.15629 -0.00226 0.00000 0.00735 0.00735 -1.14893 D4 0.82901 0.00125 0.00000 0.01470 0.01471 0.84372 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.006873 0.001800 NO RMS Displacement 0.004057 0.001200 NO Predicted change in Energy=-6.484919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.020194 -1.084303 0.478825 2 7 0 0.148954 -0.084168 0.521877 3 7 0 1.543335 0.084167 0.876746 4 1 0 1.712480 1.084302 0.919796 5 1 0 -0.459383 0.261835 1.265676 6 1 0 1.722097 -0.261833 1.820865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015251 0.000000 3 N 1.992056 1.448643 0.000000 4 H 2.810598 1.992053 1.015251 0.000000 5 H 1.619910 1.021288 2.047855 2.347993 0.000000 6 H 2.348000 2.047855 1.021289 1.619907 2.311128 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.4180738 24.4656093 23.6541124 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3085735768 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.74D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000340 -0.002020 0.001342 Rot= 1.000000 0.000133 -0.000000 -0.000522 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910309776 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001243357 -0.000000362 -0.004865209 2 7 -0.001253902 0.000007399 0.004859950 3 7 -0.001221911 -0.000007441 0.004867721 4 1 0.001233657 0.000000333 -0.004868210 5 1 0.000006129 -0.000002934 0.000004801 6 1 -0.000007330 0.000003004 0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.004868210 RMS 0.002366631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005351657 RMS 0.001814345 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 181 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.44D-06 DEPred=-6.48D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 8.4853D-01 5.8626D-02 Trust test= 9.94D-01 RLast= 1.95D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45189 R2 0.00040 0.27786 R3 0.00089 -0.00002 0.44215 R4 0.00636 0.00040 0.00088 0.45189 R5 0.00088 -0.00003 -0.00338 0.00088 0.44214 A1 -0.00671 0.03952 -0.00206 -0.00672 -0.00206 A2 0.00385 -0.02904 0.01044 0.00385 0.01045 A3 0.01129 0.06019 0.01065 0.01129 0.01065 A4 -0.00671 0.03952 -0.00205 -0.00672 -0.00206 A5 0.01129 0.06018 0.01065 0.01129 0.01065 A6 0.00385 -0.02904 0.01045 0.00385 0.01045 D1 -0.01073 -0.03315 -0.00043 -0.01074 -0.00042 D2 -0.00018 -0.00124 0.00051 -0.00018 0.00051 D3 -0.00018 -0.00124 0.00051 -0.00018 0.00051 D4 0.01038 0.03068 0.00145 0.01038 0.00144 A1 A2 A3 A4 A5 A1 0.16495 A2 -0.01776 0.12741 A3 -0.01424 -0.04015 0.17007 A4 0.00495 -0.01777 -0.01424 0.16495 A5 -0.01424 -0.04016 0.01007 -0.01424 0.17008 A6 -0.01775 -0.03259 -0.04016 -0.01776 -0.04017 D1 0.00562 -0.00919 -0.01428 0.00562 -0.01428 D2 0.00389 -0.00303 0.00125 0.00389 0.00125 D3 0.00389 -0.00303 0.00124 0.00389 0.00124 D4 0.00216 0.00313 0.01677 0.00216 0.01677 A6 D1 D2 D3 D4 A6 0.12740 D1 -0.00919 0.02033 D2 -0.00303 -0.00048 0.00296 D3 -0.00303 -0.00047 0.00066 0.00296 D4 0.00313 -0.01898 0.00179 0.00179 0.02486 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02562 0.05591 0.12981 0.16000 0.16000 Eigenvalues --- 0.19374 0.36134 0.43976 0.44553 0.44553 Eigenvalues --- 0.462291000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.56210593D-02 Quartic linear search produced a step of -0.00939. Iteration 1 RMS(Cart)= 0.00007465 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91855 -0.00000 -0.00000 0.00001 0.00001 1.91855 R2 2.73754 0.00000 -0.00001 0.00010 0.00009 2.73763 R3 1.92996 -0.00000 -0.00000 0.00000 0.00000 1.92996 R4 1.91855 -0.00000 -0.00000 0.00001 0.00001 1.91855 R5 1.92996 -0.00000 -0.00000 0.00000 0.00000 1.92996 A1 1.86004 0.00086 -0.00002 -0.00005 -0.00007 1.85997 A2 1.83940 0.00185 -0.00004 0.00003 -0.00002 1.83939 A3 1.93432 0.00077 -0.00002 -0.00007 -0.00009 1.93423 A4 1.86003 0.00086 -0.00002 -0.00005 -0.00007 1.85996 A5 1.93432 0.00077 -0.00002 -0.00007 -0.00009 1.93423 A6 1.83940 0.00185 -0.00004 0.00003 -0.00002 1.83938 D1 3.14159 -0.00535 0.00000 0.00000 0.00000 3.14159 D2 -1.14894 -0.00231 -0.00007 -0.00003 -0.00010 -1.14905 D3 -1.14893 -0.00231 -0.00007 -0.00003 -0.00010 -1.14904 D4 0.84372 0.00073 -0.00014 -0.00007 -0.00021 0.84351 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000163 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-5.835807D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0153 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4486 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0213 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0153 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0213 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.5724 -DE/DX = 0.0009 ! ! A2 A(1,2,5) 105.3901 -DE/DX = 0.0019 ! ! A3 A(3,2,5) 110.8283 -DE/DX = 0.0008 ! ! A4 A(2,3,4) 106.5722 -DE/DX = 0.0009 ! ! A5 A(2,3,6) 110.8283 -DE/DX = 0.0008 ! ! A6 A(4,3,6) 105.3897 -DE/DX = 0.0019 ! ! D1 D(1,2,3,4) 179.9999 -DE/DX = -0.0054 ! ! D2 D(1,2,3,6) -65.8296 -DE/DX = -0.0023 ! ! D3 D(5,2,3,4) -65.829 -DE/DX = -0.0023 ! ! D4 D(5,2,3,6) 48.3415 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292768 RMS(Int)= 0.00292282 Iteration 2 RMS(Cart)= 0.00001213 RMS(Int)= 0.00292280 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00292280 Iteration 1 RMS(Cart)= 0.00123054 RMS(Int)= 0.00123113 Iteration 2 RMS(Cart)= 0.00051814 RMS(Int)= 0.00137322 Iteration 3 RMS(Cart)= 0.00021844 RMS(Int)= 0.00150437 Iteration 4 RMS(Cart)= 0.00009214 RMS(Int)= 0.00156898 Iteration 5 RMS(Cart)= 0.00003888 RMS(Int)= 0.00159765 Iteration 6 RMS(Cart)= 0.00001640 RMS(Int)= 0.00160998 Iteration 7 RMS(Cart)= 0.00000692 RMS(Int)= 0.00161522 Iteration 8 RMS(Cart)= 0.00000292 RMS(Int)= 0.00161744 Iteration 9 RMS(Cart)= 0.00000123 RMS(Int)= 0.00161838 Iteration 10 RMS(Cart)= 0.00000052 RMS(Int)= 0.00161878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.019635 -1.083994 0.484343 2 7 0 0.149671 -0.083542 0.518665 3 7 0 1.544241 0.083541 0.873582 4 1 0 1.709351 1.083993 0.924375 5 1 0 -0.456223 0.262370 1.264500 6 1 0 1.719883 -0.262368 1.818321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015256 0.000000 3 N 1.990063 1.448691 0.000000 4 H 2.807701 1.990060 1.015257 0.000000 5 H 1.616153 1.021290 2.046131 2.341038 0.000000 6 H 2.341045 2.046131 1.021291 1.616149 2.305972 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.2335481 24.4873499 23.6753964 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3182527457 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.68D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001022 0.000740 -0.004017 Rot= 1.000000 -0.000049 0.000000 0.000191 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910139854 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001192752 -0.000271603 -0.005319536 2 7 -0.001773908 -0.000554129 0.005152080 3 7 -0.000904845 0.000554008 0.005372952 4 1 0.001495334 0.000271654 -0.005243078 5 1 -0.000193078 0.000431821 -0.000028924 6 1 0.000183745 -0.000431751 0.000066505 ------------------------------------------------------------------- Cartesian Forces: Max 0.005372952 RMS 0.002582363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005919915 RMS 0.002034065 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 182 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45189 R2 0.00040 0.27786 R3 0.00089 -0.00002 0.44215 R4 0.00636 0.00040 0.00088 0.45189 R5 0.00088 -0.00003 -0.00338 0.00088 0.44214 A1 -0.00671 0.03952 -0.00206 -0.00672 -0.00206 A2 0.00385 -0.02904 0.01044 0.00385 0.01045 A3 0.01129 0.06019 0.01065 0.01129 0.01065 A4 -0.00671 0.03952 -0.00205 -0.00672 -0.00206 A5 0.01129 0.06018 0.01065 0.01129 0.01065 A6 0.00385 -0.02904 0.01045 0.00385 0.01045 D1 -0.01073 -0.03315 -0.00043 -0.01074 -0.00042 D2 -0.00018 -0.00124 0.00051 -0.00018 0.00051 D3 -0.00018 -0.00124 0.00051 -0.00018 0.00051 D4 0.01038 0.03068 0.00145 0.01038 0.00144 A1 A2 A3 A4 A5 A1 0.16495 A2 -0.01776 0.12741 A3 -0.01424 -0.04015 0.17007 A4 0.00495 -0.01777 -0.01424 0.16495 A5 -0.01424 -0.04016 0.01007 -0.01424 0.17008 A6 -0.01775 -0.03259 -0.04016 -0.01776 -0.04017 D1 0.00562 -0.00919 -0.01428 0.00562 -0.01428 D2 0.00389 -0.00303 0.00125 0.00389 0.00125 D3 0.00389 -0.00303 0.00124 0.00389 0.00124 D4 0.00216 0.00313 0.01677 0.00216 0.01677 A6 D1 D2 D3 D4 A6 0.12740 D1 -0.00919 0.02033 D2 -0.00303 -0.00048 0.00296 D3 -0.00303 -0.00047 0.00066 0.00296 D4 0.00313 -0.01898 0.00179 0.00179 0.02486 ITU= 0 Eigenvalues --- 0.02569 0.05654 0.12964 0.16000 0.16000 Eigenvalues --- 0.19374 0.36125 0.43976 0.44553 0.44553 Eigenvalues --- 0.462291000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32756155D-05 EMin= 2.56883357D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00407006 RMS(Int)= 0.00001812 Iteration 2 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91856 0.00025 0.00000 0.00012 0.00012 1.91868 R2 2.73763 0.00084 0.00000 0.00102 0.00102 2.73865 R3 1.92996 0.00024 0.00000 0.00021 0.00021 1.93017 R4 1.91856 0.00025 0.00000 0.00012 0.00012 1.91868 R5 1.92996 0.00024 0.00000 0.00021 0.00021 1.93017 A1 1.85716 0.00120 0.00000 0.00235 0.00235 1.85951 A2 1.83332 0.00210 0.00000 0.00452 0.00450 1.83782 A3 1.93170 0.00099 0.00000 0.00164 0.00163 1.93333 A4 1.85716 0.00120 0.00000 0.00236 0.00235 1.85951 A5 1.93170 0.00099 0.00000 0.00164 0.00163 1.93333 A6 1.83331 0.00210 0.00000 0.00452 0.00450 1.83781 D1 -3.12414 -0.00592 0.00000 0.00000 -0.00000 -3.12414 D2 -1.14151 -0.00233 0.00000 0.00737 0.00738 -1.13413 D3 -1.14150 -0.00233 0.00000 0.00737 0.00737 -1.13412 D4 0.84113 0.00127 0.00000 0.01474 0.01475 0.85588 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.006920 0.001800 NO RMS Displacement 0.004075 0.001200 NO Predicted change in Energy=-6.564203D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.019947 -1.085815 0.485410 2 7 0 0.149331 -0.085292 0.519730 3 7 0 1.544030 0.085290 0.874681 4 1 0 1.709115 1.085814 0.925461 5 1 0 -0.458785 0.265645 1.261549 6 1 0 1.723545 -0.265643 1.816955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015322 0.000000 3 N 1.992246 1.449232 0.000000 4 H 2.810565 1.992243 1.015323 0.000000 5 H 1.619079 1.021400 2.047795 2.342098 0.000000 6 H 2.342106 2.047796 1.021401 1.619075 2.313722 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.3105790 24.4671002 23.6343074 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3009552894 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.72D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000346 -0.002020 0.001364 Rot= 1.000000 0.000133 0.000000 -0.000522 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910146377 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001281450 -0.000045054 -0.004993083 2 7 -0.001294259 0.000069834 0.004987200 3 7 -0.001247294 -0.000069867 0.004998778 4 1 0.001261322 0.000045036 -0.004998713 5 1 0.000006249 -0.000002850 0.000004881 6 1 -0.000007467 0.000002902 0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.004998778 RMS 0.002429630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005490041 RMS 0.001862141 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 182 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.52D-06 DEPred=-6.56D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 8.4853D-01 5.8821D-02 Trust test= 9.94D-01 RLast= 1.96D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45189 R2 0.00029 0.27713 R3 0.00091 -0.00006 0.44219 R4 0.00637 0.00030 0.00091 0.45189 R5 0.00091 -0.00007 -0.00334 0.00090 0.44218 A1 -0.00669 0.03944 -0.00201 -0.00670 -0.00202 A2 0.00387 -0.02906 0.01048 0.00387 0.01048 A3 0.01133 0.06025 0.01071 0.01134 0.01071 A4 -0.00669 0.03944 -0.00201 -0.00669 -0.00201 A5 0.01133 0.06025 0.01071 0.01134 0.01071 A6 0.00387 -0.02906 0.01048 0.00387 0.01049 D1 -0.01078 -0.03311 -0.00050 -0.01078 -0.00050 D2 -0.00018 -0.00129 0.00050 -0.00018 0.00050 D3 -0.00019 -0.00129 0.00050 -0.00019 0.00050 D4 0.01041 0.03054 0.00151 0.01041 0.00150 A1 A2 A3 A4 A5 A1 0.16500 A2 -0.01772 0.12744 A3 -0.01416 -0.04010 0.17014 A4 0.00500 -0.01773 -0.01416 0.16500 A5 -0.01417 -0.04011 0.01014 -0.01417 0.17015 A6 -0.01772 -0.03256 -0.04011 -0.01772 -0.04012 D1 0.00554 -0.00926 -0.01439 0.00553 -0.01439 D2 0.00388 -0.00303 0.00125 0.00388 0.00125 D3 0.00389 -0.00303 0.00124 0.00389 0.00124 D4 0.00223 0.00319 0.01688 0.00223 0.01688 A6 D1 D2 D3 D4 A6 0.12743 D1 -0.00926 0.02047 D2 -0.00303 -0.00047 0.00295 D3 -0.00303 -0.00047 0.00065 0.00295 D4 0.00319 -0.01911 0.00178 0.00178 0.02496 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02583 0.05608 0.12958 0.16000 0.16000 Eigenvalues --- 0.19364 0.36092 0.43982 0.44553 0.44553 Eigenvalues --- 0.462331000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.58292253D-02 Quartic linear search produced a step of -0.00922. Iteration 1 RMS(Cart)= 0.00007464 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91868 -0.00000 -0.00000 0.00001 0.00001 1.91869 R2 2.73865 0.00000 -0.00001 0.00010 0.00009 2.73874 R3 1.93017 -0.00000 -0.00000 0.00000 0.00000 1.93017 R4 1.91868 -0.00000 -0.00000 0.00001 0.00001 1.91869 R5 1.93017 -0.00000 -0.00000 0.00000 0.00000 1.93017 A1 1.85951 0.00088 -0.00002 -0.00005 -0.00007 1.85944 A2 1.83782 0.00191 -0.00004 0.00003 -0.00002 1.83781 A3 1.93333 0.00079 -0.00002 -0.00007 -0.00009 1.93325 A4 1.85951 0.00088 -0.00002 -0.00005 -0.00007 1.85943 A5 1.93333 0.00079 -0.00002 -0.00007 -0.00009 1.93324 A6 1.83781 0.00191 -0.00004 0.00003 -0.00002 1.83780 D1 -3.12414 -0.00549 0.00000 0.00000 0.00000 -3.12414 D2 -1.13413 -0.00237 -0.00007 -0.00003 -0.00010 -1.13424 D3 -1.13412 -0.00237 -0.00007 -0.00003 -0.00010 -1.13422 D4 0.85588 0.00074 -0.00014 -0.00007 -0.00020 0.85568 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000164 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-6.091267D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0153 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4492 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0214 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0153 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0214 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.542 -DE/DX = 0.0009 ! ! A2 A(1,2,5) 105.2994 -DE/DX = 0.0019 ! ! A3 A(3,2,5) 110.7719 -DE/DX = 0.0008 ! ! A4 A(2,3,4) 106.5418 -DE/DX = 0.0009 ! ! A5 A(2,3,6) 110.7719 -DE/DX = 0.0008 ! ! A6 A(4,3,6) 105.299 -DE/DX = 0.0019 ! ! D1 D(1,2,3,4) -179.0001 -DE/DX = -0.0055 ! ! D2 D(1,2,3,6) -64.9811 -DE/DX = -0.0024 ! ! D3 D(5,2,3,4) -64.9805 -DE/DX = -0.0024 ! ! D4 D(5,2,3,6) 49.0385 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292816 RMS(Int)= 0.00292472 Iteration 2 RMS(Cart)= 0.00001215 RMS(Int)= 0.00292469 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00292469 Iteration 1 RMS(Cart)= 0.00123233 RMS(Int)= 0.00123351 Iteration 2 RMS(Cart)= 0.00051955 RMS(Int)= 0.00137593 Iteration 3 RMS(Cart)= 0.00021932 RMS(Int)= 0.00150756 Iteration 4 RMS(Cart)= 0.00009263 RMS(Int)= 0.00157250 Iteration 5 RMS(Cart)= 0.00003913 RMS(Int)= 0.00160135 Iteration 6 RMS(Cart)= 0.00001653 RMS(Int)= 0.00161378 Iteration 7 RMS(Cart)= 0.00000699 RMS(Int)= 0.00161907 Iteration 8 RMS(Cart)= 0.00000295 RMS(Int)= 0.00162132 Iteration 9 RMS(Cart)= 0.00000125 RMS(Int)= 0.00162227 Iteration 10 RMS(Cart)= 0.00000053 RMS(Int)= 0.00162267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.019371 -1.085453 0.490938 2 7 0 0.150050 -0.084686 0.516516 3 7 0 1.544935 0.084685 0.871514 4 1 0 1.705966 1.085452 0.930041 5 1 0 -0.455631 0.266166 1.260367 6 1 0 1.721340 -0.266164 1.814409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015328 0.000000 3 N 1.990255 1.449281 0.000000 4 H 2.807566 1.990252 1.015328 0.000000 5 H 1.615307 1.021401 2.046071 2.335133 0.000000 6 H 2.335141 2.046072 1.021403 1.615304 2.308580 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.1268357 24.4885248 23.6558414 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3106444043 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.66D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001023 0.000715 -0.004019 Rot= 1.000000 -0.000047 0.000000 0.000185 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909972101 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001229823 -0.000321947 -0.005446546 2 7 -0.001813094 -0.000490744 0.005283679 3 7 -0.000933356 0.000490620 0.005507303 4 1 0.001523499 0.000322016 -0.005372364 5 1 -0.000192316 0.000434745 -0.000033859 6 1 0.000185445 -0.000434690 0.000061788 ------------------------------------------------------------------- Cartesian Forces: Max 0.005507303 RMS 0.002644806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006059563 RMS 0.002082056 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 183 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45189 R2 0.00029 0.27713 R3 0.00091 -0.00006 0.44219 R4 0.00637 0.00030 0.00091 0.45189 R5 0.00091 -0.00007 -0.00334 0.00090 0.44218 A1 -0.00669 0.03944 -0.00201 -0.00670 -0.00202 A2 0.00387 -0.02906 0.01048 0.00387 0.01048 A3 0.01133 0.06025 0.01071 0.01134 0.01071 A4 -0.00669 0.03944 -0.00201 -0.00669 -0.00201 A5 0.01133 0.06025 0.01071 0.01134 0.01071 A6 0.00387 -0.02906 0.01048 0.00387 0.01049 D1 -0.01078 -0.03311 -0.00050 -0.01078 -0.00050 D2 -0.00018 -0.00129 0.00050 -0.00018 0.00050 D3 -0.00019 -0.00129 0.00050 -0.00019 0.00050 D4 0.01041 0.03054 0.00151 0.01041 0.00150 A1 A2 A3 A4 A5 A1 0.16500 A2 -0.01772 0.12744 A3 -0.01416 -0.04010 0.17014 A4 0.00500 -0.01773 -0.01416 0.16500 A5 -0.01417 -0.04011 0.01014 -0.01417 0.17015 A6 -0.01772 -0.03256 -0.04011 -0.01772 -0.04012 D1 0.00554 -0.00926 -0.01439 0.00553 -0.01439 D2 0.00388 -0.00303 0.00125 0.00388 0.00125 D3 0.00389 -0.00303 0.00124 0.00389 0.00124 D4 0.00223 0.00319 0.01688 0.00223 0.01688 A6 D1 D2 D3 D4 A6 0.12743 D1 -0.00926 0.02047 D2 -0.00303 -0.00047 0.00295 D3 -0.00303 -0.00047 0.00065 0.00295 D4 0.00319 -0.01911 0.00178 0.00178 0.02496 ITU= 0 Eigenvalues --- 0.02590 0.05671 0.12940 0.16000 0.16000 Eigenvalues --- 0.19363 0.36084 0.43983 0.44553 0.44553 Eigenvalues --- 0.462331000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.34417856D-05 EMin= 2.58972051D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00408818 RMS(Int)= 0.00001826 Iteration 2 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000509 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91869 0.00025 0.00000 0.00012 0.00012 1.91882 R2 2.73874 0.00084 0.00000 0.00103 0.00103 2.73978 R3 1.93017 0.00024 0.00000 0.00020 0.00020 1.93037 R4 1.91869 0.00025 0.00000 0.00012 0.00012 1.91882 R5 1.93017 0.00024 0.00000 0.00020 0.00020 1.93037 A1 1.85663 0.00122 0.00000 0.00237 0.00237 1.85900 A2 1.83172 0.00215 0.00000 0.00454 0.00453 1.83625 A3 1.93072 0.00101 0.00000 0.00164 0.00163 1.93235 A4 1.85663 0.00122 0.00000 0.00237 0.00237 1.85899 A5 1.93072 0.00101 0.00000 0.00164 0.00163 1.93235 A6 1.83171 0.00215 0.00000 0.00454 0.00453 1.83624 D1 -3.10669 -0.00606 0.00000 0.00000 -0.00000 -3.10669 D2 -1.12669 -0.00239 0.00000 0.00740 0.00740 -1.11929 D3 -1.12668 -0.00239 0.00000 0.00739 0.00740 -1.11928 D4 0.85331 0.00129 0.00000 0.01479 0.01480 0.86811 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.006969 0.001800 NO RMS Displacement 0.004093 0.001200 NO Predicted change in Energy=-6.645014D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.019702 -1.087273 0.492014 2 7 0 0.149705 -0.086438 0.517600 3 7 0 1.544720 0.086436 0.872631 4 1 0 1.705743 1.087272 0.931144 5 1 0 -0.458204 0.269437 1.257381 6 1 0 1.725027 -0.269435 1.813016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015394 0.000000 3 N 1.992455 1.449827 0.000000 4 H 2.810452 1.992453 1.015394 0.000000 5 H 1.618250 1.021507 2.047737 2.336226 0.000000 6 H 2.336233 2.047738 1.021509 1.618247 2.316380 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.2046118 24.4681680 23.6144603 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2932521281 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.70D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000352 -0.002021 0.001386 Rot= 1.000000 0.000133 0.000000 -0.000522 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909978707 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001319051 -0.000091987 -0.005117369 2 7 -0.001334271 0.000135314 0.005110832 3 7 -0.001271254 -0.000135344 0.005126493 4 1 0.001287710 0.000091975 -0.005125842 5 1 0.000006370 -0.000002756 0.000004959 6 1 -0.000007606 0.000002798 0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.005126493 RMS 0.002491222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005624881 RMS 0.001908768 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 183 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.61D-06 DEPred=-6.65D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 8.4853D-01 5.9030D-02 Trust test= 9.94D-01 RLast= 1.97D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45190 R2 0.00019 0.27642 R3 0.00093 -0.00010 0.44223 R4 0.00637 0.00020 0.00093 0.45190 R5 0.00093 -0.00011 -0.00330 0.00093 0.44222 A1 -0.00667 0.03936 -0.00197 -0.00668 -0.00197 A2 0.00389 -0.02907 0.01051 0.00389 0.01052 A3 0.01138 0.06031 0.01077 0.01138 0.01077 A4 -0.00667 0.03937 -0.00197 -0.00667 -0.00197 A5 0.01138 0.06030 0.01076 0.01138 0.01077 A6 0.00389 -0.02907 0.01052 0.00389 0.01052 D1 -0.01083 -0.03307 -0.00058 -0.01083 -0.00058 D2 -0.00019 -0.00134 0.00050 -0.00019 0.00050 D3 -0.00020 -0.00134 0.00050 -0.00020 0.00050 D4 0.01044 0.03039 0.00158 0.01044 0.00157 A1 A2 A3 A4 A5 A1 0.16505 A2 -0.01768 0.12747 A3 -0.01409 -0.04005 0.17021 A4 0.00505 -0.01769 -0.01409 0.16505 A5 -0.01410 -0.04006 0.01021 -0.01410 0.17022 A6 -0.01768 -0.03253 -0.04006 -0.01768 -0.04007 D1 0.00545 -0.00933 -0.01450 0.00545 -0.01450 D2 0.00387 -0.00304 0.00125 0.00387 0.00125 D3 0.00388 -0.00304 0.00124 0.00388 0.00124 D4 0.00230 0.00325 0.01699 0.00230 0.01699 A6 D1 D2 D3 D4 A6 0.12746 D1 -0.00933 0.02062 D2 -0.00303 -0.00046 0.00295 D3 -0.00304 -0.00046 0.00065 0.00295 D4 0.00325 -0.01924 0.00176 0.00176 0.02507 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02603 0.05625 0.12935 0.16000 0.16000 Eigenvalues --- 0.19353 0.36052 0.43989 0.44553 0.44553 Eigenvalues --- 0.462361000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.60306903D-02 Quartic linear search produced a step of -0.00905. Iteration 1 RMS(Cart)= 0.00007464 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91882 -0.00000 -0.00000 0.00001 0.00001 1.91882 R2 2.73978 0.00000 -0.00001 0.00010 0.00009 2.73987 R3 1.93037 -0.00000 -0.00000 0.00000 0.00000 1.93037 R4 1.91882 -0.00000 -0.00000 0.00001 0.00001 1.91882 R5 1.93037 -0.00000 -0.00000 0.00000 0.00000 1.93037 A1 1.85900 0.00090 -0.00002 -0.00005 -0.00007 1.85893 A2 1.83625 0.00196 -0.00004 0.00003 -0.00001 1.83624 A3 1.93235 0.00081 -0.00001 -0.00008 -0.00009 1.93226 A4 1.85899 0.00090 -0.00002 -0.00005 -0.00007 1.85892 A5 1.93235 0.00081 -0.00001 -0.00008 -0.00009 1.93226 A6 1.83624 0.00196 -0.00004 0.00003 -0.00001 1.83623 D1 -3.10669 -0.00562 0.00000 0.00000 0.00000 -3.10669 D2 -1.11929 -0.00243 -0.00007 -0.00003 -0.00010 -1.11939 D3 -1.11928 -0.00243 -0.00007 -0.00003 -0.00010 -1.11938 D4 0.86811 0.00076 -0.00013 -0.00007 -0.00020 0.86791 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-6.348955D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0154 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4498 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0215 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0154 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0215 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.5128 -DE/DX = 0.0009 ! ! A2 A(1,2,5) 105.2095 -DE/DX = 0.002 ! ! A3 A(3,2,5) 110.7156 -DE/DX = 0.0008 ! ! A4 A(2,3,4) 106.5126 -DE/DX = 0.0009 ! ! A5 A(2,3,6) 110.7156 -DE/DX = 0.0008 ! ! A6 A(4,3,6) 105.2091 -DE/DX = 0.002 ! ! D1 D(1,2,3,4) -178.0001 -DE/DX = -0.0056 ! ! D2 D(1,2,3,6) -64.1308 -DE/DX = -0.0024 ! ! D3 D(5,2,3,4) -64.1302 -DE/DX = -0.0024 ! ! D4 D(5,2,3,6) 49.7391 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292863 RMS(Int)= 0.00292658 Iteration 2 RMS(Cart)= 0.00001217 RMS(Int)= 0.00292656 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00292656 Iteration 1 RMS(Cart)= 0.00123409 RMS(Int)= 0.00123586 Iteration 2 RMS(Cart)= 0.00052095 RMS(Int)= 0.00137859 Iteration 3 RMS(Cart)= 0.00022019 RMS(Int)= 0.00151070 Iteration 4 RMS(Cart)= 0.00009311 RMS(Int)= 0.00157597 Iteration 5 RMS(Cart)= 0.00003939 RMS(Int)= 0.00160501 Iteration 6 RMS(Cart)= 0.00001666 RMS(Int)= 0.00161753 Iteration 7 RMS(Cart)= 0.00000705 RMS(Int)= 0.00162287 Iteration 8 RMS(Cart)= 0.00000298 RMS(Int)= 0.00162513 Iteration 9 RMS(Cart)= 0.00000126 RMS(Int)= 0.00162609 Iteration 10 RMS(Cart)= 0.00000053 RMS(Int)= 0.00162650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.019108 -1.086858 0.497553 2 7 0 0.150425 -0.085853 0.514384 3 7 0 1.545625 0.085852 0.869462 4 1 0 1.702573 1.086858 0.935725 5 1 0 -0.455056 0.269943 1.256194 6 1 0 1.722830 -0.269941 1.810468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015400 0.000000 3 N 1.990465 1.449877 0.000000 4 H 2.807351 1.990463 1.015400 0.000000 5 H 1.614465 1.021509 2.046014 2.329251 0.000000 6 H 2.329259 2.046015 1.021510 1.614462 2.311251 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.0216522 24.4892746 23.6362436 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3029509140 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.64D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001024 0.000691 -0.004022 Rot= 1.000000 -0.000045 0.000000 0.000178 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909800178 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001266394 -0.000374470 -0.005569910 2 7 -0.001851888 -0.000424275 0.005411688 3 7 -0.000960492 0.000424147 0.005638307 4 1 0.001550359 0.000374549 -0.005498217 5 1 -0.000191563 0.000437588 -0.000038875 6 1 0.000187190 -0.000437538 0.000057007 ------------------------------------------------------------------- Cartesian Forces: Max 0.005638307 RMS 0.002705862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006195683 RMS 0.002128909 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 184 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45190 R2 0.00019 0.27642 R3 0.00093 -0.00010 0.44223 R4 0.00637 0.00020 0.00093 0.45190 R5 0.00093 -0.00011 -0.00330 0.00093 0.44222 A1 -0.00667 0.03936 -0.00197 -0.00668 -0.00197 A2 0.00389 -0.02907 0.01051 0.00389 0.01052 A3 0.01138 0.06031 0.01077 0.01138 0.01077 A4 -0.00667 0.03937 -0.00197 -0.00667 -0.00197 A5 0.01138 0.06030 0.01076 0.01138 0.01077 A6 0.00389 -0.02907 0.01052 0.00389 0.01052 D1 -0.01083 -0.03307 -0.00058 -0.01083 -0.00058 D2 -0.00019 -0.00134 0.00050 -0.00019 0.00050 D3 -0.00020 -0.00134 0.00050 -0.00020 0.00050 D4 0.01044 0.03039 0.00158 0.01044 0.00157 A1 A2 A3 A4 A5 A1 0.16505 A2 -0.01768 0.12747 A3 -0.01409 -0.04005 0.17021 A4 0.00505 -0.01769 -0.01409 0.16505 A5 -0.01410 -0.04006 0.01021 -0.01410 0.17022 A6 -0.01768 -0.03253 -0.04006 -0.01768 -0.04007 D1 0.00545 -0.00933 -0.01450 0.00545 -0.01450 D2 0.00387 -0.00304 0.00125 0.00387 0.00125 D3 0.00388 -0.00304 0.00124 0.00388 0.00124 D4 0.00230 0.00325 0.01699 0.00230 0.01699 A6 D1 D2 D3 D4 A6 0.12746 D1 -0.00933 0.02062 D2 -0.00303 -0.00046 0.00295 D3 -0.00304 -0.00046 0.00065 0.00295 D4 0.00325 -0.01924 0.00176 0.00176 0.02507 ITU= 0 Eigenvalues --- 0.02610 0.05688 0.12917 0.16000 0.16000 Eigenvalues --- 0.19353 0.36043 0.43989 0.44553 0.44553 Eigenvalues --- 0.462371000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.36110517D-05 EMin= 2.60993679D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00410731 RMS(Int)= 0.00001841 Iteration 2 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000511 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91883 0.00025 0.00000 0.00012 0.00012 1.91895 R2 2.73987 0.00084 0.00000 0.00104 0.00104 2.74091 R3 1.93037 0.00024 0.00000 0.00019 0.00019 1.93057 R4 1.91883 0.00025 0.00000 0.00012 0.00012 1.91895 R5 1.93037 0.00024 0.00000 0.00019 0.00019 1.93057 A1 1.85613 0.00125 0.00000 0.00239 0.00238 1.85851 A2 1.83013 0.00221 0.00000 0.00457 0.00456 1.83469 A3 1.92974 0.00103 0.00000 0.00163 0.00163 1.93137 A4 1.85612 0.00125 0.00000 0.00239 0.00238 1.85850 A5 1.92974 0.00103 0.00000 0.00163 0.00163 1.93137 A6 1.83013 0.00221 0.00000 0.00457 0.00456 1.83469 D1 -3.08923 -0.00620 0.00000 0.00000 -0.00000 -3.08923 D2 -1.11184 -0.00245 0.00000 0.00742 0.00742 -1.10442 D3 -1.11183 -0.00245 0.00000 0.00742 0.00742 -1.10441 D4 0.86556 0.00130 0.00000 0.01484 0.01485 0.88041 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.007020 0.001800 NO RMS Displacement 0.004112 0.001200 NO Predicted change in Energy=-6.727363D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.019458 -1.088677 0.498638 2 7 0 0.150076 -0.087606 0.515485 3 7 0 1.545405 0.087605 0.870597 4 1 0 1.702362 1.088677 0.936845 5 1 0 -0.457640 0.273211 1.253172 6 1 0 1.726544 -0.273209 1.809049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015465 0.000000 3 N 1.992684 1.450429 0.000000 4 H 2.810260 1.992681 1.015465 0.000000 5 H 1.617426 1.021611 2.047682 2.330377 0.000000 6 H 2.330384 2.047684 1.021613 1.617423 2.319103 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.1002491 24.4688149 23.5945703 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2854666896 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.67D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000357 -0.002022 0.001409 Rot= 1.000000 0.000133 0.000000 -0.000522 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909806867 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001356133 -0.000141069 -0.005237947 2 7 -0.001373912 0.000203709 0.005230727 3 7 -0.001293754 -0.000203740 0.005250746 4 1 0.001312785 0.000141061 -0.005249480 5 1 0.000006492 -0.000002654 0.000005035 6 1 -0.000007744 0.000002693 0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.005250746 RMS 0.002551370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005756090 RMS 0.001954190 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 184 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.69D-06 DEPred=-6.73D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 8.4853D-01 5.9253D-02 Trust test= 9.94D-01 RLast= 1.98D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45190 R2 0.00009 0.27571 R3 0.00095 -0.00013 0.44227 R4 0.00638 0.00010 0.00095 0.45190 R5 0.00095 -0.00014 -0.00326 0.00095 0.44226 A1 -0.00665 0.03929 -0.00192 -0.00665 -0.00193 A2 0.00391 -0.02908 0.01055 0.00392 0.01055 A3 0.01142 0.06037 0.01082 0.01143 0.01083 A4 -0.00665 0.03929 -0.00192 -0.00665 -0.00193 A5 0.01142 0.06036 0.01082 0.01143 0.01082 A6 0.00391 -0.02909 0.01055 0.00392 0.01056 D1 -0.01087 -0.03304 -0.00066 -0.01088 -0.00066 D2 -0.00020 -0.00139 0.00049 -0.00020 0.00049 D3 -0.00021 -0.00140 0.00049 -0.00021 0.00049 D4 0.01047 0.03025 0.00165 0.01047 0.00164 A1 A2 A3 A4 A5 A1 0.16509 A2 -0.01764 0.12751 A3 -0.01402 -0.04000 0.17028 A4 0.00509 -0.01764 -0.01402 0.16509 A5 -0.01403 -0.04001 0.01028 -0.01403 0.17029 A6 -0.01764 -0.03250 -0.04001 -0.01764 -0.04002 D1 0.00536 -0.00940 -0.01461 0.00536 -0.01461 D2 0.00386 -0.00304 0.00125 0.00386 0.00125 D3 0.00387 -0.00304 0.00124 0.00387 0.00124 D4 0.00237 0.00332 0.01710 0.00237 0.01710 A6 D1 D2 D3 D4 A6 0.12749 D1 -0.00940 0.02078 D2 -0.00304 -0.00045 0.00295 D3 -0.00304 -0.00045 0.00065 0.00295 D4 0.00332 -0.01938 0.00174 0.00174 0.02516 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02623 0.05642 0.12913 0.16000 0.16000 Eigenvalues --- 0.19343 0.36011 0.43996 0.44553 0.44553 Eigenvalues --- 0.462401000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.62253206D-02 Quartic linear search produced a step of -0.00888. Iteration 1 RMS(Cart)= 0.00007466 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91895 -0.00000 -0.00000 0.00001 0.00001 1.91896 R2 2.74091 0.00000 -0.00001 0.00010 0.00010 2.74101 R3 1.93057 -0.00000 -0.00000 0.00000 0.00000 1.93057 R4 1.91895 -0.00000 -0.00000 0.00001 0.00001 1.91896 R5 1.93057 -0.00000 -0.00000 0.00000 0.00000 1.93057 A1 1.85851 0.00092 -0.00002 -0.00005 -0.00007 1.85843 A2 1.83469 0.00201 -0.00004 0.00003 -0.00001 1.83468 A3 1.93137 0.00082 -0.00001 -0.00008 -0.00009 1.93128 A4 1.85850 0.00092 -0.00002 -0.00005 -0.00007 1.85843 A5 1.93137 0.00082 -0.00001 -0.00008 -0.00009 1.93128 A6 1.83469 0.00201 -0.00004 0.00003 -0.00001 1.83468 D1 -3.08923 -0.00576 0.00000 0.00000 0.00000 -3.08923 D2 -1.10442 -0.00249 -0.00007 -0.00003 -0.00010 -1.10452 D3 -1.10441 -0.00249 -0.00007 -0.00003 -0.00010 -1.10451 D4 0.88041 0.00077 -0.00013 -0.00007 -0.00020 0.88021 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-6.609112D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0155 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4504 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0216 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0155 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0216 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.4847 -DE/DX = 0.0009 ! ! A2 A(1,2,5) 105.1203 -DE/DX = 0.002 ! ! A3 A(3,2,5) 110.6592 -DE/DX = 0.0008 ! ! A4 A(2,3,4) 106.4844 -DE/DX = 0.0009 ! ! A5 A(2,3,6) 110.6593 -DE/DX = 0.0008 ! ! A6 A(4,3,6) 105.1199 -DE/DX = 0.002 ! ! D1 D(1,2,3,4) -177.0001 -DE/DX = -0.0058 ! ! D2 D(1,2,3,6) -63.2785 -DE/DX = -0.0025 ! ! D3 D(5,2,3,4) -63.278 -DE/DX = -0.0025 ! ! D4 D(5,2,3,6) 50.4436 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292908 RMS(Int)= 0.00292842 Iteration 2 RMS(Cart)= 0.00001219 RMS(Int)= 0.00292840 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00292840 Iteration 1 RMS(Cart)= 0.00123582 RMS(Int)= 0.00123817 Iteration 2 RMS(Cart)= 0.00052233 RMS(Int)= 0.00138121 Iteration 3 RMS(Cart)= 0.00022104 RMS(Int)= 0.00151379 Iteration 4 RMS(Cart)= 0.00009359 RMS(Int)= 0.00157938 Iteration 5 RMS(Cart)= 0.00003964 RMS(Int)= 0.00160860 Iteration 6 RMS(Cart)= 0.00001679 RMS(Int)= 0.00162122 Iteration 7 RMS(Cart)= 0.00000711 RMS(Int)= 0.00162661 Iteration 8 RMS(Cart)= 0.00000301 RMS(Int)= 0.00162889 Iteration 9 RMS(Cart)= 0.00000128 RMS(Int)= 0.00162987 Iteration 10 RMS(Cart)= 0.00000054 RMS(Int)= 0.00163028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018846 -1.088210 0.504186 2 7 0 0.150798 -0.087043 0.512268 3 7 0 1.546308 0.087041 0.867426 4 1 0 1.699173 1.088209 0.941427 5 1 0 -0.454498 0.273703 1.251979 6 1 0 1.724354 -0.273700 1.806500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015471 0.000000 3 N 1.990695 1.450480 0.000000 4 H 2.807057 1.990693 1.015471 0.000000 5 H 1.613627 1.021613 2.045960 2.323394 0.000000 6 H 2.323402 2.045961 1.021614 1.613624 2.313988 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.9180736 24.4896019 23.6166020 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2951748884 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.61D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001024 0.000666 -0.004024 Rot= 1.000000 -0.000044 0.000000 0.000172 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909624190 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001302441 -0.000429083 -0.005689508 2 7 -0.001890265 -0.000354846 0.005535989 3 7 -0.000986214 0.000354715 0.005765841 4 1 0.001575877 0.000429162 -0.005620515 5 1 -0.000190820 0.000440343 -0.000043971 6 1 0.000188981 -0.000440291 0.000052164 ------------------------------------------------------------------- Cartesian Forces: Max 0.005765841 RMS 0.002765490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006328185 RMS 0.002174587 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 185 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45190 R2 0.00009 0.27571 R3 0.00095 -0.00013 0.44227 R4 0.00638 0.00010 0.00095 0.45190 R5 0.00095 -0.00014 -0.00326 0.00095 0.44226 A1 -0.00665 0.03929 -0.00192 -0.00665 -0.00193 A2 0.00391 -0.02908 0.01055 0.00392 0.01055 A3 0.01142 0.06037 0.01082 0.01143 0.01083 A4 -0.00665 0.03929 -0.00192 -0.00665 -0.00193 A5 0.01142 0.06036 0.01082 0.01143 0.01082 A6 0.00391 -0.02909 0.01055 0.00392 0.01056 D1 -0.01087 -0.03304 -0.00066 -0.01088 -0.00066 D2 -0.00020 -0.00139 0.00049 -0.00020 0.00049 D3 -0.00021 -0.00140 0.00049 -0.00021 0.00049 D4 0.01047 0.03025 0.00165 0.01047 0.00164 A1 A2 A3 A4 A5 A1 0.16509 A2 -0.01764 0.12751 A3 -0.01402 -0.04000 0.17028 A4 0.00509 -0.01764 -0.01402 0.16509 A5 -0.01403 -0.04001 0.01028 -0.01403 0.17029 A6 -0.01764 -0.03250 -0.04001 -0.01764 -0.04002 D1 0.00536 -0.00940 -0.01461 0.00536 -0.01461 D2 0.00386 -0.00304 0.00125 0.00386 0.00125 D3 0.00387 -0.00304 0.00124 0.00387 0.00124 D4 0.00237 0.00332 0.01710 0.00237 0.01710 A6 D1 D2 D3 D4 A6 0.12749 D1 -0.00940 0.02078 D2 -0.00304 -0.00045 0.00295 D3 -0.00304 -0.00045 0.00065 0.00295 D4 0.00332 -0.01938 0.00174 0.00174 0.02516 ITU= 0 Eigenvalues --- 0.02629 0.05704 0.12895 0.16000 0.16000 Eigenvalues --- 0.19343 0.36002 0.43996 0.44553 0.44553 Eigenvalues --- 0.462401000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37834538D-05 EMin= 2.62946901D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00412748 RMS(Int)= 0.00001857 Iteration 2 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000513 Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91896 0.00025 0.00000 0.00012 0.00012 1.91908 R2 2.74101 0.00084 0.00000 0.00105 0.00105 2.74206 R3 1.93057 0.00024 0.00000 0.00019 0.00019 1.93075 R4 1.91896 0.00025 0.00000 0.00012 0.00012 1.91908 R5 1.93057 0.00024 0.00000 0.00019 0.00019 1.93076 A1 1.85564 0.00127 0.00000 0.00241 0.00240 1.85804 A2 1.82856 0.00226 0.00000 0.00460 0.00459 1.83315 A3 1.92876 0.00105 0.00000 0.00163 0.00163 1.93039 A4 1.85563 0.00127 0.00000 0.00241 0.00240 1.85803 A5 1.92876 0.00105 0.00000 0.00163 0.00163 1.93039 A6 1.82856 0.00226 0.00000 0.00460 0.00459 1.83315 D1 -3.07178 -0.00633 0.00000 0.00000 -0.00000 -3.07178 D2 -1.09696 -0.00250 0.00000 0.00745 0.00745 -1.08951 D3 -1.09695 -0.00250 0.00000 0.00745 0.00745 -1.08950 D4 0.87787 0.00132 0.00000 0.01489 0.01490 0.89277 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.007073 0.001800 NO RMS Displacement 0.004132 0.001200 NO Predicted change in Energy=-6.811268D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.019215 -1.090028 0.505280 2 7 0 0.150444 -0.088798 0.513388 3 7 0 1.546083 0.088797 0.868579 4 1 0 1.698974 1.090028 0.942564 5 1 0 -0.457094 0.276967 1.248920 6 1 0 1.728097 -0.276965 1.805054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015535 0.000000 3 N 1.992931 1.451038 0.000000 4 H 2.809989 1.992929 1.015536 0.000000 5 H 1.616606 1.021711 2.047630 2.324554 0.000000 6 H 2.324561 2.047632 1.021713 1.616603 2.321893 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.9975653 24.4690437 23.5746363 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2776015805 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.65D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000363 -0.002023 0.001432 Rot= 1.000000 0.000133 0.000000 -0.000523 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909630965 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001392669 -0.000192207 -0.005354694 2 7 -0.001413153 0.000274885 0.005346761 3 7 -0.001314760 -0.000274922 0.005371416 4 1 0.001336512 0.000192201 -0.005369504 5 1 0.000006613 -0.000002547 0.000005110 6 1 -0.000007881 0.000002589 0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.005371416 RMS 0.002610032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005883575 RMS 0.001998373 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 185 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.77D-06 DEPred=-6.81D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 8.4853D-01 5.9488D-02 Trust test= 9.95D-01 RLast= 1.98D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45190 R2 -0.00000 0.27502 R3 0.00098 -0.00015 0.44231 R4 0.00638 0.00000 0.00098 0.45191 R5 0.00097 -0.00016 -0.00322 0.00097 0.44230 A1 -0.00663 0.03921 -0.00188 -0.00663 -0.00188 A2 0.00393 -0.02910 0.01059 0.00394 0.01059 A3 0.01147 0.06042 0.01088 0.01147 0.01088 A4 -0.00663 0.03921 -0.00188 -0.00663 -0.00188 A5 0.01147 0.06042 0.01088 0.01147 0.01088 A6 0.00393 -0.02910 0.01059 0.00394 0.01059 D1 -0.01092 -0.03300 -0.00074 -0.01093 -0.00074 D2 -0.00021 -0.00145 0.00048 -0.00021 0.00048 D3 -0.00022 -0.00145 0.00049 -0.00022 0.00049 D4 0.01049 0.03010 0.00171 0.01049 0.00170 A1 A2 A3 A4 A5 A1 0.16514 A2 -0.01760 0.12754 A3 -0.01395 -0.03995 0.17035 A4 0.00514 -0.01760 -0.01395 0.16514 A5 -0.01396 -0.03996 0.01035 -0.01396 0.17036 A6 -0.01759 -0.03247 -0.03996 -0.01760 -0.03997 D1 0.00527 -0.00947 -0.01473 0.00527 -0.01473 D2 0.00385 -0.00305 0.00125 0.00385 0.00125 D3 0.00385 -0.00305 0.00124 0.00385 0.00124 D4 0.00243 0.00338 0.01721 0.00244 0.01721 A6 D1 D2 D3 D4 A6 0.12753 D1 -0.00947 0.02094 D2 -0.00304 -0.00044 0.00294 D3 -0.00305 -0.00044 0.00064 0.00294 D4 0.00338 -0.01951 0.00172 0.00172 0.02526 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02641 0.05658 0.12891 0.16000 0.16000 Eigenvalues --- 0.19333 0.35972 0.44002 0.44553 0.44553 Eigenvalues --- 0.462441000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.64129638D-02 Quartic linear search produced a step of -0.00870. Iteration 1 RMS(Cart)= 0.00007468 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91908 -0.00000 -0.00000 0.00001 0.00001 1.91909 R2 2.74206 0.00000 -0.00001 0.00011 0.00010 2.74216 R3 1.93075 -0.00000 -0.00000 0.00000 0.00000 1.93076 R4 1.91908 -0.00000 -0.00000 0.00001 0.00001 1.91909 R5 1.93076 -0.00000 -0.00000 0.00000 0.00000 1.93076 A1 1.85804 0.00094 -0.00002 -0.00005 -0.00007 1.85796 A2 1.83315 0.00206 -0.00004 0.00003 -0.00001 1.83314 A3 1.93039 0.00084 -0.00001 -0.00008 -0.00009 1.93029 A4 1.85803 0.00094 -0.00002 -0.00005 -0.00007 1.85796 A5 1.93039 0.00084 -0.00001 -0.00008 -0.00009 1.93030 A6 1.83315 0.00206 -0.00004 0.00003 -0.00001 1.83314 D1 -3.07178 -0.00588 0.00000 0.00000 0.00000 -3.07178 D2 -1.08951 -0.00255 -0.00006 -0.00003 -0.00010 -1.08960 D3 -1.08950 -0.00255 -0.00006 -0.00003 -0.00010 -1.08960 D4 0.89277 0.00078 -0.00013 -0.00006 -0.00019 0.89258 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000167 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-6.871956D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0155 -DE/DX = 0.0 ! ! R2 R(2,3) 1.451 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0217 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0155 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0217 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.4577 -DE/DX = 0.0009 ! ! A2 A(1,2,5) 105.0319 -DE/DX = 0.0021 ! ! A3 A(3,2,5) 110.603 -DE/DX = 0.0008 ! ! A4 A(2,3,4) 106.4575 -DE/DX = 0.0009 ! ! A5 A(2,3,6) 110.6031 -DE/DX = 0.0008 ! ! A6 A(4,3,6) 105.0316 -DE/DX = 0.0021 ! ! D1 D(1,2,3,4) -176.0001 -DE/DX = -0.0059 ! ! D2 D(1,2,3,6) -62.4242 -DE/DX = -0.0025 ! ! D3 D(5,2,3,4) -62.4237 -DE/DX = -0.0025 ! ! D4 D(5,2,3,6) 51.1522 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292953 RMS(Int)= 0.00293022 Iteration 2 RMS(Cart)= 0.00001220 RMS(Int)= 0.00293020 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00293020 Iteration 1 RMS(Cart)= 0.00123752 RMS(Int)= 0.00124044 Iteration 2 RMS(Cart)= 0.00052369 RMS(Int)= 0.00138379 Iteration 3 RMS(Cart)= 0.00022189 RMS(Int)= 0.00151683 Iteration 4 RMS(Cart)= 0.00009406 RMS(Int)= 0.00158274 Iteration 5 RMS(Cart)= 0.00003988 RMS(Int)= 0.00161214 Iteration 6 RMS(Cart)= 0.00001691 RMS(Int)= 0.00162485 Iteration 7 RMS(Cart)= 0.00000717 RMS(Int)= 0.00163028 Iteration 8 RMS(Cart)= 0.00000304 RMS(Int)= 0.00163259 Iteration 9 RMS(Cart)= 0.00000129 RMS(Int)= 0.00163358 Iteration 10 RMS(Cart)= 0.00000055 RMS(Int)= 0.00163399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018587 -1.089508 0.510838 2 7 0 0.151168 -0.088255 0.510170 3 7 0 1.546986 0.088254 0.865406 4 1 0 1.695765 1.089507 0.947145 5 1 0 -0.453959 0.277444 1.247723 6 1 0 1.725915 -0.277442 1.802503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015541 0.000000 3 N 1.990945 1.451089 0.000000 4 H 2.806684 1.990943 1.015541 0.000000 5 H 1.612794 1.021713 2.045908 2.317564 0.000000 6 H 2.317572 2.045910 1.021714 1.612791 2.316793 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.8161736 24.4895097 23.5969156 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2873189451 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.59D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001025 0.000642 -0.004026 Rot= 1.000000 -0.000042 0.000000 0.000166 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909444248 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001337939 -0.000485688 -0.005805218 2 7 -0.001928200 -0.000282589 0.005656459 3 7 -0.001010484 0.000282455 0.005889785 4 1 0.001600014 0.000485761 -0.005739136 5 1 -0.000190087 0.000443009 -0.000049146 6 1 0.000190819 -0.000442949 0.000047257 ------------------------------------------------------------------- Cartesian Forces: Max 0.005889785 RMS 0.002823647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006456975 RMS 0.002219054 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 186 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45190 R2 -0.00000 0.27502 R3 0.00098 -0.00015 0.44231 R4 0.00638 0.00000 0.00098 0.45191 R5 0.00097 -0.00016 -0.00322 0.00097 0.44230 A1 -0.00663 0.03921 -0.00188 -0.00663 -0.00188 A2 0.00393 -0.02910 0.01059 0.00394 0.01059 A3 0.01147 0.06042 0.01088 0.01147 0.01088 A4 -0.00663 0.03921 -0.00188 -0.00663 -0.00188 A5 0.01147 0.06042 0.01088 0.01147 0.01088 A6 0.00393 -0.02910 0.01059 0.00394 0.01059 D1 -0.01092 -0.03300 -0.00074 -0.01093 -0.00074 D2 -0.00021 -0.00145 0.00048 -0.00021 0.00048 D3 -0.00022 -0.00145 0.00049 -0.00022 0.00049 D4 0.01049 0.03010 0.00171 0.01049 0.00170 A1 A2 A3 A4 A5 A1 0.16514 A2 -0.01760 0.12754 A3 -0.01395 -0.03995 0.17035 A4 0.00514 -0.01760 -0.01395 0.16514 A5 -0.01396 -0.03996 0.01035 -0.01396 0.17036 A6 -0.01759 -0.03247 -0.03996 -0.01760 -0.03997 D1 0.00527 -0.00947 -0.01473 0.00527 -0.01473 D2 0.00385 -0.00305 0.00125 0.00385 0.00125 D3 0.00385 -0.00305 0.00124 0.00385 0.00124 D4 0.00243 0.00338 0.01721 0.00244 0.01721 A6 D1 D2 D3 D4 A6 0.12753 D1 -0.00947 0.02094 D2 -0.00304 -0.00044 0.00294 D3 -0.00305 -0.00044 0.00064 0.00294 D4 0.00338 -0.01951 0.00172 0.00172 0.02526 ITU= 0 Eigenvalues --- 0.02648 0.05721 0.12873 0.16000 0.16000 Eigenvalues --- 0.19333 0.35962 0.44003 0.44553 0.44553 Eigenvalues --- 0.462441000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.39590499D-05 EMin= 2.64830193D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00414867 RMS(Int)= 0.00001874 Iteration 2 RMS(Cart)= 0.00001585 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000515 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91909 0.00025 0.00000 0.00012 0.00012 1.91922 R2 2.74216 0.00084 0.00000 0.00106 0.00106 2.74322 R3 1.93076 0.00024 0.00000 0.00018 0.00018 1.93094 R4 1.91910 0.00025 0.00000 0.00012 0.00012 1.91922 R5 1.93076 0.00024 0.00000 0.00018 0.00018 1.93094 A1 1.85517 0.00129 0.00000 0.00242 0.00242 1.85759 A2 1.82701 0.00232 0.00000 0.00463 0.00462 1.83163 A3 1.92778 0.00106 0.00000 0.00163 0.00163 1.92941 A4 1.85517 0.00129 0.00000 0.00242 0.00242 1.85759 A5 1.92778 0.00106 0.00000 0.00163 0.00163 1.92941 A6 1.82700 0.00232 0.00000 0.00463 0.00462 1.83162 D1 -3.05433 -0.00646 0.00000 0.00000 -0.00000 -3.05433 D2 -1.08204 -0.00256 0.00000 0.00748 0.00748 -1.07456 D3 -1.08203 -0.00256 0.00000 0.00747 0.00748 -1.07455 D4 0.89026 0.00134 0.00000 0.01495 0.01496 0.90521 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.007128 0.001800 NO RMS Displacement 0.004153 0.001200 NO Predicted change in Energy=-6.896760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018976 -1.091326 0.511942 2 7 0 0.150809 -0.090013 0.511310 3 7 0 1.546756 0.090012 0.866579 4 1 0 1.695579 1.091325 0.948300 5 1 0 -0.456567 0.280705 1.244625 6 1 0 1.729687 -0.280703 1.801030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015605 0.000000 3 N 1.993199 1.451652 0.000000 4 H 2.809639 1.993197 1.015606 0.000000 5 H 1.615790 1.021807 2.047580 2.318759 0.000000 6 H 2.318766 2.047583 1.021808 1.615789 2.324752 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.8966333 24.4688574 23.5546575 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2696594390 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.63D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000370 -0.002025 0.001457 Rot= 1.000000 0.000133 0.000000 -0.000523 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909451109 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001428634 -0.000245303 -0.005467489 2 7 -0.001451968 0.000348704 0.005458811 3 7 -0.001334239 -0.000348748 0.005488381 4 1 0.001358854 0.000245299 -0.005485788 5 1 0.000006735 -0.000002436 0.000005184 6 1 -0.000008016 0.000002485 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.005488381 RMS 0.002667165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006007241 RMS 0.002041283 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 186 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.86D-06 DEPred=-6.90D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 8.4853D-01 5.9738D-02 Trust test= 9.95D-01 RLast= 1.99D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45191 R2 -0.00010 0.27435 R3 0.00100 -0.00017 0.44235 R4 0.00638 -0.00009 0.00100 0.45191 R5 0.00100 -0.00018 -0.00318 0.00100 0.44234 A1 -0.00661 0.03913 -0.00183 -0.00661 -0.00184 A2 0.00396 -0.02911 0.01062 0.00396 0.01063 A3 0.01151 0.06048 0.01094 0.01151 0.01094 A4 -0.00661 0.03913 -0.00183 -0.00661 -0.00183 A5 0.01151 0.06048 0.01094 0.01152 0.01094 A6 0.00396 -0.02912 0.01063 0.00396 0.01063 D1 -0.01097 -0.03297 -0.00083 -0.01098 -0.00082 D2 -0.00023 -0.00151 0.00048 -0.00023 0.00048 D3 -0.00023 -0.00151 0.00048 -0.00023 0.00048 D4 0.01052 0.02995 0.00178 0.01052 0.00177 A1 A2 A3 A4 A5 A1 0.16519 A2 -0.01756 0.12757 A3 -0.01388 -0.03990 0.17042 A4 0.00519 -0.01756 -0.01388 0.16519 A5 -0.01389 -0.03991 0.01042 -0.01389 0.17042 A6 -0.01755 -0.03243 -0.03991 -0.01756 -0.03992 D1 0.00517 -0.00954 -0.01484 0.00518 -0.01484 D2 0.00383 -0.00305 0.00124 0.00383 0.00124 D3 0.00384 -0.00305 0.00124 0.00384 0.00124 D4 0.00250 0.00344 0.01732 0.00250 0.01732 A6 D1 D2 D3 D4 A6 0.12756 D1 -0.00954 0.02110 D2 -0.00305 -0.00043 0.00294 D3 -0.00305 -0.00042 0.00064 0.00294 D4 0.00344 -0.01965 0.00170 0.00170 0.02535 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02659 0.05675 0.12869 0.16000 0.16000 Eigenvalues --- 0.19323 0.35932 0.44009 0.44553 0.44553 Eigenvalues --- 0.462481000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.65934476D-02 Quartic linear search produced a step of -0.00853. Iteration 1 RMS(Cart)= 0.00007471 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91922 -0.00000 -0.00000 0.00001 0.00001 1.91922 R2 2.74322 0.00000 -0.00001 0.00011 0.00010 2.74332 R3 1.93094 -0.00000 -0.00000 0.00000 0.00000 1.93094 R4 1.91922 -0.00000 -0.00000 0.00001 0.00001 1.91922 R5 1.93094 -0.00000 -0.00000 0.00000 0.00000 1.93094 A1 1.85759 0.00096 -0.00002 -0.00005 -0.00007 1.85751 A2 1.83163 0.00211 -0.00004 0.00003 -0.00001 1.83162 A3 1.92941 0.00086 -0.00001 -0.00008 -0.00009 1.92931 A4 1.85759 0.00096 -0.00002 -0.00005 -0.00007 1.85751 A5 1.92941 0.00086 -0.00001 -0.00008 -0.00009 1.92932 A6 1.83162 0.00211 -0.00004 0.00003 -0.00001 1.83161 D1 -3.05433 -0.00601 0.00000 0.00000 0.00000 -3.05433 D2 -1.07456 -0.00261 -0.00006 -0.00003 -0.00009 -1.07466 D3 -1.07455 -0.00261 -0.00006 -0.00003 -0.00010 -1.07465 D4 0.90521 0.00080 -0.00013 -0.00006 -0.00019 0.90502 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-7.137709D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0156 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4517 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0218 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0156 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0218 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.432 -DE/DX = 0.001 ! ! A2 A(1,2,5) 104.9444 -DE/DX = 0.0021 ! ! A3 A(3,2,5) 110.5469 -DE/DX = 0.0009 ! ! A4 A(2,3,4) 106.4318 -DE/DX = 0.001 ! ! A5 A(2,3,6) 110.547 -DE/DX = 0.0009 ! ! A6 A(4,3,6) 104.9441 -DE/DX = 0.0021 ! ! D1 D(1,2,3,4) -175.0001 -DE/DX = -0.006 ! ! D2 D(1,2,3,6) -61.5678 -DE/DX = -0.0026 ! ! D3 D(5,2,3,4) -61.5674 -DE/DX = -0.0026 ! ! D4 D(5,2,3,6) 51.8649 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292997 RMS(Int)= 0.00293199 Iteration 2 RMS(Cart)= 0.00001222 RMS(Int)= 0.00293197 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00293197 Iteration 1 RMS(Cart)= 0.00123919 RMS(Int)= 0.00124267 Iteration 2 RMS(Cart)= 0.00052502 RMS(Int)= 0.00138632 Iteration 3 RMS(Cart)= 0.00022272 RMS(Int)= 0.00151982 Iteration 4 RMS(Cart)= 0.00009453 RMS(Int)= 0.00158604 Iteration 5 RMS(Cart)= 0.00004013 RMS(Int)= 0.00161561 Iteration 6 RMS(Cart)= 0.00001704 RMS(Int)= 0.00162842 Iteration 7 RMS(Cart)= 0.00000723 RMS(Int)= 0.00163390 Iteration 8 RMS(Cart)= 0.00000307 RMS(Int)= 0.00163623 Iteration 9 RMS(Cart)= 0.00000130 RMS(Int)= 0.00163722 Iteration 10 RMS(Cart)= 0.00000055 RMS(Int)= 0.00163765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018330 -1.090752 0.517509 2 7 0 0.151535 -0.089491 0.508091 3 7 0 1.547658 0.089490 0.863404 4 1 0 1.692351 1.090752 0.952881 5 1 0 -0.453438 0.281167 1.243423 6 1 0 1.727514 -0.281165 1.798478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015611 0.000000 3 N 1.991214 1.451703 0.000000 4 H 2.806232 1.991212 1.015612 0.000000 5 H 1.611965 1.021808 2.045859 2.311763 0.000000 6 H 2.311770 2.045861 1.021810 1.611963 2.319667 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.7160239 24.4890010 23.5771832 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2793857348 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.57D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001025 0.000617 -0.004027 Rot= 1.000000 -0.000041 0.000000 0.000159 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909260463 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001372863 -0.000544186 -0.005916920 2 7 -0.001965666 -0.000207637 0.005772973 3 7 -0.001033267 0.000207504 0.006010013 4 1 0.001622733 0.000544249 -0.005853955 5 1 -0.000189368 0.000445579 -0.000054399 6 1 0.000192705 -0.000445509 0.000042288 ------------------------------------------------------------------- Cartesian Forces: Max 0.006010013 RMS 0.002880287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006581956 RMS 0.002262271 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 187 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45191 R2 -0.00010 0.27435 R3 0.00100 -0.00017 0.44235 R4 0.00638 -0.00009 0.00100 0.45191 R5 0.00100 -0.00018 -0.00318 0.00100 0.44234 A1 -0.00661 0.03913 -0.00183 -0.00661 -0.00184 A2 0.00396 -0.02911 0.01062 0.00396 0.01063 A3 0.01151 0.06048 0.01094 0.01151 0.01094 A4 -0.00661 0.03913 -0.00183 -0.00661 -0.00183 A5 0.01151 0.06048 0.01094 0.01152 0.01094 A6 0.00396 -0.02912 0.01063 0.00396 0.01063 D1 -0.01097 -0.03297 -0.00083 -0.01098 -0.00082 D2 -0.00023 -0.00151 0.00048 -0.00023 0.00048 D3 -0.00023 -0.00151 0.00048 -0.00023 0.00048 D4 0.01052 0.02995 0.00178 0.01052 0.00177 A1 A2 A3 A4 A5 A1 0.16519 A2 -0.01756 0.12757 A3 -0.01388 -0.03990 0.17042 A4 0.00519 -0.01756 -0.01388 0.16519 A5 -0.01389 -0.03991 0.01042 -0.01389 0.17042 A6 -0.01755 -0.03243 -0.03991 -0.01756 -0.03992 D1 0.00517 -0.00954 -0.01484 0.00518 -0.01484 D2 0.00383 -0.00305 0.00124 0.00383 0.00124 D3 0.00384 -0.00305 0.00124 0.00384 0.00124 D4 0.00250 0.00344 0.01732 0.00250 0.01732 A6 D1 D2 D3 D4 A6 0.12756 D1 -0.00954 0.02110 D2 -0.00305 -0.00043 0.00294 D3 -0.00305 -0.00042 0.00064 0.00294 D4 0.00344 -0.01965 0.00170 0.00170 0.02535 ITU= 0 Eigenvalues --- 0.02666 0.05736 0.12851 0.16000 0.16000 Eigenvalues --- 0.19323 0.35923 0.44010 0.44553 0.44553 Eigenvalues --- 0.462481000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.41379185D-05 EMin= 2.66641830D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00417090 RMS(Int)= 0.00001892 Iteration 2 RMS(Cart)= 0.00001597 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000518 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91923 0.00025 0.00000 0.00012 0.00012 1.91935 R2 2.74332 0.00084 0.00000 0.00107 0.00107 2.74439 R3 1.93094 0.00023 0.00000 0.00017 0.00017 1.93111 R4 1.91923 0.00025 0.00000 0.00012 0.00012 1.91935 R5 1.93094 0.00023 0.00000 0.00017 0.00017 1.93111 A1 1.85472 0.00132 0.00000 0.00244 0.00244 1.85716 A2 1.82546 0.00237 0.00000 0.00466 0.00465 1.83012 A3 1.92680 0.00108 0.00000 0.00163 0.00163 1.92843 A4 1.85472 0.00132 0.00000 0.00244 0.00244 1.85716 A5 1.92680 0.00108 0.00000 0.00163 0.00163 1.92843 A6 1.82546 0.00237 0.00000 0.00467 0.00465 1.83011 D1 -3.03687 -0.00658 0.00000 0.00000 -0.00000 -3.03687 D2 -1.06708 -0.00261 0.00000 0.00751 0.00751 -1.05958 D3 -1.06708 -0.00261 0.00000 0.00750 0.00751 -1.05957 D4 0.90271 0.00135 0.00000 0.01501 0.01502 0.91773 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.007184 0.001800 NO RMS Displacement 0.004175 0.001200 NO Predicted change in Energy=-6.983876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018739 -1.092570 0.518622 2 7 0 0.151172 -0.091252 0.509250 3 7 0 1.547422 0.091251 0.864597 4 1 0 1.692177 1.092569 0.954055 5 1 0 -0.456059 0.284425 1.240286 6 1 0 1.731315 -0.284424 1.796976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015675 0.000000 3 N 1.993486 1.452271 0.000000 4 H 2.809211 1.993485 1.015675 0.000000 5 H 1.614981 1.021898 2.047534 2.312995 0.000000 6 H 2.313002 2.047537 1.021900 1.614979 2.327681 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.7975240 24.4682593 23.5346328 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2616429682 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.60D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000376 -0.002026 0.001481 Rot= 1.000000 0.000133 0.000000 -0.000524 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909267412 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001463997 -0.000300255 -0.005576206 2 7 -0.001490324 0.000425022 0.005566750 3 7 -0.001352155 -0.000425074 0.005601515 4 1 0.001379774 0.000300251 -0.005598206 5 1 0.000006855 -0.000002324 0.000005257 6 1 -0.000008148 0.000002379 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.005601515 RMS 0.002722722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006126988 RMS 0.002082880 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 187 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.95D-06 DEPred=-6.98D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 8.4853D-01 6.0000D-02 Trust test= 9.95D-01 RLast= 2.00D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45191 R2 -0.00019 0.27368 R3 0.00103 -0.00019 0.44240 R4 0.00639 -0.00019 0.00103 0.45192 R5 0.00102 -0.00020 -0.00313 0.00102 0.44239 A1 -0.00659 0.03905 -0.00179 -0.00660 -0.00179 A2 0.00398 -0.02912 0.01066 0.00398 0.01067 A3 0.01155 0.06053 0.01100 0.01156 0.01100 A4 -0.00659 0.03905 -0.00178 -0.00659 -0.00179 A5 0.01155 0.06053 0.01100 0.01156 0.01100 A6 0.00398 -0.02913 0.01067 0.00398 0.01067 D1 -0.01102 -0.03295 -0.00091 -0.01103 -0.00090 D2 -0.00024 -0.00157 0.00047 -0.00024 0.00047 D3 -0.00024 -0.00158 0.00047 -0.00024 0.00047 D4 0.01054 0.02980 0.00185 0.01054 0.00184 A1 A2 A3 A4 A5 A1 0.16523 A2 -0.01752 0.12761 A3 -0.01381 -0.03985 0.17049 A4 0.00523 -0.01752 -0.01381 0.16523 A5 -0.01382 -0.03986 0.01049 -0.01382 0.17049 A6 -0.01751 -0.03240 -0.03986 -0.01751 -0.03986 D1 0.00508 -0.00962 -0.01495 0.00508 -0.01495 D2 0.00382 -0.00306 0.00124 0.00382 0.00124 D3 0.00383 -0.00306 0.00123 0.00383 0.00123 D4 0.00256 0.00350 0.01742 0.00256 0.01742 A6 D1 D2 D3 D4 A6 0.12759 D1 -0.00962 0.02127 D2 -0.00306 -0.00041 0.00293 D3 -0.00306 -0.00041 0.00063 0.00293 D4 0.00350 -0.01978 0.00168 0.00167 0.02543 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02677 0.05691 0.12848 0.16000 0.16000 Eigenvalues --- 0.19313 0.35894 0.44017 0.44553 0.44553 Eigenvalues --- 0.462521000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.67665813D-02 Quartic linear search produced a step of -0.00835. Iteration 1 RMS(Cart)= 0.00007474 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91935 -0.00000 -0.00000 0.00001 0.00001 1.91935 R2 2.74439 0.00000 -0.00001 0.00011 0.00010 2.74449 R3 1.93111 -0.00000 -0.00000 0.00000 0.00000 1.93111 R4 1.91935 -0.00000 -0.00000 0.00001 0.00001 1.91935 R5 1.93111 -0.00000 -0.00000 0.00000 0.00000 1.93111 A1 1.85716 0.00097 -0.00002 -0.00005 -0.00008 1.85709 A2 1.83012 0.00216 -0.00004 0.00003 -0.00001 1.83011 A3 1.92843 0.00087 -0.00001 -0.00008 -0.00009 1.92834 A4 1.85716 0.00097 -0.00002 -0.00005 -0.00008 1.85708 A5 1.92843 0.00087 -0.00001 -0.00008 -0.00009 1.92834 A6 1.83011 0.00216 -0.00004 0.00003 -0.00001 1.83010 D1 -3.03687 -0.00613 0.00000 0.00000 0.00000 -3.03687 D2 -1.05958 -0.00266 -0.00006 -0.00003 -0.00009 -1.05967 D3 -1.05957 -0.00266 -0.00006 -0.00003 -0.00009 -1.05966 D4 0.91773 0.00081 -0.00013 -0.00006 -0.00019 0.91754 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000169 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-7.406582D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0157 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4523 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0219 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0157 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0219 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.4076 -DE/DX = 0.001 ! ! A2 A(1,2,5) 104.8579 -DE/DX = 0.0022 ! ! A3 A(3,2,5) 110.4909 -DE/DX = 0.0009 ! ! A4 A(2,3,4) 106.4074 -DE/DX = 0.001 ! ! A5 A(2,3,6) 110.4911 -DE/DX = 0.0009 ! ! A6 A(4,3,6) 104.8577 -DE/DX = 0.0022 ! ! D1 D(1,2,3,4) -174.0001 -DE/DX = -0.0061 ! ! D2 D(1,2,3,6) -60.7092 -DE/DX = -0.0027 ! ! D3 D(5,2,3,4) -60.7089 -DE/DX = -0.0027 ! ! D4 D(5,2,3,6) 52.5821 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293041 RMS(Int)= 0.00293373 Iteration 2 RMS(Cart)= 0.00001223 RMS(Int)= 0.00293370 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00293370 Iteration 1 RMS(Cart)= 0.00124083 RMS(Int)= 0.00124486 Iteration 2 RMS(Cart)= 0.00052633 RMS(Int)= 0.00138881 Iteration 3 RMS(Cart)= 0.00022353 RMS(Int)= 0.00152275 Iteration 4 RMS(Cart)= 0.00009498 RMS(Int)= 0.00158927 Iteration 5 RMS(Cart)= 0.00004037 RMS(Int)= 0.00161903 Iteration 6 RMS(Cart)= 0.00001716 RMS(Int)= 0.00163192 Iteration 7 RMS(Cart)= 0.00000729 RMS(Int)= 0.00163745 Iteration 8 RMS(Cart)= 0.00000310 RMS(Int)= 0.00163980 Iteration 9 RMS(Cart)= 0.00000132 RMS(Int)= 0.00164081 Iteration 10 RMS(Cart)= 0.00000056 RMS(Int)= 0.00164123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018076 -1.091943 0.524198 2 7 0 0.151899 -0.090750 0.506030 3 7 0 1.548322 0.090750 0.861421 4 1 0 1.688930 1.091942 0.958635 5 1 0 -0.452937 0.284873 1.239079 6 1 0 1.729150 -0.284872 1.794423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015681 0.000000 3 N 1.991503 1.452323 0.000000 4 H 2.805701 1.991502 1.015681 0.000000 5 H 1.611142 1.021900 2.045812 2.305994 0.000000 6 H 2.306000 2.045815 1.021902 1.611141 2.322611 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.6176948 24.4880797 23.5574040 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2713779695 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.54D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001025 0.000593 -0.004028 Rot= 1.000000 -0.000039 -0.000000 0.000153 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909072953 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001407185 -0.000604474 -0.006024487 2 7 -0.002002635 -0.000130129 0.005885402 3 7 -0.001054528 0.000130003 0.006126402 4 1 0.001643998 0.000604521 -0.005964847 5 1 -0.000188662 0.000448051 -0.000059728 6 1 0.000194641 -0.000447971 0.000037257 ------------------------------------------------------------------- Cartesian Forces: Max 0.006126402 RMS 0.002935365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006703027 RMS 0.002304200 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 188 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45191 R2 -0.00019 0.27368 R3 0.00103 -0.00019 0.44240 R4 0.00639 -0.00019 0.00103 0.45192 R5 0.00102 -0.00020 -0.00313 0.00102 0.44239 A1 -0.00659 0.03905 -0.00179 -0.00660 -0.00179 A2 0.00398 -0.02912 0.01066 0.00398 0.01067 A3 0.01155 0.06053 0.01100 0.01156 0.01100 A4 -0.00659 0.03905 -0.00178 -0.00659 -0.00179 A5 0.01155 0.06053 0.01100 0.01156 0.01100 A6 0.00398 -0.02913 0.01067 0.00398 0.01067 D1 -0.01102 -0.03295 -0.00091 -0.01103 -0.00090 D2 -0.00024 -0.00157 0.00047 -0.00024 0.00047 D3 -0.00024 -0.00158 0.00047 -0.00024 0.00047 D4 0.01054 0.02980 0.00185 0.01054 0.00184 A1 A2 A3 A4 A5 A1 0.16523 A2 -0.01752 0.12761 A3 -0.01381 -0.03985 0.17049 A4 0.00523 -0.01752 -0.01381 0.16523 A5 -0.01382 -0.03986 0.01049 -0.01382 0.17049 A6 -0.01751 -0.03240 -0.03986 -0.01751 -0.03986 D1 0.00508 -0.00962 -0.01495 0.00508 -0.01495 D2 0.00382 -0.00306 0.00124 0.00382 0.00124 D3 0.00383 -0.00306 0.00123 0.00383 0.00123 D4 0.00256 0.00350 0.01742 0.00256 0.01742 A6 D1 D2 D3 D4 A6 0.12759 D1 -0.00962 0.02127 D2 -0.00306 -0.00041 0.00293 D3 -0.00306 -0.00041 0.00063 0.00293 D4 0.00350 -0.01978 0.00168 0.00167 0.02543 ITU= 0 Eigenvalues --- 0.02684 0.05752 0.12830 0.16000 0.16000 Eigenvalues --- 0.19313 0.35884 0.44017 0.44553 0.44553 Eigenvalues --- 0.462521000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.43201561D-05 EMin= 2.68379904D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00419419 RMS(Int)= 0.00001910 Iteration 2 RMS(Cart)= 0.00001609 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91936 0.00025 0.00000 0.00012 0.00012 1.91948 R2 2.74449 0.00084 0.00000 0.00108 0.00108 2.74558 R3 1.93111 0.00023 0.00000 0.00016 0.00016 1.93127 R4 1.91936 0.00025 0.00000 0.00012 0.00012 1.91948 R5 1.93111 0.00023 0.00000 0.00016 0.00016 1.93128 A1 1.85430 0.00134 0.00000 0.00246 0.00246 1.85676 A2 1.82394 0.00242 0.00000 0.00470 0.00468 1.82862 A3 1.92583 0.00110 0.00000 0.00163 0.00163 1.92746 A4 1.85430 0.00134 0.00000 0.00246 0.00246 1.85676 A5 1.92583 0.00110 0.00000 0.00163 0.00163 1.92746 A6 1.82394 0.00242 0.00000 0.00470 0.00468 1.82862 D1 -3.01942 -0.00670 0.00000 0.00000 -0.00000 -3.01942 D2 -1.05209 -0.00267 0.00000 0.00754 0.00754 -1.04455 D3 -1.05209 -0.00267 0.00000 0.00754 0.00754 -1.04455 D4 0.91525 0.00137 0.00000 0.01507 0.01508 0.93033 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.007243 0.001800 NO RMS Displacement 0.004199 0.001200 NO Predicted change in Energy=-7.072665D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018505 -1.093760 0.525322 2 7 0 0.151532 -0.092514 0.507210 3 7 0 1.548080 0.092513 0.862633 4 1 0 1.688770 1.093760 0.959827 5 1 0 -0.455572 0.288128 1.235902 6 1 0 1.732983 -0.288127 1.792892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015744 0.000000 3 N 1.993794 1.452896 0.000000 4 H 2.808706 1.993793 1.015744 0.000000 5 H 1.614177 1.021986 2.047490 2.307263 0.000000 6 H 2.307269 2.047494 1.021987 1.614176 2.330683 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.7003074 24.4672535 23.5145613 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2535549595 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.58D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000382 -0.002029 0.001507 Rot= 1.000000 0.000133 0.000000 -0.000524 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909079992 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001498729 -0.000356955 -0.005680720 2 7 -0.001528190 0.000503692 0.005670448 3 7 -0.001368474 -0.000503750 0.005710688 4 1 0.001399238 0.000356953 -0.005706625 5 1 0.000006974 -0.000002211 0.000005331 6 1 -0.000008276 0.000002272 0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.005710688 RMS 0.002776656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006242710 RMS 0.002123127 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 188 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.04D-06 DEPred=-7.07D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 8.4853D-01 6.0277D-02 Trust test= 9.95D-01 RLast= 2.01D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45192 R2 -0.00028 0.27303 R3 0.00105 -0.00020 0.44244 R4 0.00639 -0.00028 0.00105 0.45192 R5 0.00105 -0.00021 -0.00309 0.00105 0.44243 A1 -0.00657 0.03897 -0.00174 -0.00658 -0.00174 A2 0.00400 -0.02914 0.01070 0.00401 0.01070 A3 0.01160 0.06059 0.01105 0.01160 0.01105 A4 -0.00657 0.03896 -0.00174 -0.00658 -0.00174 A5 0.01160 0.06058 0.01105 0.01160 0.01105 A6 0.00400 -0.02914 0.01071 0.00401 0.01071 D1 -0.01107 -0.03293 -0.00100 -0.01108 -0.00099 D2 -0.00025 -0.00164 0.00046 -0.00025 0.00046 D3 -0.00026 -0.00164 0.00046 -0.00026 0.00046 D4 0.01056 0.02965 0.00192 0.01057 0.00191 A1 A2 A3 A4 A5 A1 0.16528 A2 -0.01747 0.12764 A3 -0.01374 -0.03980 0.17055 A4 0.00528 -0.01748 -0.01374 0.16527 A5 -0.01375 -0.03981 0.01056 -0.01375 0.17056 A6 -0.01747 -0.03237 -0.03981 -0.01747 -0.03981 D1 0.00499 -0.00970 -0.01506 0.00499 -0.01506 D2 0.00380 -0.00307 0.00123 0.00380 0.00123 D3 0.00381 -0.00307 0.00123 0.00381 0.00123 D4 0.00262 0.00356 0.01752 0.00262 0.01753 A6 D1 D2 D3 D4 A6 0.12763 D1 -0.00969 0.02144 D2 -0.00307 -0.00039 0.00293 D3 -0.00307 -0.00039 0.00063 0.00293 D4 0.00356 -0.01992 0.00165 0.00164 0.02551 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02693 0.05706 0.12827 0.16000 0.16000 Eigenvalues --- 0.19304 0.35856 0.44024 0.44553 0.44553 Eigenvalues --- 0.462561000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.69321580D-02 Quartic linear search produced a step of -0.00817. Iteration 1 RMS(Cart)= 0.00007476 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91948 -0.00000 -0.00000 0.00001 0.00001 1.91948 R2 2.74558 0.00000 -0.00001 0.00011 0.00010 2.74567 R3 1.93127 -0.00000 -0.00000 0.00000 0.00000 1.93128 R4 1.91948 -0.00000 -0.00000 0.00001 0.00001 1.91948 R5 1.93128 -0.00000 -0.00000 0.00000 0.00000 1.93128 A1 1.85676 0.00099 -0.00002 -0.00006 -0.00008 1.85668 A2 1.82862 0.00221 -0.00004 0.00003 -0.00001 1.82862 A3 1.92746 0.00089 -0.00001 -0.00008 -0.00010 1.92736 A4 1.85676 0.00099 -0.00002 -0.00006 -0.00008 1.85668 A5 1.92746 0.00089 -0.00001 -0.00008 -0.00010 1.92736 A6 1.82862 0.00221 -0.00004 0.00003 -0.00001 1.82861 D1 -3.01942 -0.00624 0.00000 0.00000 0.00000 -3.01942 D2 -1.04455 -0.00271 -0.00006 -0.00003 -0.00009 -1.04464 D3 -1.04455 -0.00271 -0.00006 -0.00003 -0.00009 -1.04464 D4 0.93033 0.00082 -0.00012 -0.00006 -0.00018 0.93014 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-7.678778D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0157 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.022 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0157 -DE/DX = 0.0 ! ! R5 R(3,6) 1.022 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.3844 -DE/DX = 0.001 ! ! A2 A(1,2,5) 104.7724 -DE/DX = 0.0022 ! ! A3 A(3,2,5) 110.4351 -DE/DX = 0.0009 ! ! A4 A(2,3,4) 106.3843 -DE/DX = 0.001 ! ! A5 A(2,3,6) 110.4353 -DE/DX = 0.0009 ! ! A6 A(4,3,6) 104.7722 -DE/DX = 0.0022 ! ! D1 D(1,2,3,4) -173.0001 -DE/DX = -0.0062 ! ! D2 D(1,2,3,6) -59.8483 -DE/DX = -0.0027 ! ! D3 D(5,2,3,4) -59.848 -DE/DX = -0.0027 ! ! D4 D(5,2,3,6) 53.3038 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293084 RMS(Int)= 0.00293542 Iteration 2 RMS(Cart)= 0.00001225 RMS(Int)= 0.00293540 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00293540 Iteration 1 RMS(Cart)= 0.00124243 RMS(Int)= 0.00124701 Iteration 2 RMS(Cart)= 0.00052761 RMS(Int)= 0.00139124 Iteration 3 RMS(Cart)= 0.00022433 RMS(Int)= 0.00152562 Iteration 4 RMS(Cart)= 0.00009543 RMS(Int)= 0.00159245 Iteration 5 RMS(Cart)= 0.00004061 RMS(Int)= 0.00162237 Iteration 6 RMS(Cart)= 0.00001728 RMS(Int)= 0.00163536 Iteration 7 RMS(Cart)= 0.00000735 RMS(Int)= 0.00164093 Iteration 8 RMS(Cart)= 0.00000313 RMS(Int)= 0.00164331 Iteration 9 RMS(Cart)= 0.00000133 RMS(Int)= 0.00164432 Iteration 10 RMS(Cart)= 0.00000057 RMS(Int)= 0.00164475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017826 -1.093080 0.530905 2 7 0 0.152261 -0.092034 0.503990 3 7 0 1.548980 0.092033 0.859456 4 1 0 1.685505 1.093080 0.964406 5 1 0 -0.452457 0.288561 1.234690 6 1 0 1.730827 -0.288560 1.790339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015750 0.000000 3 N 1.991813 1.452949 0.000000 4 H 2.805094 1.991811 1.015750 0.000000 5 H 1.610326 1.021987 2.045769 2.300257 0.000000 6 H 2.300264 2.045773 1.021989 1.610325 2.325627 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.5212551 24.4867498 23.5375770 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2632984498 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.52D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001026 0.000568 -0.004029 Rot= 1.000000 -0.000037 -0.000000 0.000147 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908881838 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001440877 -0.000666441 -0.006127789 2 7 -0.002039076 -0.000050210 0.005993614 3 7 -0.001074231 0.000050097 0.006238824 4 1 0.001663774 0.000666470 -0.006071680 5 1 -0.000187971 0.000450420 -0.000065133 6 1 0.000196627 -0.000450336 0.000032165 ------------------------------------------------------------------- Cartesian Forces: Max 0.006238824 RMS 0.002988829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006820081 RMS 0.002344798 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 189 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45192 R2 -0.00028 0.27303 R3 0.00105 -0.00020 0.44244 R4 0.00639 -0.00028 0.00105 0.45192 R5 0.00105 -0.00021 -0.00309 0.00105 0.44243 A1 -0.00657 0.03897 -0.00174 -0.00658 -0.00174 A2 0.00400 -0.02914 0.01070 0.00401 0.01070 A3 0.01160 0.06059 0.01105 0.01160 0.01105 A4 -0.00657 0.03896 -0.00174 -0.00658 -0.00174 A5 0.01160 0.06058 0.01105 0.01160 0.01105 A6 0.00400 -0.02914 0.01071 0.00401 0.01071 D1 -0.01107 -0.03293 -0.00100 -0.01108 -0.00099 D2 -0.00025 -0.00164 0.00046 -0.00025 0.00046 D3 -0.00026 -0.00164 0.00046 -0.00026 0.00046 D4 0.01056 0.02965 0.00192 0.01057 0.00191 A1 A2 A3 A4 A5 A1 0.16528 A2 -0.01747 0.12764 A3 -0.01374 -0.03980 0.17055 A4 0.00528 -0.01748 -0.01374 0.16527 A5 -0.01375 -0.03981 0.01056 -0.01375 0.17056 A6 -0.01747 -0.03237 -0.03981 -0.01747 -0.03981 D1 0.00499 -0.00970 -0.01506 0.00499 -0.01506 D2 0.00380 -0.00307 0.00123 0.00380 0.00123 D3 0.00381 -0.00307 0.00123 0.00381 0.00123 D4 0.00262 0.00356 0.01752 0.00262 0.01753 A6 D1 D2 D3 D4 A6 0.12763 D1 -0.00969 0.02144 D2 -0.00307 -0.00039 0.00293 D3 -0.00307 -0.00039 0.00063 0.00293 D4 0.00356 -0.01992 0.00165 0.00164 0.02551 ITU= 0 Eigenvalues --- 0.02700 0.05767 0.12809 0.16000 0.16000 Eigenvalues --- 0.19304 0.35846 0.44024 0.44553 0.44553 Eigenvalues --- 0.462561000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.45058770D-05 EMin= 2.70042346D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00421857 RMS(Int)= 0.00001931 Iteration 2 RMS(Cart)= 0.00001621 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000524 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91949 0.00025 0.00000 0.00012 0.00012 1.91961 R2 2.74568 0.00084 0.00000 0.00109 0.00109 2.74677 R3 1.93128 0.00023 0.00000 0.00015 0.00015 1.93143 R4 1.91949 0.00025 0.00000 0.00012 0.00012 1.91961 R5 1.93128 0.00023 0.00000 0.00015 0.00015 1.93143 A1 1.85390 0.00136 0.00000 0.00248 0.00248 1.85638 A2 1.82243 0.00246 0.00000 0.00473 0.00472 1.82715 A3 1.92486 0.00111 0.00000 0.00164 0.00163 1.92649 A4 1.85390 0.00136 0.00000 0.00248 0.00248 1.85638 A5 1.92486 0.00111 0.00000 0.00164 0.00163 1.92649 A6 1.82243 0.00246 0.00000 0.00473 0.00472 1.82715 D1 -3.00197 -0.00682 0.00000 0.00000 -0.00000 -3.00197 D2 -1.03706 -0.00272 0.00000 0.00757 0.00757 -1.02948 D3 -1.03705 -0.00272 0.00000 0.00757 0.00757 -1.02948 D4 0.92786 0.00138 0.00000 0.01514 0.01515 0.94301 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.007304 0.001800 NO RMS Displacement 0.004223 0.001200 NO Predicted change in Energy=-7.163183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018276 -1.094898 0.532039 2 7 0 0.151890 -0.093800 0.505191 3 7 0 1.548731 0.093800 0.860689 4 1 0 1.685357 1.094898 0.965617 5 1 0 -0.455106 0.291814 1.231471 6 1 0 1.734692 -0.291813 1.788778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015812 0.000000 3 N 1.994122 1.453526 0.000000 4 H 2.808124 1.994121 1.015812 0.000000 5 H 1.613380 1.022069 2.047450 2.301566 0.000000 6 H 2.301572 2.047454 1.022070 1.613380 2.333758 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.6050518 24.4658443 23.4944423 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2453983183 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.56D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000389 -0.002031 0.001533 Rot= 1.000000 0.000134 0.000000 -0.000525 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908888969 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001532795 -0.000415293 -0.005780899 2 7 -0.001565532 0.000584560 0.005769773 3 7 -0.001383163 -0.000584622 0.005815769 4 1 0.001417210 0.000415293 -0.005810911 5 1 0.000007090 -0.000002100 0.000005405 6 1 -0.000008400 0.000002161 0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.005815769 RMS 0.002828913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006354298 RMS 0.002161982 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 189 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.13D-06 DEPred=-7.16D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 8.4853D-01 6.0568D-02 Trust test= 9.96D-01 RLast= 2.02D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45192 R2 -0.00037 0.27240 R3 0.00108 -0.00021 0.44248 R4 0.00640 -0.00037 0.00108 0.45192 R5 0.00108 -0.00022 -0.00305 0.00107 0.44247 A1 -0.00655 0.03889 -0.00169 -0.00656 -0.00169 A2 0.00402 -0.02915 0.01074 0.00403 0.01074 A3 0.01164 0.06064 0.01111 0.01164 0.01111 A4 -0.00655 0.03888 -0.00169 -0.00656 -0.00169 A5 0.01164 0.06064 0.01111 0.01164 0.01111 A6 0.00402 -0.02915 0.01075 0.00403 0.01075 D1 -0.01113 -0.03291 -0.00108 -0.01113 -0.00108 D2 -0.00027 -0.00170 0.00045 -0.00027 0.00045 D3 -0.00027 -0.00171 0.00045 -0.00027 0.00045 D4 0.01059 0.02950 0.00198 0.01059 0.00198 A1 A2 A3 A4 A5 A1 0.16532 A2 -0.01743 0.12768 A3 -0.01367 -0.03975 0.17062 A4 0.00532 -0.01743 -0.01367 0.16532 A5 -0.01368 -0.03975 0.01062 -0.01368 0.17063 A6 -0.01743 -0.03233 -0.03976 -0.01743 -0.03976 D1 0.00489 -0.00978 -0.01517 0.00489 -0.01518 D2 0.00378 -0.00308 0.00123 0.00378 0.00123 D3 0.00379 -0.00308 0.00122 0.00379 0.00122 D4 0.00268 0.00362 0.01762 0.00268 0.01763 A6 D1 D2 D3 D4 A6 0.12766 D1 -0.00977 0.02162 D2 -0.00308 -0.00037 0.00292 D3 -0.00308 -0.00037 0.00062 0.00292 D4 0.00362 -0.02006 0.00162 0.00161 0.02559 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02709 0.05721 0.12806 0.16000 0.16000 Eigenvalues --- 0.19295 0.35818 0.44031 0.44553 0.44553 Eigenvalues --- 0.462601000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.70899646D-02 Quartic linear search produced a step of -0.00799. Iteration 1 RMS(Cart)= 0.00007478 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91961 -0.00000 -0.00000 0.00001 0.00001 1.91961 R2 2.74677 0.00000 -0.00001 0.00011 0.00010 2.74687 R3 1.93143 -0.00000 -0.00000 0.00000 0.00000 1.93143 R4 1.91961 -0.00000 -0.00000 0.00001 0.00001 1.91961 R5 1.93143 -0.00000 -0.00000 0.00000 0.00000 1.93144 A1 1.85638 0.00101 -0.00002 -0.00006 -0.00008 1.85630 A2 1.82715 0.00225 -0.00004 0.00003 -0.00000 1.82715 A3 1.92649 0.00090 -0.00001 -0.00008 -0.00010 1.92639 A4 1.85638 0.00101 -0.00002 -0.00006 -0.00008 1.85630 A5 1.92649 0.00090 -0.00001 -0.00008 -0.00010 1.92639 A6 1.82715 0.00225 -0.00004 0.00003 -0.00000 1.82714 D1 -3.00197 -0.00635 0.00000 0.00000 0.00000 -3.00197 D2 -1.02948 -0.00276 -0.00006 -0.00003 -0.00009 -1.02957 D3 -1.02948 -0.00276 -0.00006 -0.00003 -0.00009 -1.02957 D4 0.94301 0.00083 -0.00012 -0.00006 -0.00018 0.94283 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-7.954399D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0158 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4535 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0221 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0158 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0221 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.3626 -DE/DX = 0.001 ! ! A2 A(1,2,5) 104.688 -DE/DX = 0.0023 ! ! A3 A(3,2,5) 110.3796 -DE/DX = 0.0009 ! ! A4 A(2,3,4) 106.3625 -DE/DX = 0.001 ! ! A5 A(2,3,6) 110.3798 -DE/DX = 0.0009 ! ! A6 A(4,3,6) 104.6878 -DE/DX = 0.0023 ! ! D1 D(1,2,3,4) -172.0001 -DE/DX = -0.0064 ! ! D2 D(1,2,3,6) -58.985 -DE/DX = -0.0028 ! ! D3 D(5,2,3,4) -58.9848 -DE/DX = -0.0028 ! ! D4 D(5,2,3,6) 54.0303 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293127 RMS(Int)= 0.00293708 Iteration 2 RMS(Cart)= 0.00001227 RMS(Int)= 0.00293706 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00293706 Iteration 1 RMS(Cart)= 0.00124401 RMS(Int)= 0.00124911 Iteration 2 RMS(Cart)= 0.00052887 RMS(Int)= 0.00139363 Iteration 3 RMS(Cart)= 0.00022512 RMS(Int)= 0.00152843 Iteration 4 RMS(Cart)= 0.00009587 RMS(Int)= 0.00159556 Iteration 5 RMS(Cart)= 0.00004084 RMS(Int)= 0.00162565 Iteration 6 RMS(Cart)= 0.00001740 RMS(Int)= 0.00163873 Iteration 7 RMS(Cart)= 0.00000741 RMS(Int)= 0.00164434 Iteration 8 RMS(Cart)= 0.00000316 RMS(Int)= 0.00164674 Iteration 9 RMS(Cart)= 0.00000135 RMS(Int)= 0.00164776 Iteration 10 RMS(Cart)= 0.00000057 RMS(Int)= 0.00164820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017579 -1.094164 0.537629 2 7 0 0.152620 -0.093341 0.501971 3 7 0 1.549629 0.093340 0.857511 4 1 0 1.682074 1.094164 0.970195 5 1 0 -0.451999 0.292232 1.230255 6 1 0 1.732544 -0.292232 1.786224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015818 0.000000 3 N 1.992143 1.453579 0.000000 4 H 2.804409 1.992142 1.015818 0.000000 5 H 1.609517 1.022070 2.045729 2.294556 0.000000 6 H 2.294563 2.045733 1.022072 1.609516 2.328718 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.4267722 24.4850159 23.5177012 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2551500842 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.50D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001026 0.000543 -0.004030 Rot= 1.000000 -0.000036 -0.000000 0.000140 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908687243 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001473907 -0.000729973 -0.006226693 2 7 -0.002074956 0.000031969 0.006097472 3 7 -0.001092345 -0.000032064 0.006347145 4 1 0.001682027 0.000729985 -0.006174322 5 1 -0.000187296 0.000452686 -0.000070613 6 1 0.000198664 -0.000452603 0.000027011 ------------------------------------------------------------------- Cartesian Forces: Max 0.006347145 RMS 0.003040627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006933006 RMS 0.002384023 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 190 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45192 R2 -0.00037 0.27240 R3 0.00108 -0.00021 0.44248 R4 0.00640 -0.00037 0.00108 0.45192 R5 0.00108 -0.00022 -0.00305 0.00107 0.44247 A1 -0.00655 0.03889 -0.00169 -0.00656 -0.00169 A2 0.00402 -0.02915 0.01074 0.00403 0.01074 A3 0.01164 0.06064 0.01111 0.01164 0.01111 A4 -0.00655 0.03888 -0.00169 -0.00656 -0.00169 A5 0.01164 0.06064 0.01111 0.01164 0.01111 A6 0.00402 -0.02915 0.01075 0.00403 0.01075 D1 -0.01113 -0.03291 -0.00108 -0.01113 -0.00108 D2 -0.00027 -0.00170 0.00045 -0.00027 0.00045 D3 -0.00027 -0.00171 0.00045 -0.00027 0.00045 D4 0.01059 0.02950 0.00198 0.01059 0.00198 A1 A2 A3 A4 A5 A1 0.16532 A2 -0.01743 0.12768 A3 -0.01367 -0.03975 0.17062 A4 0.00532 -0.01743 -0.01367 0.16532 A5 -0.01368 -0.03975 0.01062 -0.01368 0.17063 A6 -0.01743 -0.03233 -0.03976 -0.01743 -0.03976 D1 0.00489 -0.00978 -0.01517 0.00489 -0.01518 D2 0.00378 -0.00308 0.00123 0.00378 0.00123 D3 0.00379 -0.00308 0.00122 0.00379 0.00122 D4 0.00268 0.00362 0.01762 0.00268 0.01763 A6 D1 D2 D3 D4 A6 0.12766 D1 -0.00977 0.02162 D2 -0.00308 -0.00037 0.00292 D3 -0.00308 -0.00037 0.00062 0.00292 D4 0.00362 -0.02006 0.00162 0.00161 0.02559 ITU= 0 Eigenvalues --- 0.02716 0.05782 0.12788 0.16000 0.16000 Eigenvalues --- 0.19295 0.35808 0.44032 0.44553 0.44553 Eigenvalues --- 0.462611000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.46952063D-05 EMin= 2.71627024D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00424406 RMS(Int)= 0.00001952 Iteration 2 RMS(Cart)= 0.00001635 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000528 Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91962 0.00025 0.00000 0.00012 0.00012 1.91973 R2 2.74687 0.00084 0.00000 0.00110 0.00110 2.74797 R3 1.93143 0.00023 0.00000 0.00015 0.00015 1.93158 R4 1.91962 0.00025 0.00000 0.00012 0.00012 1.91973 R5 1.93144 0.00023 0.00000 0.00015 0.00015 1.93158 A1 1.85352 0.00138 0.00000 0.00250 0.00250 1.85602 A2 1.82095 0.00251 0.00000 0.00476 0.00475 1.82570 A3 1.92389 0.00113 0.00000 0.00164 0.00163 1.92552 A4 1.85352 0.00138 0.00000 0.00250 0.00250 1.85602 A5 1.92389 0.00113 0.00000 0.00164 0.00163 1.92553 A6 1.82094 0.00251 0.00000 0.00476 0.00475 1.82570 D1 -2.98451 -0.00693 0.00000 0.00000 -0.00000 -2.98451 D2 -1.02198 -0.00277 0.00000 0.00761 0.00761 -1.01437 D3 -1.02198 -0.00277 0.00000 0.00761 0.00761 -1.01437 D4 0.94056 0.00140 0.00000 0.01521 0.01522 0.95578 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.007367 0.001800 NO RMS Displacement 0.004249 0.001200 NO Predicted change in Energy=-7.255494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018051 -1.095982 0.538775 2 7 0 0.152245 -0.095111 0.503194 3 7 0 1.549374 0.095110 0.858765 4 1 0 1.681940 1.095982 0.971426 5 1 0 -0.454662 0.295483 1.226993 6 1 0 1.736443 -0.295482 1.784633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015879 0.000000 3 N 1.994471 1.454161 0.000000 4 H 2.807466 1.994470 1.015879 0.000000 5 H 1.612591 1.022147 2.047414 2.295905 0.000000 6 H 2.295912 2.047417 1.022149 1.612591 2.336908 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.5118244 24.4640368 23.4742751 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2371760784 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.53D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000396 -0.002033 0.001560 Rot= 1.000000 0.000134 0.000000 -0.000525 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908694468 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001566160 -0.000475151 -0.005876607 2 7 -0.001602312 0.000667467 0.005864587 3 7 -0.001396187 -0.000667529 0.005916619 4 1 0.001433656 0.000475155 -0.005910925 5 1 0.000007204 -0.000001989 0.000005478 6 1 -0.000008521 0.000002046 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.005916619 RMS 0.002879439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006461632 RMS 0.002199402 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 190 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.22D-06 DEPred=-7.26D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 8.4853D-01 6.0873D-02 Trust test= 9.96D-01 RLast= 2.03D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45192 R2 -0.00046 0.27178 R3 0.00110 -0.00022 0.44253 R4 0.00640 -0.00046 0.00110 0.45193 R5 0.00110 -0.00022 -0.00300 0.00110 0.44252 A1 -0.00654 0.03881 -0.00164 -0.00654 -0.00164 A2 0.00405 -0.02916 0.01078 0.00405 0.01078 A3 0.01168 0.06069 0.01116 0.01168 0.01117 A4 -0.00653 0.03880 -0.00164 -0.00654 -0.00164 A5 0.01168 0.06069 0.01116 0.01168 0.01117 A6 0.00405 -0.02916 0.01079 0.00405 0.01079 D1 -0.01118 -0.03290 -0.00117 -0.01118 -0.00117 D2 -0.00029 -0.00178 0.00044 -0.00029 0.00044 D3 -0.00029 -0.00178 0.00044 -0.00029 0.00044 D4 0.01061 0.02934 0.00205 0.01061 0.00205 A1 A2 A3 A4 A5 A1 0.16537 A2 -0.01739 0.12771 A3 -0.01360 -0.03970 0.17068 A4 0.00536 -0.01739 -0.01361 0.16536 A5 -0.01361 -0.03970 0.01069 -0.01361 0.17069 A6 -0.01738 -0.03229 -0.03970 -0.01738 -0.03971 D1 0.00479 -0.00986 -0.01529 0.00480 -0.01529 D2 0.00376 -0.00309 0.00122 0.00376 0.00122 D3 0.00377 -0.00309 0.00122 0.00377 0.00122 D4 0.00274 0.00368 0.01772 0.00274 0.01773 A6 D1 D2 D3 D4 A6 0.12770 D1 -0.00986 0.02180 D2 -0.00309 -0.00035 0.00292 D3 -0.00309 -0.00035 0.00062 0.00292 D4 0.00368 -0.02019 0.00158 0.00158 0.02566 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02724 0.05736 0.12786 0.16000 0.16000 Eigenvalues --- 0.19286 0.35782 0.44038 0.44553 0.44553 Eigenvalues --- 0.462641000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.72397848D-02 Quartic linear search produced a step of -0.00780. Iteration 1 RMS(Cart)= 0.00007479 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91973 -0.00000 -0.00000 0.00001 0.00001 1.91974 R2 2.74797 0.00000 -0.00001 0.00011 0.00010 2.74807 R3 1.93158 -0.00000 -0.00000 0.00000 0.00000 1.93158 R4 1.91973 -0.00000 -0.00000 0.00001 0.00001 1.91974 R5 1.93158 -0.00000 -0.00000 0.00000 0.00000 1.93158 A1 1.85602 0.00102 -0.00002 -0.00006 -0.00008 1.85595 A2 1.82570 0.00229 -0.00004 0.00003 -0.00000 1.82570 A3 1.92552 0.00092 -0.00001 -0.00008 -0.00010 1.92543 A4 1.85602 0.00102 -0.00002 -0.00006 -0.00008 1.85594 A5 1.92553 0.00092 -0.00001 -0.00008 -0.00010 1.92543 A6 1.82570 0.00229 -0.00004 0.00003 -0.00000 1.82569 D1 -2.98451 -0.00646 0.00000 0.00000 0.00000 -2.98451 D2 -1.01437 -0.00281 -0.00006 -0.00003 -0.00009 -1.01446 D3 -1.01437 -0.00281 -0.00006 -0.00003 -0.00009 -1.01446 D4 0.95578 0.00084 -0.00012 -0.00006 -0.00018 0.95560 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000171 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-8.233541D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0159 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4542 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0221 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0159 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0221 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.3422 -DE/DX = 0.001 ! ! A2 A(1,2,5) 104.6048 -DE/DX = 0.0023 ! ! A3 A(3,2,5) 110.3243 -DE/DX = 0.0009 ! ! A4 A(2,3,4) 106.3421 -DE/DX = 0.001 ! ! A5 A(2,3,6) 110.3245 -DE/DX = 0.0009 ! ! A6 A(4,3,6) 104.6046 -DE/DX = 0.0023 ! ! D1 D(1,2,3,4) -171.0001 -DE/DX = -0.0065 ! ! D2 D(1,2,3,6) -58.1192 -DE/DX = -0.0028 ! ! D3 D(5,2,3,4) -58.119 -DE/DX = -0.0028 ! ! D4 D(5,2,3,6) 54.7619 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293170 RMS(Int)= 0.00293871 Iteration 2 RMS(Cart)= 0.00001228 RMS(Int)= 0.00293869 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00293869 Iteration 1 RMS(Cart)= 0.00124556 RMS(Int)= 0.00125117 Iteration 2 RMS(Cart)= 0.00053011 RMS(Int)= 0.00139596 Iteration 3 RMS(Cart)= 0.00022589 RMS(Int)= 0.00153118 Iteration 4 RMS(Cart)= 0.00009631 RMS(Int)= 0.00159860 Iteration 5 RMS(Cart)= 0.00004107 RMS(Int)= 0.00162886 Iteration 6 RMS(Cart)= 0.00001751 RMS(Int)= 0.00164202 Iteration 7 RMS(Cart)= 0.00000747 RMS(Int)= 0.00164768 Iteration 8 RMS(Cart)= 0.00000319 RMS(Int)= 0.00165010 Iteration 9 RMS(Cart)= 0.00000136 RMS(Int)= 0.00165113 Iteration 10 RMS(Cart)= 0.00000058 RMS(Int)= 0.00165157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017338 -1.095194 0.544372 2 7 0 0.152977 -0.094672 0.499974 3 7 0 1.550270 0.094672 0.855587 4 1 0 1.678638 1.095194 0.976001 5 1 0 -0.451563 0.295887 1.225773 6 1 0 1.734304 -0.295886 1.782079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015885 0.000000 3 N 1.992494 1.454215 0.000000 4 H 2.803648 1.992493 1.015885 0.000000 5 H 1.608715 1.022149 2.045693 2.288894 0.000000 6 H 2.288900 2.045697 1.022150 1.608715 2.331884 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.3343123 24.4828834 23.4977760 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2469359135 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.48D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001026 0.000519 -0.004030 Rot= 1.000000 -0.000034 -0.000000 0.000134 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908489297 A.U. after 8 cycles NFock= 8 Conv=0.61D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001506240 -0.000794949 -0.006321059 2 7 -0.002110246 0.000116254 0.006196832 3 7 -0.001108828 -0.000116326 0.006451234 4 1 0.001698720 0.000794947 -0.006272634 5 1 -0.000186637 0.000454845 -0.000076170 6 1 0.000200751 -0.000454771 0.000021797 ------------------------------------------------------------------- Cartesian Forces: Max 0.006451234 RMS 0.003090703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007041678 RMS 0.002421828 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 191 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45192 R2 -0.00046 0.27178 R3 0.00110 -0.00022 0.44253 R4 0.00640 -0.00046 0.00110 0.45193 R5 0.00110 -0.00022 -0.00300 0.00110 0.44252 A1 -0.00654 0.03881 -0.00164 -0.00654 -0.00164 A2 0.00405 -0.02916 0.01078 0.00405 0.01078 A3 0.01168 0.06069 0.01116 0.01168 0.01117 A4 -0.00653 0.03880 -0.00164 -0.00654 -0.00164 A5 0.01168 0.06069 0.01116 0.01168 0.01117 A6 0.00405 -0.02916 0.01079 0.00405 0.01079 D1 -0.01118 -0.03290 -0.00117 -0.01118 -0.00117 D2 -0.00029 -0.00178 0.00044 -0.00029 0.00044 D3 -0.00029 -0.00178 0.00044 -0.00029 0.00044 D4 0.01061 0.02934 0.00205 0.01061 0.00205 A1 A2 A3 A4 A5 A1 0.16537 A2 -0.01739 0.12771 A3 -0.01360 -0.03970 0.17068 A4 0.00536 -0.01739 -0.01361 0.16536 A5 -0.01361 -0.03970 0.01069 -0.01361 0.17069 A6 -0.01738 -0.03229 -0.03970 -0.01738 -0.03971 D1 0.00479 -0.00986 -0.01529 0.00480 -0.01529 D2 0.00376 -0.00309 0.00122 0.00376 0.00122 D3 0.00377 -0.00309 0.00122 0.00377 0.00122 D4 0.00274 0.00368 0.01772 0.00274 0.01773 A6 D1 D2 D3 D4 A6 0.12770 D1 -0.00986 0.02180 D2 -0.00309 -0.00035 0.00292 D3 -0.00309 -0.00035 0.00062 0.00292 D4 0.00368 -0.02019 0.00158 0.00158 0.02566 ITU= 0 Eigenvalues --- 0.02731 0.05797 0.12768 0.16000 0.16000 Eigenvalues --- 0.19286 0.35771 0.44039 0.44553 0.44553 Eigenvalues --- 0.462651000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.48882429D-05 EMin= 2.73131775D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00427067 RMS(Int)= 0.00001974 Iteration 2 RMS(Cart)= 0.00001649 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91974 0.00025 0.00000 0.00011 0.00011 1.91986 R2 2.74807 0.00084 0.00000 0.00111 0.00111 2.74918 R3 1.93158 0.00023 0.00000 0.00014 0.00014 1.93172 R4 1.91975 0.00025 0.00000 0.00011 0.00011 1.91986 R5 1.93158 0.00023 0.00000 0.00014 0.00014 1.93172 A1 1.85317 0.00140 0.00000 0.00253 0.00252 1.85569 A2 1.81948 0.00256 0.00000 0.00480 0.00479 1.82427 A3 1.92293 0.00114 0.00000 0.00164 0.00164 1.92456 A4 1.85317 0.00140 0.00000 0.00253 0.00252 1.85569 A5 1.92293 0.00114 0.00000 0.00164 0.00164 1.92457 A6 1.81948 0.00256 0.00000 0.00480 0.00479 1.82426 D1 -2.96706 -0.00704 0.00000 0.00000 -0.00000 -2.96706 D2 -1.00686 -0.00282 0.00000 0.00764 0.00765 -0.99922 D3 -1.00686 -0.00282 0.00000 0.00764 0.00765 -0.99921 D4 0.95334 0.00141 0.00000 0.01529 0.01529 0.96863 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.007432 0.001800 NO RMS Displacement 0.004275 0.001200 NO Predicted change in Energy=-7.349646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017831 -1.097014 0.545529 2 7 0 0.152597 -0.096446 0.501219 3 7 0 1.550008 0.096445 0.856862 4 1 0 1.678518 1.097014 0.977253 5 1 0 -0.454241 0.299135 1.222467 6 1 0 1.738237 -0.299134 1.780456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015945 0.000000 3 N 1.994841 1.454801 0.000000 4 H 2.806731 1.994840 1.015946 0.000000 5 H 1.611810 1.022221 2.047381 2.290285 0.000000 6 H 2.290291 2.047384 1.022223 1.611810 2.340136 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.4206903 24.4618361 23.4540586 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2288911506 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.51D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000403 -0.002036 0.001588 Rot= 1.000000 0.000134 -0.000000 -0.000526 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908496618 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001598785 -0.000536408 -0.005967703 2 7 -0.001638481 0.000752248 0.005954750 3 7 -0.001407523 -0.000752305 0.006013093 4 1 0.001448543 0.000536416 -0.006006522 5 1 0.000007314 -0.000001877 0.000005549 6 1 -0.000008638 0.000001925 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.006013093 RMS 0.002928175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006564589 RMS 0.002235340 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 191 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.32D-06 DEPred=-7.35D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 8.4853D-01 6.1192D-02 Trust test= 9.96D-01 RLast= 2.04D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45193 R2 -0.00055 0.27118 R3 0.00113 -0.00022 0.44257 R4 0.00640 -0.00054 0.00113 0.45193 R5 0.00113 -0.00022 -0.00296 0.00113 0.44256 A1 -0.00652 0.03873 -0.00159 -0.00652 -0.00160 A2 0.00407 -0.02917 0.01082 0.00407 0.01082 A3 0.01172 0.06074 0.01122 0.01172 0.01122 A4 -0.00652 0.03872 -0.00159 -0.00652 -0.00159 A5 0.01172 0.06074 0.01122 0.01172 0.01122 A6 0.00407 -0.02917 0.01083 0.00407 0.01083 D1 -0.01123 -0.03289 -0.00126 -0.01123 -0.00126 D2 -0.00030 -0.00185 0.00043 -0.00030 0.00043 D3 -0.00030 -0.00185 0.00043 -0.00030 0.00043 D4 0.01062 0.02919 0.00212 0.01062 0.00211 A1 A2 A3 A4 A5 A1 0.16541 A2 -0.01735 0.12775 A3 -0.01354 -0.03965 0.17075 A4 0.00541 -0.01735 -0.01354 0.16541 A5 -0.01354 -0.03965 0.01075 -0.01354 0.17076 A6 -0.01734 -0.03226 -0.03965 -0.01734 -0.03966 D1 0.00470 -0.00994 -0.01540 0.00470 -0.01540 D2 0.00374 -0.00310 0.00121 0.00374 0.00121 D3 0.00375 -0.00310 0.00121 0.00375 0.00121 D4 0.00279 0.00374 0.01782 0.00279 0.01782 A6 D1 D2 D3 D4 A6 0.12774 D1 -0.00994 0.02198 D2 -0.00310 -0.00032 0.00291 D3 -0.00310 -0.00032 0.00061 0.00291 D4 0.00374 -0.02033 0.00155 0.00155 0.02572 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02738 0.05751 0.12767 0.16000 0.16000 Eigenvalues --- 0.19277 0.35746 0.44045 0.44553 0.44553 Eigenvalues --- 0.462691000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.73812742D-02 Quartic linear search produced a step of -0.00760. Iteration 1 RMS(Cart)= 0.00007477 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91986 -0.00000 -0.00000 0.00001 0.00001 1.91986 R2 2.74918 0.00000 -0.00001 0.00011 0.00010 2.74928 R3 1.93172 -0.00000 -0.00000 0.00000 0.00000 1.93172 R4 1.91986 -0.00000 -0.00000 0.00001 0.00001 1.91987 R5 1.93172 -0.00000 -0.00000 0.00000 0.00000 1.93172 A1 1.85569 0.00104 -0.00002 -0.00006 -0.00008 1.85561 A2 1.82427 0.00234 -0.00004 0.00004 -0.00000 1.82427 A3 1.92456 0.00093 -0.00001 -0.00009 -0.00010 1.92447 A4 1.85569 0.00104 -0.00002 -0.00006 -0.00008 1.85561 A5 1.92457 0.00093 -0.00001 -0.00009 -0.00010 1.92447 A6 1.82426 0.00234 -0.00004 0.00004 -0.00000 1.82426 D1 -2.96706 -0.00656 0.00000 0.00000 0.00000 -2.96706 D2 -0.99922 -0.00286 -0.00006 -0.00003 -0.00009 -0.99930 D3 -0.99921 -0.00286 -0.00006 -0.00003 -0.00009 -0.99930 D4 0.96863 0.00085 -0.00012 -0.00006 -0.00017 0.96846 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000171 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-8.517639D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0159 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4548 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0222 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0159 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0222 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.3232 -DE/DX = 0.001 ! ! A2 A(1,2,5) 104.5228 -DE/DX = 0.0023 ! ! A3 A(3,2,5) 110.2694 -DE/DX = 0.0009 ! ! A4 A(2,3,4) 106.3231 -DE/DX = 0.001 ! ! A5 A(2,3,6) 110.2696 -DE/DX = 0.0009 ! ! A6 A(4,3,6) 104.5226 -DE/DX = 0.0023 ! ! D1 D(1,2,3,4) -170.0001 -DE/DX = -0.0066 ! ! D2 D(1,2,3,6) -57.2508 -DE/DX = -0.0029 ! ! D3 D(5,2,3,4) -57.2507 -DE/DX = -0.0029 ! ! D4 D(5,2,3,6) 55.4986 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293213 RMS(Int)= 0.00294029 Iteration 2 RMS(Cart)= 0.00001229 RMS(Int)= 0.00294027 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00294027 Iteration 1 RMS(Cart)= 0.00124707 RMS(Int)= 0.00125317 Iteration 2 RMS(Cart)= 0.00053132 RMS(Int)= 0.00139823 Iteration 3 RMS(Cart)= 0.00022664 RMS(Int)= 0.00153387 Iteration 4 RMS(Cart)= 0.00009673 RMS(Int)= 0.00160157 Iteration 5 RMS(Cart)= 0.00004129 RMS(Int)= 0.00163199 Iteration 6 RMS(Cart)= 0.00001763 RMS(Int)= 0.00164524 Iteration 7 RMS(Cart)= 0.00000753 RMS(Int)= 0.00165094 Iteration 8 RMS(Cart)= 0.00000321 RMS(Int)= 0.00165338 Iteration 9 RMS(Cart)= 0.00000137 RMS(Int)= 0.00165443 Iteration 10 RMS(Cart)= 0.00000059 RMS(Int)= 0.00165487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017101 -1.096172 0.551132 2 7 0 0.153331 -0.096028 0.498000 3 7 0 1.550903 0.096028 0.853683 4 1 0 1.675199 1.096172 0.981826 5 1 0 -0.451150 0.299524 1.221243 6 1 0 1.736107 -0.299523 1.777903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.015952 0.000000 3 N 1.992866 1.454855 0.000000 4 H 2.802811 1.992865 1.015952 0.000000 5 H 1.607922 1.022223 2.045660 2.283271 0.000000 6 H 2.283277 2.045664 1.022224 1.607922 2.335128 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.2439408 24.4803581 23.4778007 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2386592098 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.45D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001026 0.000494 -0.004030 Rot= 1.000000 -0.000032 -0.000000 0.000128 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908288134 A.U. after 8 cycles NFock= 8 Conv=0.57D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001537839 -0.000861247 -0.006410742 2 7 -0.002144894 0.000202478 0.006291548 3 7 -0.001123659 -0.000202524 0.006550941 4 1 0.001713821 0.000861234 -0.006366474 5 1 -0.000185997 0.000456902 -0.000081800 6 1 0.000202889 -0.000456843 0.000016527 ------------------------------------------------------------------- Cartesian Forces: Max 0.006550941 RMS 0.003138993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007145973 RMS 0.002458167 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 192 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45193 R2 -0.00055 0.27118 R3 0.00113 -0.00022 0.44257 R4 0.00640 -0.00054 0.00113 0.45193 R5 0.00113 -0.00022 -0.00296 0.00113 0.44256 A1 -0.00652 0.03873 -0.00159 -0.00652 -0.00160 A2 0.00407 -0.02917 0.01082 0.00407 0.01082 A3 0.01172 0.06074 0.01122 0.01172 0.01122 A4 -0.00652 0.03872 -0.00159 -0.00652 -0.00159 A5 0.01172 0.06074 0.01122 0.01172 0.01122 A6 0.00407 -0.02917 0.01083 0.00407 0.01083 D1 -0.01123 -0.03289 -0.00126 -0.01123 -0.00126 D2 -0.00030 -0.00185 0.00043 -0.00030 0.00043 D3 -0.00030 -0.00185 0.00043 -0.00030 0.00043 D4 0.01062 0.02919 0.00212 0.01062 0.00211 A1 A2 A3 A4 A5 A1 0.16541 A2 -0.01735 0.12775 A3 -0.01354 -0.03965 0.17075 A4 0.00541 -0.01735 -0.01354 0.16541 A5 -0.01354 -0.03965 0.01075 -0.01354 0.17076 A6 -0.01734 -0.03226 -0.03965 -0.01734 -0.03966 D1 0.00470 -0.00994 -0.01540 0.00470 -0.01540 D2 0.00374 -0.00310 0.00121 0.00374 0.00121 D3 0.00375 -0.00310 0.00121 0.00375 0.00121 D4 0.00279 0.00374 0.01782 0.00279 0.01782 A6 D1 D2 D3 D4 A6 0.12774 D1 -0.00994 0.02198 D2 -0.00310 -0.00032 0.00291 D3 -0.00310 -0.00032 0.00061 0.00291 D4 0.00374 -0.02033 0.00155 0.00155 0.02572 ITU= 0 Eigenvalues --- 0.02746 0.05811 0.12748 0.16000 0.16000 Eigenvalues --- 0.19277 0.35736 0.44046 0.44553 0.44553 Eigenvalues --- 0.462691000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.50851941D-05 EMin= 2.74553147D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00429846 RMS(Int)= 0.00001998 Iteration 2 RMS(Cart)= 0.00001665 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Iteration 1 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91987 0.00025 0.00000 0.00011 0.00011 1.91998 R2 2.74928 0.00084 0.00000 0.00112 0.00112 2.75039 R3 1.93172 0.00023 0.00000 0.00013 0.00013 1.93185 R4 1.91987 0.00025 0.00000 0.00011 0.00011 1.91998 R5 1.93172 0.00023 0.00000 0.00013 0.00013 1.93185 A1 1.85284 0.00142 0.00000 0.00255 0.00254 1.85538 A2 1.81804 0.00260 0.00000 0.00483 0.00482 1.82286 A3 1.92197 0.00116 0.00000 0.00165 0.00164 1.92361 A4 1.85284 0.00142 0.00000 0.00255 0.00254 1.85538 A5 1.92197 0.00116 0.00000 0.00165 0.00164 1.92361 A6 1.81803 0.00260 0.00000 0.00483 0.00482 1.82286 D1 -2.94961 -0.00715 0.00000 0.00000 -0.00000 -2.94961 D2 -0.99170 -0.00286 0.00000 0.00768 0.00769 -0.98401 D3 -0.99170 -0.00286 0.00000 0.00768 0.00769 -0.98401 D4 0.96621 0.00142 0.00000 0.01537 0.01537 0.98159 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.007500 0.001800 NO RMS Displacement 0.004303 0.001200 NO Predicted change in Energy=-7.445742D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017616 -1.097992 0.552300 2 7 0 0.152948 -0.097805 0.499268 3 7 0 1.550633 0.097805 0.854980 4 1 0 1.675093 1.097992 0.983098 5 1 0 -0.453845 0.302770 1.217891 6 1 0 1.740076 -0.302770 1.776247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016011 0.000000 3 N 1.995232 1.455445 0.000000 4 H 2.805922 1.995232 1.016011 0.000000 5 H 1.611038 1.022290 2.047351 2.284706 0.000000 6 H 2.284711 2.047355 1.022292 1.611037 2.343443 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.3317170 24.4592500 23.4337938 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2205477195 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.49D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000410 -0.002039 0.001616 Rot= 1.000000 0.000134 -0.000000 -0.000527 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908295552 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001630629 -0.000598935 -0.006054038 2 7 -0.001674028 0.000838731 0.006040107 3 7 -0.001417106 -0.000838781 0.006105053 4 1 0.001461837 0.000598949 -0.006097555 5 1 0.000007424 -0.000001765 0.000005617 6 1 -0.000008756 0.000001801 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.006105053 RMS 0.002975056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006663034 RMS 0.002269747 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 192 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.42D-06 DEPred=-7.45D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 8.4853D-01 6.1528D-02 Trust test= 9.96D-01 RLast= 2.05D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45193 R2 -0.00063 0.27059 R3 0.00116 -0.00022 0.44262 R4 0.00641 -0.00063 0.00115 0.45193 R5 0.00116 -0.00022 -0.00291 0.00115 0.44261 A1 -0.00650 0.03865 -0.00154 -0.00651 -0.00155 A2 0.00409 -0.02918 0.01086 0.00410 0.01087 A3 0.01176 0.06079 0.01128 0.01176 0.01128 A4 -0.00650 0.03864 -0.00154 -0.00651 -0.00154 A5 0.01176 0.06079 0.01128 0.01176 0.01128 A6 0.00409 -0.02918 0.01087 0.00410 0.01087 D1 -0.01128 -0.03288 -0.00136 -0.01128 -0.00135 D2 -0.00032 -0.00192 0.00041 -0.00032 0.00041 D3 -0.00032 -0.00192 0.00042 -0.00032 0.00042 D4 0.01064 0.02904 0.00219 0.01064 0.00218 A1 A2 A3 A4 A5 A1 0.16545 A2 -0.01730 0.12779 A3 -0.01347 -0.03960 0.17081 A4 0.00545 -0.01731 -0.01347 0.16545 A5 -0.01347 -0.03960 0.01082 -0.01348 0.17082 A6 -0.01729 -0.03222 -0.03960 -0.01730 -0.03961 D1 0.00460 -0.01002 -0.01552 0.00460 -0.01552 D2 0.00371 -0.00311 0.00120 0.00372 0.00120 D3 0.00372 -0.00311 0.00120 0.00372 0.00120 D4 0.00284 0.00380 0.01792 0.00284 0.01792 A6 D1 D2 D3 D4 A6 0.12778 D1 -0.01002 0.02217 D2 -0.00311 -0.00030 0.00290 D3 -0.00311 -0.00030 0.00061 0.00291 D4 0.00380 -0.02046 0.00151 0.00151 0.02578 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02751 0.05765 0.12748 0.16000 0.16000 Eigenvalues --- 0.19268 0.35712 0.44053 0.44553 0.44553 Eigenvalues --- 0.462731000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.75145374D-02 Quartic linear search produced a step of -0.00741. Iteration 1 RMS(Cart)= 0.00007478 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91998 -0.00000 -0.00000 0.00001 0.00001 1.91999 R2 2.75039 0.00000 -0.00001 0.00011 0.00010 2.75049 R3 1.93185 -0.00000 -0.00000 0.00000 0.00000 1.93185 R4 1.91998 -0.00000 -0.00000 0.00001 0.00001 1.91999 R5 1.93185 -0.00000 -0.00000 0.00000 0.00000 1.93185 A1 1.85538 0.00105 -0.00002 -0.00006 -0.00008 1.85531 A2 1.82286 0.00238 -0.00004 0.00004 0.00000 1.82286 A3 1.92361 0.00094 -0.00001 -0.00009 -0.00010 1.92351 A4 1.85538 0.00105 -0.00002 -0.00006 -0.00008 1.85531 A5 1.92361 0.00094 -0.00001 -0.00009 -0.00010 1.92351 A6 1.82286 0.00238 -0.00004 0.00004 0.00000 1.82286 D1 -2.94961 -0.00666 0.00000 0.00000 0.00000 -2.94961 D2 -0.98401 -0.00290 -0.00006 -0.00003 -0.00008 -0.98410 D3 -0.98401 -0.00290 -0.00006 -0.00003 -0.00008 -0.98409 D4 0.98159 0.00086 -0.00011 -0.00006 -0.00017 0.98142 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-8.801852D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.016 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4554 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0223 -DE/DX = 0.0 ! ! R4 R(3,4) 1.016 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0223 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.3057 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 104.4421 -DE/DX = 0.0024 ! ! A3 A(3,2,5) 110.2148 -DE/DX = 0.0009 ! ! A4 A(2,3,4) 106.3056 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 110.215 -DE/DX = 0.0009 ! ! A6 A(4,3,6) 104.4419 -DE/DX = 0.0024 ! ! D1 D(1,2,3,4) -169.0001 -DE/DX = -0.0067 ! ! D2 D(1,2,3,6) -56.3798 -DE/DX = -0.0029 ! ! D3 D(5,2,3,4) -56.3796 -DE/DX = -0.0029 ! ! D4 D(5,2,3,6) 56.2408 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293256 RMS(Int)= 0.00294183 Iteration 2 RMS(Cart)= 0.00001231 RMS(Int)= 0.00294181 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00294181 Iteration 1 RMS(Cart)= 0.00124855 RMS(Int)= 0.00125513 Iteration 2 RMS(Cart)= 0.00053250 RMS(Int)= 0.00140045 Iteration 3 RMS(Cart)= 0.00022738 RMS(Int)= 0.00153649 Iteration 4 RMS(Cart)= 0.00009715 RMS(Int)= 0.00160447 Iteration 5 RMS(Cart)= 0.00004151 RMS(Int)= 0.00163505 Iteration 6 RMS(Cart)= 0.00001774 RMS(Int)= 0.00164838 Iteration 7 RMS(Cart)= 0.00000758 RMS(Int)= 0.00165412 Iteration 8 RMS(Cart)= 0.00000324 RMS(Int)= 0.00165659 Iteration 9 RMS(Cart)= 0.00000138 RMS(Int)= 0.00165764 Iteration 10 RMS(Cart)= 0.00000059 RMS(Int)= 0.00165809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016870 -1.097097 0.557909 2 7 0 0.153683 -0.097409 0.496050 3 7 0 1.551526 0.097408 0.851802 4 1 0 1.671756 1.097096 0.987668 5 1 0 -0.450761 0.303145 1.216663 6 1 0 1.737955 -0.303144 1.773694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016017 0.000000 3 N 1.993259 1.455499 0.000000 4 H 2.801899 1.993258 1.016018 0.000000 5 H 1.607139 1.022292 2.045631 2.277692 0.000000 6 H 2.277697 2.045634 1.022294 1.607138 2.338450 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.1557193 24.4774460 23.4577745 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2303230011 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.43D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001026 0.000470 -0.004030 Rot= 1.000000 -0.000031 -0.000000 0.000121 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908083891 A.U. after 8 cycles NFock= 8 Conv=0.53D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001568665 -0.000928734 -0.006495589 2 7 -0.002178857 0.000290477 0.006381470 3 7 -0.001136804 -0.000290496 0.006646122 4 1 0.001727295 0.000928715 -0.006455695 5 1 -0.000185375 0.000458854 -0.000087509 6 1 0.000205077 -0.000458816 0.000011200 ------------------------------------------------------------------- Cartesian Forces: Max 0.006646122 RMS 0.003185434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007245751 RMS 0.002492986 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 193 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45193 R2 -0.00063 0.27059 R3 0.00116 -0.00022 0.44262 R4 0.00641 -0.00063 0.00115 0.45193 R5 0.00116 -0.00022 -0.00291 0.00115 0.44261 A1 -0.00650 0.03865 -0.00154 -0.00651 -0.00155 A2 0.00409 -0.02918 0.01086 0.00410 0.01087 A3 0.01176 0.06079 0.01128 0.01176 0.01128 A4 -0.00650 0.03864 -0.00154 -0.00651 -0.00154 A5 0.01176 0.06079 0.01128 0.01176 0.01128 A6 0.00409 -0.02918 0.01087 0.00410 0.01087 D1 -0.01128 -0.03288 -0.00136 -0.01128 -0.00135 D2 -0.00032 -0.00192 0.00041 -0.00032 0.00041 D3 -0.00032 -0.00192 0.00042 -0.00032 0.00042 D4 0.01064 0.02904 0.00219 0.01064 0.00218 A1 A2 A3 A4 A5 A1 0.16545 A2 -0.01730 0.12779 A3 -0.01347 -0.03960 0.17081 A4 0.00545 -0.01731 -0.01347 0.16545 A5 -0.01347 -0.03960 0.01082 -0.01348 0.17082 A6 -0.01729 -0.03222 -0.03960 -0.01730 -0.03961 D1 0.00460 -0.01002 -0.01552 0.00460 -0.01552 D2 0.00371 -0.00311 0.00120 0.00372 0.00120 D3 0.00372 -0.00311 0.00120 0.00372 0.00120 D4 0.00284 0.00380 0.01792 0.00284 0.01792 A6 D1 D2 D3 D4 A6 0.12778 D1 -0.01002 0.02217 D2 -0.00311 -0.00030 0.00290 D3 -0.00311 -0.00030 0.00061 0.00291 D4 0.00380 -0.02046 0.00151 0.00151 0.02578 ITU= 0 Eigenvalues --- 0.02759 0.05825 0.12729 0.16000 0.16000 Eigenvalues --- 0.19268 0.35701 0.44054 0.44553 0.44553 Eigenvalues --- 0.462731000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.52861186D-05 EMin= 2.75892205D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00432744 RMS(Int)= 0.00002023 Iteration 2 RMS(Cart)= 0.00001681 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000541 Iteration 1 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91999 0.00025 0.00000 0.00011 0.00011 1.92010 R2 2.75049 0.00084 0.00000 0.00112 0.00112 2.75162 R3 1.93185 0.00023 0.00000 0.00012 0.00012 1.93197 R4 1.91999 0.00025 0.00000 0.00011 0.00011 1.92011 R5 1.93185 0.00023 0.00000 0.00012 0.00012 1.93197 A1 1.85254 0.00143 0.00000 0.00257 0.00256 1.85511 A2 1.81662 0.00264 0.00000 0.00487 0.00486 1.82148 A3 1.92102 0.00117 0.00000 0.00165 0.00165 1.92266 A4 1.85254 0.00143 0.00000 0.00257 0.00256 1.85510 A5 1.92102 0.00117 0.00000 0.00165 0.00165 1.92267 A6 1.81661 0.00264 0.00000 0.00487 0.00486 1.82147 D1 -2.93215 -0.00725 0.00000 0.00000 -0.00000 -2.93216 D2 -0.97649 -0.00291 0.00000 0.00772 0.00773 -0.96876 D3 -0.97648 -0.00291 0.00000 0.00772 0.00773 -0.96876 D4 0.97918 0.00143 0.00000 0.01545 0.01546 0.99464 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.007569 0.001800 NO RMS Displacement 0.004332 0.001200 NO Predicted change in Energy=-7.543814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017408 -1.098918 0.559090 2 7 0 0.153296 -0.099190 0.497341 3 7 0 1.551249 0.099189 0.853121 4 1 0 1.671664 1.098918 0.988962 5 1 0 -0.453473 0.306389 1.213265 6 1 0 1.741960 -0.306389 1.772006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016076 0.000000 3 N 1.995645 1.456093 0.000000 4 H 2.805038 1.995644 1.016076 0.000000 5 H 1.610275 1.022355 2.047326 2.279171 0.000000 6 H 2.279176 2.047329 1.022356 1.610275 2.346830 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.2449631 24.4562835 23.4134789 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2121482989 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.46D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000418 -0.002042 0.001645 Rot= 1.000000 0.000134 -0.000000 -0.000528 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908091408 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001661647 -0.000662601 -0.006135460 2 7 -0.001708872 0.000926735 0.006120515 3 7 -0.001424938 -0.000926777 0.006192333 4 1 0.001473506 0.000662620 -0.006183870 5 1 0.000007531 -0.000001648 0.000005678 6 1 -0.000008874 0.000001671 0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.006192333 RMS 0.003020015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006756826 RMS 0.002302572 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 193 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.52D-06 DEPred=-7.54D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 8.4853D-01 6.1879D-02 Trust test= 9.96D-01 RLast= 2.06D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45193 R2 -0.00071 0.27002 R3 0.00118 -0.00021 0.44266 R4 0.00641 -0.00071 0.00118 0.45193 R5 0.00118 -0.00022 -0.00287 0.00118 0.44266 A1 -0.00648 0.03857 -0.00149 -0.00649 -0.00150 A2 0.00411 -0.02919 0.01090 0.00412 0.01091 A3 0.01180 0.06084 0.01133 0.01180 0.01133 A4 -0.00648 0.03856 -0.00149 -0.00649 -0.00149 A5 0.01180 0.06084 0.01133 0.01180 0.01134 A6 0.00411 -0.02919 0.01091 0.00412 0.01091 D1 -0.01134 -0.03288 -0.00145 -0.01134 -0.00145 D2 -0.00034 -0.00200 0.00040 -0.00034 0.00040 D3 -0.00034 -0.00200 0.00040 -0.00034 0.00040 D4 0.01066 0.02888 0.00225 0.01065 0.00225 A1 A2 A3 A4 A5 A1 0.16549 A2 -0.01726 0.12782 A3 -0.01340 -0.03954 0.17088 A4 0.00549 -0.01726 -0.01340 0.16549 A5 -0.01341 -0.03955 0.01088 -0.01341 0.17089 A6 -0.01725 -0.03218 -0.03955 -0.01725 -0.03955 D1 0.00449 -0.01011 -0.01563 0.00450 -0.01563 D2 0.00369 -0.00313 0.00119 0.00369 0.00119 D3 0.00370 -0.00313 0.00119 0.00370 0.00119 D4 0.00289 0.00386 0.01801 0.00289 0.01802 A6 D1 D2 D3 D4 A6 0.12781 D1 -0.01011 0.02237 D2 -0.00313 -0.00027 0.00290 D3 -0.00313 -0.00027 0.00060 0.00290 D4 0.00386 -0.02060 0.00147 0.00147 0.02583 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02764 0.05779 0.12729 0.16000 0.16000 Eigenvalues --- 0.19259 0.35678 0.44060 0.44553 0.44553 Eigenvalues --- 0.462771000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.76392278D-02 Quartic linear search produced a step of -0.00721. Iteration 1 RMS(Cart)= 0.00007477 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92010 -0.00000 -0.00000 0.00001 0.00001 1.92011 R2 2.75162 0.00000 -0.00001 0.00011 0.00010 2.75172 R3 1.93197 -0.00000 -0.00000 0.00000 0.00000 1.93197 R4 1.92011 -0.00000 -0.00000 0.00001 0.00001 1.92011 R5 1.93197 -0.00000 -0.00000 0.00000 0.00000 1.93198 A1 1.85511 0.00106 -0.00002 -0.00006 -0.00008 1.85503 A2 1.82148 0.00242 -0.00004 0.00004 0.00000 1.82148 A3 1.92266 0.00096 -0.00001 -0.00009 -0.00010 1.92256 A4 1.85510 0.00106 -0.00002 -0.00006 -0.00008 1.85503 A5 1.92267 0.00096 -0.00001 -0.00009 -0.00010 1.92257 A6 1.82147 0.00242 -0.00004 0.00004 0.00000 1.82147 D1 -2.93216 -0.00676 0.00000 0.00000 0.00000 -2.93215 D2 -0.96876 -0.00295 -0.00006 -0.00003 -0.00008 -0.96884 D3 -0.96876 -0.00295 -0.00006 -0.00003 -0.00008 -0.96884 D4 0.99464 0.00086 -0.00011 -0.00005 -0.00017 0.99447 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-9.091218D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4561 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0224 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0224 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.2897 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 104.3628 -DE/DX = 0.0024 ! ! A3 A(3,2,5) 110.1606 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.2896 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 110.1607 -DE/DX = 0.001 ! ! A6 A(4,3,6) 104.3626 -DE/DX = 0.0024 ! ! D1 D(1,2,3,4) -168.0001 -DE/DX = -0.0068 ! ! D2 D(1,2,3,6) -55.5059 -DE/DX = -0.0029 ! ! D3 D(5,2,3,4) -55.5057 -DE/DX = -0.0029 ! ! D4 D(5,2,3,6) 56.9886 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293299 RMS(Int)= 0.00294333 Iteration 2 RMS(Cart)= 0.00001232 RMS(Int)= 0.00294331 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00294331 Iteration 1 RMS(Cart)= 0.00125000 RMS(Int)= 0.00125704 Iteration 2 RMS(Cart)= 0.00053365 RMS(Int)= 0.00140261 Iteration 3 RMS(Cart)= 0.00022811 RMS(Int)= 0.00153904 Iteration 4 RMS(Cart)= 0.00009755 RMS(Int)= 0.00160730 Iteration 5 RMS(Cart)= 0.00004173 RMS(Int)= 0.00163803 Iteration 6 RMS(Cart)= 0.00001785 RMS(Int)= 0.00165144 Iteration 7 RMS(Cart)= 0.00000764 RMS(Int)= 0.00165723 Iteration 8 RMS(Cart)= 0.00000327 RMS(Int)= 0.00165971 Iteration 9 RMS(Cart)= 0.00000140 RMS(Int)= 0.00166077 Iteration 10 RMS(Cart)= 0.00000060 RMS(Int)= 0.00166123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016645 -1.097968 0.564704 2 7 0 0.154033 -0.098814 0.494124 3 7 0 1.552139 0.098813 0.849943 4 1 0 1.668311 1.097968 0.993529 5 1 0 -0.450398 0.306749 1.212033 6 1 0 1.739849 -0.306748 1.769454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016082 0.000000 3 N 1.993673 1.456147 0.000000 4 H 2.800912 1.993672 1.016082 0.000000 5 H 1.606365 1.022356 2.045606 2.272157 0.000000 6 H 2.272163 2.045609 1.022358 1.606364 2.341854 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.0697108 24.4741547 23.4376976 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2219311035 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.41D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001025 0.000445 -0.004029 Rot= 1.000000 -0.000029 -0.000000 0.000115 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.907876712 A.U. after 8 cycles NFock= 8 Conv=0.51D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001598674 -0.000997277 -0.006575445 2 7 -0.002212099 0.000380069 0.006466438 3 7 -0.001148221 -0.000380065 0.006736623 4 1 0.001739106 0.000997256 -0.006540144 5 1 -0.000184771 0.000460706 -0.000093293 6 1 0.000207312 -0.000460689 0.000005821 ------------------------------------------------------------------- Cartesian Forces: Max 0.006736623 RMS 0.003229957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007340868 RMS 0.002526234 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 194 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45193 R2 -0.00071 0.27002 R3 0.00118 -0.00021 0.44266 R4 0.00641 -0.00071 0.00118 0.45193 R5 0.00118 -0.00022 -0.00287 0.00118 0.44266 A1 -0.00648 0.03857 -0.00149 -0.00649 -0.00150 A2 0.00411 -0.02919 0.01090 0.00412 0.01091 A3 0.01180 0.06084 0.01133 0.01180 0.01133 A4 -0.00648 0.03856 -0.00149 -0.00649 -0.00149 A5 0.01180 0.06084 0.01133 0.01180 0.01134 A6 0.00411 -0.02919 0.01091 0.00412 0.01091 D1 -0.01134 -0.03288 -0.00145 -0.01134 -0.00145 D2 -0.00034 -0.00200 0.00040 -0.00034 0.00040 D3 -0.00034 -0.00200 0.00040 -0.00034 0.00040 D4 0.01066 0.02888 0.00225 0.01065 0.00225 A1 A2 A3 A4 A5 A1 0.16549 A2 -0.01726 0.12782 A3 -0.01340 -0.03954 0.17088 A4 0.00549 -0.01726 -0.01340 0.16549 A5 -0.01341 -0.03955 0.01088 -0.01341 0.17089 A6 -0.01725 -0.03218 -0.03955 -0.01725 -0.03955 D1 0.00449 -0.01011 -0.01563 0.00450 -0.01563 D2 0.00369 -0.00313 0.00119 0.00369 0.00119 D3 0.00370 -0.00313 0.00119 0.00370 0.00119 D4 0.00289 0.00386 0.01801 0.00289 0.01802 A6 D1 D2 D3 D4 A6 0.12781 D1 -0.01011 0.02237 D2 -0.00313 -0.00027 0.00290 D3 -0.00313 -0.00027 0.00060 0.00290 D4 0.00386 -0.02060 0.00147 0.00147 0.02583 ITU= 0 Eigenvalues --- 0.02771 0.05839 0.12710 0.16000 0.16000 Eigenvalues --- 0.19260 0.35667 0.44061 0.44553 0.44553 Eigenvalues --- 0.462771000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.54911336D-05 EMin= 2.77145464D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00435763 RMS(Int)= 0.00002049 Iteration 2 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000546 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92012 0.00026 0.00000 0.00011 0.00011 1.92022 R2 2.75172 0.00084 0.00000 0.00113 0.00113 2.75285 R3 1.93197 0.00023 0.00000 0.00011 0.00011 1.93208 R4 1.92012 0.00026 0.00000 0.00011 0.00011 1.92023 R5 1.93198 0.00023 0.00000 0.00011 0.00011 1.93209 A1 1.85226 0.00145 0.00000 0.00259 0.00259 1.85485 A2 1.81522 0.00268 0.00000 0.00491 0.00490 1.82012 A3 1.92007 0.00119 0.00000 0.00166 0.00165 1.92173 A4 1.85226 0.00145 0.00000 0.00259 0.00259 1.85485 A5 1.92008 0.00119 0.00000 0.00166 0.00165 1.92173 A6 1.81522 0.00268 0.00000 0.00491 0.00490 1.82011 D1 -2.91470 -0.00734 0.00000 0.00000 -0.00000 -2.91470 D2 -0.96123 -0.00295 0.00000 0.00777 0.00777 -0.95346 D3 -0.96122 -0.00295 0.00000 0.00777 0.00777 -0.95345 D4 0.99225 0.00144 0.00000 0.01554 0.01554 1.00779 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.007641 0.001800 NO RMS Displacement 0.004362 0.001200 NO Predicted change in Energy=-7.643922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017206 -1.099791 0.565897 2 7 0 0.153642 -0.100599 0.495440 3 7 0 1.551854 0.100598 0.851286 4 1 0 1.668233 1.099791 0.994845 5 1 0 -0.453126 0.309992 1.208587 6 1 0 1.743892 -0.309991 1.767731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016139 0.000000 3 N 1.996079 1.456744 0.000000 4 H 2.804079 1.996078 1.016139 0.000000 5 H 1.609523 1.022414 2.047304 2.273682 0.000000 6 H 2.273688 2.047307 1.022416 1.609522 2.350300 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.1604904 24.4529449 23.3931144 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2036968851 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.44D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000425 -0.002046 0.001675 Rot= 1.000000 0.000134 -0.000000 -0.000528 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.907884331 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001691791 -0.000727266 -0.006211811 2 7 -0.001742979 0.001016076 0.006195815 3 7 -0.001430973 -0.001016109 0.006274780 4 1 0.001483519 0.000727288 -0.006265310 5 1 0.000007636 -0.000001524 0.000005732 6 1 -0.000008994 0.000001536 0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.006274780 RMS 0.003062980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006845816 RMS 0.002333761 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 194 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.62D-06 DEPred=-7.64D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 8.4853D-01 6.2245D-02 Trust test= 9.97D-01 RLast= 2.07D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45194 R2 -0.00079 0.26947 R3 0.00121 -0.00021 0.44271 R4 0.00641 -0.00079 0.00121 0.45194 R5 0.00121 -0.00021 -0.00282 0.00121 0.44270 A1 -0.00647 0.03849 -0.00145 -0.00647 -0.00144 A2 0.00413 -0.02920 0.01094 0.00414 0.01095 A3 0.01184 0.06089 0.01139 0.01184 0.01139 A4 -0.00647 0.03849 -0.00144 -0.00647 -0.00144 A5 0.01184 0.06090 0.01139 0.01184 0.01139 A6 0.00414 -0.02920 0.01095 0.00414 0.01096 D1 -0.01139 -0.03289 -0.00154 -0.01139 -0.00154 D2 -0.00036 -0.00208 0.00039 -0.00036 0.00039 D3 -0.00036 -0.00208 0.00039 -0.00036 0.00039 D4 0.01067 0.02873 0.00232 0.01067 0.00232 A1 A2 A3 A4 A5 A1 0.16554 A2 -0.01722 0.12786 A3 -0.01333 -0.03949 0.17094 A4 0.00553 -0.01722 -0.01334 0.16553 A5 -0.01334 -0.03950 0.01095 -0.01334 0.17095 A6 -0.01721 -0.03214 -0.03950 -0.01721 -0.03950 D1 0.00439 -0.01019 -0.01575 0.00439 -0.01575 D2 0.00366 -0.00314 0.00118 0.00366 0.00118 D3 0.00367 -0.00314 0.00118 0.00367 0.00118 D4 0.00294 0.00391 0.01811 0.00294 0.01811 A6 D1 D2 D3 D4 A6 0.12785 D1 -0.01020 0.02256 D2 -0.00314 -0.00024 0.00289 D3 -0.00314 -0.00024 0.00059 0.00289 D4 0.00391 -0.02074 0.00142 0.00142 0.02588 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02776 0.05792 0.12711 0.16000 0.16000 Eigenvalues --- 0.19251 0.35646 0.44067 0.44553 0.44553 Eigenvalues --- 0.462811000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.77551941D-02 Quartic linear search produced a step of -0.00701. Iteration 1 RMS(Cart)= 0.00007475 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92022 -0.00000 -0.00000 0.00001 0.00001 1.92023 R2 2.75285 0.00000 -0.00001 0.00011 0.00010 2.75295 R3 1.93208 -0.00000 -0.00000 0.00000 0.00000 1.93209 R4 1.92023 -0.00000 -0.00000 0.00001 0.00001 1.92023 R5 1.93209 -0.00000 -0.00000 0.00000 0.00000 1.93209 A1 1.85485 0.00108 -0.00002 -0.00006 -0.00008 1.85477 A2 1.82012 0.00245 -0.00003 0.00004 0.00000 1.82012 A3 1.92173 0.00097 -0.00001 -0.00009 -0.00010 1.92162 A4 1.85485 0.00108 -0.00002 -0.00006 -0.00008 1.85477 A5 1.92173 0.00097 -0.00001 -0.00009 -0.00010 1.92163 A6 1.82011 0.00245 -0.00003 0.00004 0.00000 1.82012 D1 -2.91470 -0.00685 0.00000 0.00000 0.00000 -2.91470 D2 -0.95346 -0.00299 -0.00005 -0.00003 -0.00008 -0.95354 D3 -0.95345 -0.00299 -0.00005 -0.00003 -0.00008 -0.95353 D4 1.00779 0.00087 -0.00011 -0.00005 -0.00016 1.00763 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-9.383459D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4567 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0224 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0224 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.2752 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 104.285 -DE/DX = 0.0025 ! ! A3 A(3,2,5) 110.1068 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.2751 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 110.1069 -DE/DX = 0.001 ! ! A6 A(4,3,6) 104.2848 -DE/DX = 0.0025 ! ! D1 D(1,2,3,4) -167.0001 -DE/DX = -0.0068 ! ! D2 D(1,2,3,6) -54.6291 -DE/DX = -0.003 ! ! D3 D(5,2,3,4) -54.6288 -DE/DX = -0.003 ! ! D4 D(5,2,3,6) 57.7422 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293342 RMS(Int)= 0.00294479 Iteration 2 RMS(Cart)= 0.00001234 RMS(Int)= 0.00294477 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00294477 Iteration 1 RMS(Cart)= 0.00125141 RMS(Int)= 0.00125889 Iteration 2 RMS(Cart)= 0.00053478 RMS(Int)= 0.00140472 Iteration 3 RMS(Cart)= 0.00022881 RMS(Int)= 0.00154152 Iteration 4 RMS(Cart)= 0.00009795 RMS(Int)= 0.00161004 Iteration 5 RMS(Cart)= 0.00004194 RMS(Int)= 0.00164093 Iteration 6 RMS(Cart)= 0.00001796 RMS(Int)= 0.00165442 Iteration 7 RMS(Cart)= 0.00000769 RMS(Int)= 0.00166025 Iteration 8 RMS(Cart)= 0.00000329 RMS(Int)= 0.00166275 Iteration 9 RMS(Cart)= 0.00000141 RMS(Int)= 0.00166382 Iteration 10 RMS(Cart)= 0.00000060 RMS(Int)= 0.00166428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016427 -1.098787 0.571516 2 7 0 0.154381 -0.100244 0.492224 3 7 0 1.552742 0.100244 0.848107 4 1 0 1.664863 1.098787 0.999408 5 1 0 -0.450060 0.310337 1.207351 6 1 0 1.741790 -0.310336 1.765180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016145 0.000000 3 N 1.994109 1.456799 0.000000 4 H 2.799851 1.994108 1.016146 0.000000 5 H 1.605602 1.022416 2.045584 2.266670 0.000000 6 H 2.266676 2.045587 1.022418 1.605601 2.345340 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.9859738 24.4704917 23.4175698 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2134870328 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.38D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001025 0.000420 -0.004028 Rot= 1.000000 -0.000028 -0.000000 0.000109 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.907666745 A.U. after 8 cycles NFock= 8 Conv=0.49D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001627820 -0.001066734 -0.006650147 2 7 -0.002244568 0.000471073 0.006546292 3 7 -0.001157880 -0.000471054 0.006822282 4 1 0.001749220 0.001066717 -0.006619664 5 1 -0.000184186 0.000462458 -0.000099155 6 1 0.000209595 -0.000462461 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.006822282 RMS 0.003272488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007431170 RMS 0.002557853 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 195 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45194 R2 -0.00079 0.26947 R3 0.00121 -0.00021 0.44271 R4 0.00641 -0.00079 0.00121 0.45194 R5 0.00121 -0.00021 -0.00282 0.00121 0.44270 A1 -0.00647 0.03849 -0.00145 -0.00647 -0.00144 A2 0.00413 -0.02920 0.01094 0.00414 0.01095 A3 0.01184 0.06089 0.01139 0.01184 0.01139 A4 -0.00647 0.03849 -0.00144 -0.00647 -0.00144 A5 0.01184 0.06090 0.01139 0.01184 0.01139 A6 0.00414 -0.02920 0.01095 0.00414 0.01096 D1 -0.01139 -0.03289 -0.00154 -0.01139 -0.00154 D2 -0.00036 -0.00208 0.00039 -0.00036 0.00039 D3 -0.00036 -0.00208 0.00039 -0.00036 0.00039 D4 0.01067 0.02873 0.00232 0.01067 0.00232 A1 A2 A3 A4 A5 A1 0.16554 A2 -0.01722 0.12786 A3 -0.01333 -0.03949 0.17094 A4 0.00553 -0.01722 -0.01334 0.16553 A5 -0.01334 -0.03950 0.01095 -0.01334 0.17095 A6 -0.01721 -0.03214 -0.03950 -0.01721 -0.03950 D1 0.00439 -0.01019 -0.01575 0.00439 -0.01575 D2 0.00366 -0.00314 0.00118 0.00366 0.00118 D3 0.00367 -0.00314 0.00118 0.00367 0.00118 D4 0.00294 0.00391 0.01811 0.00294 0.01811 A6 D1 D2 D3 D4 A6 0.12785 D1 -0.01020 0.02256 D2 -0.00314 -0.00024 0.00289 D3 -0.00314 -0.00024 0.00059 0.00289 D4 0.00391 -0.02074 0.00142 0.00142 0.02588 ITU= 0 Eigenvalues --- 0.02783 0.05852 0.12692 0.16000 0.16000 Eigenvalues --- 0.19252 0.35634 0.44068 0.44553 0.44553 Eigenvalues --- 0.462821000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.57003267D-05 EMin= 2.78311416D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00438904 RMS(Int)= 0.00002077 Iteration 2 RMS(Cart)= 0.00001716 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000551 Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92024 0.00026 0.00000 0.00011 0.00011 1.92034 R2 2.75295 0.00084 0.00000 0.00113 0.00113 2.75409 R3 1.93209 0.00023 0.00000 0.00010 0.00010 1.93219 R4 1.92024 0.00026 0.00000 0.00011 0.00011 1.92034 R5 1.93209 0.00023 0.00000 0.00010 0.00010 1.93219 A1 1.85202 0.00147 0.00000 0.00262 0.00261 1.85463 A2 1.81385 0.00272 0.00000 0.00495 0.00493 1.81879 A3 1.91914 0.00120 0.00000 0.00166 0.00166 1.92079 A4 1.85201 0.00147 0.00000 0.00262 0.00261 1.85463 A5 1.91914 0.00120 0.00000 0.00166 0.00166 1.92080 A6 1.81385 0.00272 0.00000 0.00495 0.00493 1.81878 D1 -2.89725 -0.00743 0.00000 0.00000 -0.00000 -2.89725 D2 -0.94592 -0.00299 0.00000 0.00781 0.00782 -0.93810 D3 -0.94591 -0.00299 0.00000 0.00781 0.00782 -0.93810 D4 1.00542 0.00145 0.00000 0.01563 0.01563 1.02105 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.007714 0.001800 NO RMS Displacement 0.004393 0.001200 NO Predicted change in Energy=-7.746110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017011 -1.100612 0.572722 2 7 0 0.153986 -0.102033 0.493565 3 7 0 1.552448 0.102032 0.849474 4 1 0 1.664800 1.100611 1.000747 5 1 0 -0.452806 0.313579 1.203856 6 1 0 1.745872 -0.313578 1.763422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016202 0.000000 3 N 1.996534 1.457399 0.000000 4 H 2.803047 1.996533 1.016202 0.000000 5 H 1.608783 1.022469 2.047287 2.268243 0.000000 6 H 2.268248 2.047289 1.022471 1.608781 2.353854 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.0783568 24.4492423 23.3727008 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1951973092 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.42D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000433 -0.002049 0.001706 Rot= 1.000000 0.000135 -0.000000 -0.000529 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.907674468 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001721011 -0.000792785 -0.006282926 2 7 -0.001776297 0.001106555 0.006265845 3 7 -0.001435181 -0.001106583 0.006352228 4 1 0.001491843 0.000792808 -0.006341715 5 1 0.000007739 -0.000001391 0.000005777 6 1 -0.000009116 0.000001396 0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.006352228 RMS 0.003103876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006929849 RMS 0.002363257 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 195 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.72D-06 DEPred=-7.75D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 8.4853D-01 6.2628D-02 Trust test= 9.97D-01 RLast= 2.09D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45194 R2 -0.00087 0.26893 R3 0.00123 -0.00020 0.44275 R4 0.00641 -0.00087 0.00123 0.45194 R5 0.00124 -0.00019 -0.00278 0.00123 0.44275 A1 -0.00645 0.03841 -0.00140 -0.00646 -0.00139 A2 0.00416 -0.02921 0.01099 0.00416 0.01099 A3 0.01187 0.06095 0.01144 0.01188 0.01145 A4 -0.00645 0.03841 -0.00139 -0.00646 -0.00139 A5 0.01188 0.06095 0.01144 0.01188 0.01145 A6 0.00416 -0.02920 0.01099 0.00416 0.01100 D1 -0.01144 -0.03290 -0.00164 -0.01144 -0.00164 D2 -0.00038 -0.00216 0.00037 -0.00038 0.00037 D3 -0.00038 -0.00216 0.00037 -0.00038 0.00037 D4 0.01068 0.02858 0.00239 0.01068 0.00239 A1 A2 A3 A4 A5 A1 0.16558 A2 -0.01717 0.12790 A3 -0.01327 -0.03944 0.17101 A4 0.00557 -0.01718 -0.01327 0.16557 A5 -0.01327 -0.03944 0.01101 -0.01327 0.17101 A6 -0.01716 -0.03211 -0.03945 -0.01717 -0.03945 D1 0.00429 -0.01028 -0.01587 0.00429 -0.01587 D2 0.00363 -0.00316 0.00117 0.00363 0.00117 D3 0.00364 -0.00316 0.00117 0.00364 0.00117 D4 0.00299 0.00397 0.01820 0.00299 0.01820 A6 D1 D2 D3 D4 A6 0.12789 D1 -0.01028 0.02277 D2 -0.00316 -0.00020 0.00289 D3 -0.00316 -0.00020 0.00059 0.00289 D4 0.00397 -0.02088 0.00138 0.00138 0.02593 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02786 0.05805 0.12693 0.16000 0.16000 Eigenvalues --- 0.19242 0.35614 0.44074 0.44553 0.44553 Eigenvalues --- 0.462851000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.78623412D-02 Quartic linear search produced a step of -0.00680. Iteration 1 RMS(Cart)= 0.00007474 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92034 -0.00000 -0.00000 0.00001 0.00001 1.92035 R2 2.75409 0.00000 -0.00001 0.00011 0.00010 2.75419 R3 1.93219 -0.00000 -0.00000 0.00000 0.00000 1.93219 R4 1.92034 -0.00000 -0.00000 0.00001 0.00001 1.92035 R5 1.93219 -0.00000 -0.00000 0.00000 0.00000 1.93219 A1 1.85463 0.00109 -0.00002 -0.00006 -0.00008 1.85455 A2 1.81879 0.00249 -0.00003 0.00004 0.00001 1.81879 A3 1.92079 0.00098 -0.00001 -0.00009 -0.00010 1.92069 A4 1.85463 0.00109 -0.00002 -0.00006 -0.00008 1.85455 A5 1.92080 0.00098 -0.00001 -0.00009 -0.00010 1.92069 A6 1.81878 0.00249 -0.00003 0.00004 0.00001 1.81879 D1 -2.89725 -0.00693 0.00000 0.00000 0.00000 -2.89725 D2 -0.93810 -0.00303 -0.00005 -0.00003 -0.00008 -0.93818 D3 -0.93810 -0.00303 -0.00005 -0.00003 -0.00008 -0.93817 D4 1.02105 0.00088 -0.00011 -0.00005 -0.00016 1.02089 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-9.678094D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0162 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4574 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0225 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0162 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0225 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.2623 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 104.2087 -DE/DX = 0.0025 ! ! A3 A(3,2,5) 110.0534 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.2622 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 110.0535 -DE/DX = 0.001 ! ! A6 A(4,3,6) 104.2085 -DE/DX = 0.0025 ! ! D1 D(1,2,3,4) -166.0001 -DE/DX = -0.0069 ! ! D2 D(1,2,3,6) -53.7492 -DE/DX = -0.003 ! ! D3 D(5,2,3,4) -53.7489 -DE/DX = -0.003 ! ! D4 D(5,2,3,6) 58.5019 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293386 RMS(Int)= 0.00294621 Iteration 2 RMS(Cart)= 0.00001235 RMS(Int)= 0.00294619 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00294619 Iteration 1 RMS(Cart)= 0.00125279 RMS(Int)= 0.00126069 Iteration 2 RMS(Cart)= 0.00053588 RMS(Int)= 0.00140676 Iteration 3 RMS(Cart)= 0.00022950 RMS(Int)= 0.00154394 Iteration 4 RMS(Cart)= 0.00009833 RMS(Int)= 0.00161271 Iteration 5 RMS(Cart)= 0.00004214 RMS(Int)= 0.00164375 Iteration 6 RMS(Cart)= 0.00001806 RMS(Int)= 0.00165732 Iteration 7 RMS(Cart)= 0.00000774 RMS(Int)= 0.00166318 Iteration 8 RMS(Cart)= 0.00000332 RMS(Int)= 0.00166570 Iteration 9 RMS(Cart)= 0.00000142 RMS(Int)= 0.00166678 Iteration 10 RMS(Cart)= 0.00000061 RMS(Int)= 0.00166725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016217 -1.099554 0.578344 2 7 0 0.154727 -0.101699 0.490350 3 7 0 1.553334 0.101699 0.846296 4 1 0 1.661414 1.099554 1.005305 5 1 0 -0.449749 0.313910 1.202617 6 1 0 1.743780 -0.313908 1.760873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016208 0.000000 3 N 1.994567 1.457454 0.000000 4 H 2.798716 1.994566 1.016208 0.000000 5 H 1.604851 1.022471 2.045567 2.261234 0.000000 6 H 2.261239 2.045569 1.022472 1.604849 2.348910 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.9045650 24.4664653 23.3973911 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2049945650 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.36D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001025 0.000395 -0.004027 Rot= 1.000000 -0.000026 -0.000000 0.000102 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.907454146 A.U. after 8 cycles NFock= 8 Conv=0.47D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001656055 -0.001136958 -0.006719532 2 7 -0.002276212 0.000563297 0.006620871 3 7 -0.001165749 -0.000563273 0.006902933 4 1 0.001757602 0.001136951 -0.006694092 5 1 -0.000183619 0.000464113 -0.000105094 6 1 0.000211924 -0.000464130 -0.000005085 ------------------------------------------------------------------- Cartesian Forces: Max 0.006902933 RMS 0.003312951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007516498 RMS 0.002587785 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 196 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45194 R2 -0.00087 0.26893 R3 0.00123 -0.00020 0.44275 R4 0.00641 -0.00087 0.00123 0.45194 R5 0.00124 -0.00019 -0.00278 0.00123 0.44275 A1 -0.00645 0.03841 -0.00140 -0.00646 -0.00139 A2 0.00416 -0.02921 0.01099 0.00416 0.01099 A3 0.01187 0.06095 0.01144 0.01188 0.01145 A4 -0.00645 0.03841 -0.00139 -0.00646 -0.00139 A5 0.01188 0.06095 0.01144 0.01188 0.01145 A6 0.00416 -0.02920 0.01099 0.00416 0.01100 D1 -0.01144 -0.03290 -0.00164 -0.01144 -0.00164 D2 -0.00038 -0.00216 0.00037 -0.00038 0.00037 D3 -0.00038 -0.00216 0.00037 -0.00038 0.00037 D4 0.01068 0.02858 0.00239 0.01068 0.00239 A1 A2 A3 A4 A5 A1 0.16558 A2 -0.01717 0.12790 A3 -0.01327 -0.03944 0.17101 A4 0.00557 -0.01718 -0.01327 0.16557 A5 -0.01327 -0.03944 0.01101 -0.01327 0.17101 A6 -0.01716 -0.03211 -0.03945 -0.01717 -0.03945 D1 0.00429 -0.01028 -0.01587 0.00429 -0.01587 D2 0.00363 -0.00316 0.00117 0.00363 0.00117 D3 0.00364 -0.00316 0.00117 0.00364 0.00117 D4 0.00299 0.00397 0.01820 0.00299 0.01820 A6 D1 D2 D3 D4 A6 0.12789 D1 -0.01028 0.02277 D2 -0.00316 -0.00020 0.00289 D3 -0.00316 -0.00020 0.00059 0.00289 D4 0.00397 -0.02088 0.00138 0.00138 0.02593 ITU= 0 Eigenvalues --- 0.02794 0.05864 0.12674 0.16000 0.16000 Eigenvalues --- 0.19243 0.35603 0.44075 0.44553 0.44553 Eigenvalues --- 0.462861000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.59137596D-05 EMin= 2.79389108D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00442168 RMS(Int)= 0.00002106 Iteration 2 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000557 Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92035 0.00026 0.00000 0.00010 0.00010 1.92046 R2 2.75419 0.00084 0.00000 0.00114 0.00114 2.75533 R3 1.93219 0.00022 0.00000 0.00009 0.00009 1.93228 R4 1.92036 0.00026 0.00000 0.00010 0.00010 1.92046 R5 1.93219 0.00022 0.00000 0.00009 0.00009 1.93228 A1 1.85179 0.00148 0.00000 0.00264 0.00264 1.85443 A2 1.81251 0.00276 0.00000 0.00499 0.00497 1.81748 A3 1.91821 0.00121 0.00000 0.00167 0.00166 1.91987 A4 1.85179 0.00148 0.00000 0.00264 0.00264 1.85443 A5 1.91821 0.00121 0.00000 0.00167 0.00166 1.91987 A6 1.81250 0.00276 0.00000 0.00499 0.00497 1.81748 D1 -2.87979 -0.00752 0.00000 0.00000 -0.00000 -2.87980 D2 -0.93055 -0.00303 0.00000 0.00786 0.00786 -0.92269 D3 -0.93055 -0.00303 0.00000 0.00786 0.00786 -0.92268 D4 1.01869 0.00146 0.00000 0.01572 0.01573 1.03442 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.007790 0.001800 NO RMS Displacement 0.004426 0.001200 NO Predicted change in Energy=-7.850413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016825 -1.101380 0.579564 2 7 0 0.154328 -0.103492 0.491717 3 7 0 1.553032 0.103491 0.847687 4 1 0 1.661365 1.101379 1.006668 5 1 0 -0.452513 0.317150 1.199070 6 1 0 1.747903 -0.317149 1.759079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016263 0.000000 3 N 1.997011 1.458057 0.000000 4 H 2.801943 1.997010 1.016263 0.000000 5 H 1.608054 1.022519 2.047274 2.262855 0.000000 6 H 2.262860 2.047276 1.022520 1.608053 2.357493 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.9986170 24.4451844 23.3522386 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1866534630 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.40D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000441 -0.002053 0.001738 Rot= 1.000000 0.000135 -0.000000 -0.000530 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.907461974 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001749255 -0.000859008 -0.006348642 2 7 -0.001808770 0.001197971 0.006330446 3 7 -0.001437534 -0.001197998 0.006424510 4 1 0.001498449 0.000859028 -0.006412919 5 1 0.000007842 -0.000001247 0.000005810 6 1 -0.000009242 0.000001254 0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.006424510 RMS 0.003142623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007008761 RMS 0.002391001 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 196 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.83D-06 DEPred=-7.85D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 8.4853D-01 6.3028D-02 Trust test= 9.97D-01 RLast= 2.10D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45194 R2 -0.00095 0.26841 R3 0.00126 -0.00018 0.44280 R4 0.00641 -0.00095 0.00126 0.45194 R5 0.00126 -0.00018 -0.00273 0.00126 0.44279 A1 -0.00644 0.03834 -0.00135 -0.00645 -0.00134 A2 0.00418 -0.02921 0.01103 0.00418 0.01103 A3 0.01191 0.06100 0.01150 0.01191 0.01150 A4 -0.00644 0.03834 -0.00134 -0.00644 -0.00134 A5 0.01191 0.06100 0.01150 0.01192 0.01150 A6 0.00418 -0.02921 0.01103 0.00418 0.01104 D1 -0.01150 -0.03291 -0.00174 -0.01150 -0.00174 D2 -0.00040 -0.00224 0.00036 -0.00040 0.00036 D3 -0.00040 -0.00224 0.00036 -0.00040 0.00036 D4 0.01069 0.02842 0.00245 0.01069 0.00245 A1 A2 A3 A4 A5 A1 0.16562 A2 -0.01713 0.12794 A3 -0.01320 -0.03939 0.17107 A4 0.00562 -0.01713 -0.01320 0.16561 A5 -0.01320 -0.03939 0.01107 -0.01321 0.17108 A6 -0.01712 -0.03207 -0.03939 -0.01712 -0.03940 D1 0.00418 -0.01037 -0.01599 0.00418 -0.01599 D2 0.00360 -0.00317 0.00116 0.00360 0.00116 D3 0.00361 -0.00318 0.00115 0.00361 0.00115 D4 0.00303 0.00402 0.01829 0.00303 0.01830 A6 D1 D2 D3 D4 A6 0.12793 D1 -0.01037 0.02298 D2 -0.00317 -0.00017 0.00288 D3 -0.00317 -0.00017 0.00058 0.00288 D4 0.00403 -0.02101 0.00133 0.00133 0.02597 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02796 0.05818 0.12675 0.16000 0.16000 Eigenvalues --- 0.19234 0.35584 0.44082 0.44553 0.44553 Eigenvalues --- 0.462891000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.79605713D-02 Quartic linear search produced a step of -0.00659. Iteration 1 RMS(Cart)= 0.00007472 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92046 -0.00000 -0.00000 0.00001 0.00001 1.92046 R2 2.75533 0.00000 -0.00001 0.00011 0.00010 2.75543 R3 1.93228 -0.00000 -0.00000 0.00000 0.00000 1.93228 R4 1.92046 -0.00000 -0.00000 0.00001 0.00001 1.92047 R5 1.93228 -0.00000 -0.00000 0.00000 0.00000 1.93229 A1 1.85443 0.00110 -0.00002 -0.00006 -0.00008 1.85435 A2 1.81748 0.00252 -0.00003 0.00004 0.00001 1.81749 A3 1.91987 0.00099 -0.00001 -0.00009 -0.00010 1.91977 A4 1.85443 0.00110 -0.00002 -0.00006 -0.00008 1.85435 A5 1.91987 0.00099 -0.00001 -0.00009 -0.00010 1.91977 A6 1.81748 0.00252 -0.00003 0.00004 0.00001 1.81749 D1 -2.87980 -0.00701 0.00000 0.00000 0.00000 -2.87979 D2 -0.92269 -0.00306 -0.00005 -0.00003 -0.00008 -0.92277 D3 -0.92268 -0.00306 -0.00005 -0.00002 -0.00008 -0.92276 D4 1.03442 0.00088 -0.00010 -0.00005 -0.00015 1.03427 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-9.975011D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0163 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4581 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0225 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0163 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0225 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.251 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 104.1341 -DE/DX = 0.0025 ! ! A3 A(3,2,5) 110.0005 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.2509 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 110.0006 -DE/DX = 0.001 ! ! A6 A(4,3,6) 104.1338 -DE/DX = 0.0025 ! ! D1 D(1,2,3,4) -165.0001 -DE/DX = -0.007 ! ! D2 D(1,2,3,6) -52.8662 -DE/DX = -0.0031 ! ! D3 D(5,2,3,4) -52.8659 -DE/DX = -0.0031 ! ! D4 D(5,2,3,6) 59.268 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293431 RMS(Int)= 0.00294758 Iteration 2 RMS(Cart)= 0.00001237 RMS(Int)= 0.00294756 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00294756 Iteration 1 RMS(Cart)= 0.00125413 RMS(Int)= 0.00126244 Iteration 2 RMS(Cart)= 0.00053695 RMS(Int)= 0.00140874 Iteration 3 RMS(Cart)= 0.00023016 RMS(Int)= 0.00154627 Iteration 4 RMS(Cart)= 0.00009871 RMS(Int)= 0.00161530 Iteration 5 RMS(Cart)= 0.00004234 RMS(Int)= 0.00164648 Iteration 6 RMS(Cart)= 0.00001817 RMS(Int)= 0.00166012 Iteration 7 RMS(Cart)= 0.00000779 RMS(Int)= 0.00166603 Iteration 8 RMS(Cart)= 0.00000334 RMS(Int)= 0.00166857 Iteration 9 RMS(Cart)= 0.00000143 RMS(Int)= 0.00166966 Iteration 10 RMS(Cart)= 0.00000062 RMS(Int)= 0.00167013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016014 -1.100268 0.585190 2 7 0 0.155070 -0.103180 0.488504 3 7 0 1.553915 0.103179 0.844510 4 1 0 1.657963 1.100268 1.011221 5 1 0 -0.449466 0.317466 1.197828 6 1 0 1.745820 -0.317465 1.756531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016269 0.000000 3 N 1.995046 1.458112 0.000000 4 H 2.797509 1.995045 1.016269 0.000000 5 H 1.604112 1.022520 2.045553 2.255850 0.000000 6 H 2.255854 2.045555 1.022522 1.604110 2.352565 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.8255384 24.4620846 23.3771623 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1964576907 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.34D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001024 0.000371 -0.004025 Rot= 1.000000 -0.000024 -0.000000 0.000096 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.907239073 A.U. after 8 cycles NFock= 8 Conv=0.47D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001683327 -0.001207797 -0.006783436 2 7 -0.002306976 0.000656543 0.006690011 3 7 -0.001171795 -0.000656526 0.006978405 4 1 0.001764216 0.001207803 -0.006763264 5 1 -0.000183070 0.000465672 -0.000111111 6 1 0.000214297 -0.000465695 -0.000010606 ------------------------------------------------------------------- Cartesian Forces: Max 0.006978405 RMS 0.003351266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007596687 RMS 0.002615970 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 197 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45194 R2 -0.00095 0.26841 R3 0.00126 -0.00018 0.44280 R4 0.00641 -0.00095 0.00126 0.45194 R5 0.00126 -0.00018 -0.00273 0.00126 0.44279 A1 -0.00644 0.03834 -0.00135 -0.00645 -0.00134 A2 0.00418 -0.02921 0.01103 0.00418 0.01103 A3 0.01191 0.06100 0.01150 0.01191 0.01150 A4 -0.00644 0.03834 -0.00134 -0.00644 -0.00134 A5 0.01191 0.06100 0.01150 0.01192 0.01150 A6 0.00418 -0.02921 0.01103 0.00418 0.01104 D1 -0.01150 -0.03291 -0.00174 -0.01150 -0.00174 D2 -0.00040 -0.00224 0.00036 -0.00040 0.00036 D3 -0.00040 -0.00224 0.00036 -0.00040 0.00036 D4 0.01069 0.02842 0.00245 0.01069 0.00245 A1 A2 A3 A4 A5 A1 0.16562 A2 -0.01713 0.12794 A3 -0.01320 -0.03939 0.17107 A4 0.00562 -0.01713 -0.01320 0.16561 A5 -0.01320 -0.03939 0.01107 -0.01321 0.17108 A6 -0.01712 -0.03207 -0.03939 -0.01712 -0.03940 D1 0.00418 -0.01037 -0.01599 0.00418 -0.01599 D2 0.00360 -0.00317 0.00116 0.00360 0.00116 D3 0.00361 -0.00318 0.00115 0.00361 0.00115 D4 0.00303 0.00402 0.01829 0.00303 0.01830 A6 D1 D2 D3 D4 A6 0.12793 D1 -0.01037 0.02298 D2 -0.00317 -0.00017 0.00288 D3 -0.00317 -0.00017 0.00058 0.00288 D4 0.00403 -0.02101 0.00133 0.00133 0.02597 ITU= 0 Eigenvalues --- 0.02804 0.05877 0.12656 0.16000 0.16000 Eigenvalues --- 0.19235 0.35573 0.44082 0.44553 0.44553 Eigenvalues --- 0.462901000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.61314714D-05 EMin= 2.80377559D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00445555 RMS(Int)= 0.00002136 Iteration 2 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000563 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92047 0.00026 0.00000 0.00010 0.00010 1.92057 R2 2.75543 0.00084 0.00000 0.00114 0.00114 2.75658 R3 1.93228 0.00022 0.00000 0.00008 0.00008 1.93236 R4 1.92047 0.00026 0.00000 0.00010 0.00010 1.92057 R5 1.93229 0.00022 0.00000 0.00008 0.00008 1.93237 A1 1.85160 0.00150 0.00000 0.00267 0.00266 1.85426 A2 1.81119 0.00280 0.00000 0.00503 0.00502 1.81621 A3 1.91729 0.00122 0.00000 0.00168 0.00167 1.91896 A4 1.85160 0.00150 0.00000 0.00267 0.00266 1.85426 A5 1.91729 0.00122 0.00000 0.00168 0.00167 1.91896 A6 1.81119 0.00280 0.00000 0.00503 0.00502 1.81621 D1 -2.86234 -0.00760 0.00000 0.00000 -0.00000 -2.86234 D2 -0.91514 -0.00306 0.00000 0.00791 0.00791 -0.90722 D3 -0.91513 -0.00306 0.00000 0.00791 0.00791 -0.90722 D4 1.03208 0.00147 0.00000 0.01582 0.01583 1.04791 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.007868 0.001800 NO RMS Displacement 0.004460 0.001200 NO Predicted change in Energy=-7.956852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016646 -1.102096 0.586424 2 7 0 0.154668 -0.104977 0.489897 3 7 0 1.553603 0.104976 0.845927 4 1 0 1.657929 1.102095 1.012608 5 1 0 -0.452248 0.320705 1.194230 6 1 0 1.749984 -0.320704 1.754700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016323 0.000000 3 N 1.997510 1.458717 0.000000 4 H 2.800766 1.997509 1.016323 0.000000 5 H 1.607339 1.022563 2.047264 2.257522 0.000000 6 H 2.257526 2.047266 1.022565 1.607337 2.361219 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.9213230 24.4407806 23.3317285 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1780694786 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.37D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000449 -0.002056 0.001770 Rot= 1.000000 0.000135 -0.000000 -0.000531 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.907247009 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001776468 -0.000925777 -0.006408792 2 7 -0.001840342 0.001290113 0.006389456 3 7 -0.001438004 -0.001290144 0.006491456 4 1 0.001503305 0.000925790 -0.006478756 5 1 0.000007945 -0.000001092 0.000005832 6 1 -0.000009372 0.000001110 0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.006491456 RMS 0.003179140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007082385 RMS 0.002416932 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 197 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.94D-06 DEPred=-7.96D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 8.4853D-01 6.3444D-02 Trust test= 9.97D-01 RLast= 2.11D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45194 R2 -0.00103 0.26791 R3 0.00129 -0.00017 0.44284 R4 0.00641 -0.00103 0.00128 0.45194 R5 0.00129 -0.00016 -0.00269 0.00128 0.44284 A1 -0.00643 0.03826 -0.00130 -0.00643 -0.00129 A2 0.00420 -0.02922 0.01107 0.00420 0.01108 A3 0.01195 0.06105 0.01155 0.01195 0.01156 A4 -0.00642 0.03826 -0.00129 -0.00643 -0.00129 A5 0.01195 0.06105 0.01155 0.01195 0.01156 A6 0.00420 -0.02922 0.01107 0.00420 0.01108 D1 -0.01155 -0.03293 -0.00184 -0.01155 -0.00184 D2 -0.00043 -0.00233 0.00034 -0.00043 0.00034 D3 -0.00043 -0.00233 0.00034 -0.00043 0.00034 D4 0.01070 0.02827 0.00252 0.01070 0.00252 A1 A2 A3 A4 A5 A1 0.16566 A2 -0.01709 0.12797 A3 -0.01313 -0.03933 0.17113 A4 0.00566 -0.01709 -0.01313 0.16565 A5 -0.01314 -0.03934 0.01114 -0.01314 0.17114 A6 -0.01708 -0.03203 -0.03934 -0.01708 -0.03935 D1 0.00407 -0.01046 -0.01611 0.00407 -0.01611 D2 0.00357 -0.00319 0.00114 0.00357 0.00114 D3 0.00358 -0.00319 0.00114 0.00358 0.00114 D4 0.00307 0.00408 0.01839 0.00307 0.01839 A6 D1 D2 D3 D4 A6 0.12796 D1 -0.01046 0.02319 D2 -0.00319 -0.00013 0.00287 D3 -0.00319 -0.00013 0.00057 0.00287 D4 0.00408 -0.02115 0.00128 0.00128 0.02601 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02805 0.05830 0.12658 0.16000 0.16000 Eigenvalues --- 0.19226 0.35555 0.44089 0.44553 0.44553 Eigenvalues --- 0.462931000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.80498089D-02 Quartic linear search produced a step of -0.00639. Iteration 1 RMS(Cart)= 0.00007470 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92057 0.00000 -0.00000 0.00001 0.00001 1.92058 R2 2.75658 0.00000 -0.00001 0.00011 0.00011 2.75668 R3 1.93236 -0.00000 -0.00000 0.00000 0.00000 1.93237 R4 1.92057 -0.00000 -0.00000 0.00001 0.00001 1.92058 R5 1.93237 -0.00000 -0.00000 0.00000 0.00000 1.93237 A1 1.85426 0.00111 -0.00002 -0.00006 -0.00008 1.85418 A2 1.81621 0.00255 -0.00003 0.00004 0.00001 1.81622 A3 1.91896 0.00100 -0.00001 -0.00009 -0.00010 1.91885 A4 1.85426 0.00111 -0.00002 -0.00006 -0.00008 1.85418 A5 1.91896 0.00100 -0.00001 -0.00009 -0.00010 1.91886 A6 1.81621 0.00255 -0.00003 0.00004 0.00001 1.81622 D1 -2.86234 -0.00708 0.00000 0.00000 0.00000 -2.86234 D2 -0.90722 -0.00310 -0.00005 -0.00002 -0.00007 -0.90730 D3 -0.90722 -0.00310 -0.00005 -0.00002 -0.00007 -0.90729 D4 1.04791 0.00089 -0.00010 -0.00005 -0.00015 1.04776 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.027382D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0163 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0226 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0163 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0226 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.2413 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 104.0612 -DE/DX = 0.0026 ! ! A3 A(3,2,5) 109.9482 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.2412 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 109.9482 -DE/DX = 0.001 ! ! A6 A(4,3,6) 104.0609 -DE/DX = 0.0026 ! ! D1 D(1,2,3,4) -164.0001 -DE/DX = -0.0071 ! ! D2 D(1,2,3,6) -51.98 -DE/DX = -0.0031 ! ! D3 D(5,2,3,4) -51.9796 -DE/DX = -0.0031 ! ! D4 D(5,2,3,6) 60.0406 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293477 RMS(Int)= 0.00294891 Iteration 2 RMS(Cart)= 0.00001238 RMS(Int)= 0.00294888 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00294888 Iteration 1 RMS(Cart)= 0.00125544 RMS(Int)= 0.00126412 Iteration 2 RMS(Cart)= 0.00053798 RMS(Int)= 0.00141065 Iteration 3 RMS(Cart)= 0.00023081 RMS(Int)= 0.00154853 Iteration 4 RMS(Cart)= 0.00009908 RMS(Int)= 0.00161780 Iteration 5 RMS(Cart)= 0.00004254 RMS(Int)= 0.00164912 Iteration 6 RMS(Cart)= 0.00001827 RMS(Int)= 0.00166284 Iteration 7 RMS(Cart)= 0.00000784 RMS(Int)= 0.00166878 Iteration 8 RMS(Cart)= 0.00000337 RMS(Int)= 0.00167134 Iteration 9 RMS(Cart)= 0.00000145 RMS(Int)= 0.00167244 Iteration 10 RMS(Cart)= 0.00000062 RMS(Int)= 0.00167291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015820 -1.100930 0.592053 2 7 0 0.155412 -0.104686 0.486687 3 7 0 1.554484 0.104685 0.842751 4 1 0 1.654512 1.100929 1.017156 5 1 0 -0.449210 0.321006 1.192985 6 1 0 1.747910 -0.321005 1.752155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016329 0.000000 3 N 1.995547 1.458773 0.000000 4 H 2.796231 1.995547 1.016330 0.000000 5 H 1.603387 1.022565 2.045543 2.250521 0.000000 6 H 2.250525 2.045545 1.022566 1.603385 2.356308 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.7489452 24.4573592 23.3568842 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1878805598 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.32D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001024 0.000346 -0.004023 Rot= 1.000000 -0.000023 -0.000000 0.000089 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.907021692 A.U. after 8 cycles NFock= 8 Conv=0.48D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001709585 -0.001279095 -0.006841692 2 7 -0.002336803 0.000750603 0.006753551 3 7 -0.001175988 -0.000750606 0.007048525 4 1 0.001769031 0.001279114 -0.006827010 5 1 -0.000182537 0.000467136 -0.000117204 6 1 0.000216713 -0.000467152 -0.000016171 ------------------------------------------------------------------- Cartesian Forces: Max 0.007048525 RMS 0.003387350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007671566 RMS 0.002642345 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 198 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45194 R2 -0.00103 0.26791 R3 0.00129 -0.00017 0.44284 R4 0.00641 -0.00103 0.00128 0.45194 R5 0.00129 -0.00016 -0.00269 0.00128 0.44284 A1 -0.00643 0.03826 -0.00130 -0.00643 -0.00129 A2 0.00420 -0.02922 0.01107 0.00420 0.01108 A3 0.01195 0.06105 0.01155 0.01195 0.01156 A4 -0.00642 0.03826 -0.00129 -0.00643 -0.00129 A5 0.01195 0.06105 0.01155 0.01195 0.01156 A6 0.00420 -0.02922 0.01107 0.00420 0.01108 D1 -0.01155 -0.03293 -0.00184 -0.01155 -0.00184 D2 -0.00043 -0.00233 0.00034 -0.00043 0.00034 D3 -0.00043 -0.00233 0.00034 -0.00043 0.00034 D4 0.01070 0.02827 0.00252 0.01070 0.00252 A1 A2 A3 A4 A5 A1 0.16566 A2 -0.01709 0.12797 A3 -0.01313 -0.03933 0.17113 A4 0.00566 -0.01709 -0.01313 0.16565 A5 -0.01314 -0.03934 0.01114 -0.01314 0.17114 A6 -0.01708 -0.03203 -0.03934 -0.01708 -0.03935 D1 0.00407 -0.01046 -0.01611 0.00407 -0.01611 D2 0.00357 -0.00319 0.00114 0.00357 0.00114 D3 0.00358 -0.00319 0.00114 0.00358 0.00114 D4 0.00307 0.00408 0.01839 0.00307 0.01839 A6 D1 D2 D3 D4 A6 0.12796 D1 -0.01046 0.02319 D2 -0.00319 -0.00013 0.00287 D3 -0.00319 -0.00013 0.00057 0.00287 D4 0.00408 -0.02115 0.00128 0.00128 0.02601 ITU= 0 Eigenvalues --- 0.02813 0.05889 0.12639 0.16000 0.16000 Eigenvalues --- 0.19227 0.35544 0.44090 0.44553 0.44553 Eigenvalues --- 0.462941000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.63534810D-05 EMin= 2.81276011D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00449066 RMS(Int)= 0.00002168 Iteration 2 RMS(Cart)= 0.00001777 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000570 Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92058 0.00026 0.00000 0.00010 0.00010 1.92068 R2 2.75668 0.00084 0.00000 0.00115 0.00115 2.75783 R3 1.93237 0.00022 0.00000 0.00007 0.00007 1.93244 R4 1.92058 0.00026 0.00000 0.00010 0.00010 1.92068 R5 1.93237 0.00022 0.00000 0.00007 0.00007 1.93244 A1 1.85143 0.00151 0.00000 0.00269 0.00269 1.85412 A2 1.80991 0.00283 0.00000 0.00507 0.00506 1.81497 A3 1.91637 0.00123 0.00000 0.00169 0.00168 1.91805 A4 1.85143 0.00151 0.00000 0.00269 0.00269 1.85412 A5 1.91637 0.00123 0.00000 0.00168 0.00168 1.91805 A6 1.80991 0.00283 0.00000 0.00507 0.00506 1.81496 D1 -2.84489 -0.00767 0.00000 0.00000 -0.00000 -2.84489 D2 -0.89966 -0.00309 0.00000 0.00796 0.00797 -0.89169 D3 -0.89965 -0.00309 0.00000 0.00796 0.00797 -0.89169 D4 1.04557 0.00148 0.00000 0.01592 0.01593 1.06151 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.007949 0.001800 NO RMS Displacement 0.004495 0.001200 NO Predicted change in Energy=-8.065440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016477 -1.102760 0.593301 2 7 0 0.155006 -0.106487 0.488107 3 7 0 1.554161 0.106486 0.844192 4 1 0 1.654493 1.102759 1.018567 5 1 0 -0.452012 0.324245 1.189332 6 1 0 1.752117 -0.324243 1.750286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016382 0.000000 3 N 1.998030 1.459380 0.000000 4 H 2.799518 1.998030 1.016382 0.000000 5 H 1.606638 1.022603 2.047259 2.252245 0.000000 6 H 2.252249 2.047260 1.022604 1.606635 2.365034 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.8465240 24.4360411 23.3111721 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1694496907 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.35D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000458 -0.002060 0.001803 Rot= 1.000000 0.000135 -0.000000 -0.000532 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.907029738 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001802594 -0.000992927 -0.006463210 2 7 -0.001870953 0.001382761 0.006442711 3 7 -0.001436569 -0.001382803 0.006552892 4 1 0.001506384 0.000992932 -0.006539056 5 1 0.000008048 -0.000000925 0.000005841 6 1 -0.000009505 0.000000963 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.006552892 RMS 0.003213342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007150550 RMS 0.002440989 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 198 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.05D-06 DEPred=-8.07D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 8.4853D-01 6.3876D-02 Trust test= 9.98D-01 RLast= 2.13D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45194 R2 -0.00110 0.26742 R3 0.00131 -0.00015 0.44289 R4 0.00641 -0.00110 0.00131 0.45194 R5 0.00131 -0.00014 -0.00264 0.00131 0.44288 A1 -0.00641 0.03819 -0.00124 -0.00642 -0.00124 A2 0.00422 -0.02923 0.01111 0.00422 0.01112 A3 0.01199 0.06111 0.01161 0.01199 0.01161 A4 -0.00641 0.03819 -0.00124 -0.00642 -0.00124 A5 0.01199 0.06111 0.01161 0.01199 0.01161 A6 0.00422 -0.02923 0.01112 0.00422 0.01112 D1 -0.01161 -0.03296 -0.00193 -0.01161 -0.00194 D2 -0.00045 -0.00242 0.00032 -0.00045 0.00032 D3 -0.00045 -0.00242 0.00032 -0.00045 0.00032 D4 0.01071 0.02812 0.00258 0.01070 0.00258 A1 A2 A3 A4 A5 A1 0.16570 A2 -0.01705 0.12801 A3 -0.01306 -0.03928 0.17120 A4 0.00570 -0.01705 -0.01306 0.16569 A5 -0.01307 -0.03929 0.01120 -0.01307 0.17121 A6 -0.01704 -0.03199 -0.03929 -0.01704 -0.03929 D1 0.00396 -0.01055 -0.01623 0.00396 -0.01623 D2 0.00353 -0.00321 0.00113 0.00354 0.00113 D3 0.00354 -0.00321 0.00112 0.00354 0.00112 D4 0.00311 0.00413 0.01848 0.00312 0.01848 A6 D1 D2 D3 D4 A6 0.12800 D1 -0.01056 0.02341 D2 -0.00321 -0.00009 0.00287 D3 -0.00321 -0.00009 0.00057 0.00287 D4 0.00413 -0.02129 0.00122 0.00122 0.02604 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02813 0.05841 0.12642 0.16000 0.16000 Eigenvalues --- 0.19218 0.35528 0.44096 0.44553 0.44553 Eigenvalues --- 0.462971000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.81299970D-02 Quartic linear search produced a step of -0.00618. Iteration 1 RMS(Cart)= 0.00007469 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92068 0.00000 -0.00000 0.00001 0.00001 1.92069 R2 2.75783 0.00000 -0.00001 0.00011 0.00011 2.75793 R3 1.93244 -0.00000 -0.00000 0.00000 0.00000 1.93244 R4 1.92068 0.00000 -0.00000 0.00001 0.00001 1.92069 R5 1.93244 -0.00000 -0.00000 0.00000 0.00000 1.93244 A1 1.85412 0.00112 -0.00002 -0.00006 -0.00008 1.85404 A2 1.81497 0.00258 -0.00003 0.00004 0.00001 1.81498 A3 1.91805 0.00101 -0.00001 -0.00009 -0.00010 1.91795 A4 1.85412 0.00112 -0.00002 -0.00006 -0.00008 1.85404 A5 1.91805 0.00101 -0.00001 -0.00009 -0.00010 1.91795 A6 1.81496 0.00258 -0.00003 0.00004 0.00001 1.81498 D1 -2.84489 -0.00715 0.00000 0.00000 0.00000 -2.84489 D2 -0.89169 -0.00313 -0.00005 -0.00002 -0.00007 -0.89177 D3 -0.89169 -0.00313 -0.00005 -0.00002 -0.00007 -0.89176 D4 1.06151 0.00089 -0.00010 -0.00005 -0.00015 1.06136 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.057412D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0164 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0226 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0164 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0226 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.2333 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 103.9901 -DE/DX = 0.0026 ! ! A3 A(3,2,5) 109.8964 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.2333 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 109.8964 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.9898 -DE/DX = 0.0026 ! ! D1 D(1,2,3,4) -163.0001 -DE/DX = -0.0072 ! ! D2 D(1,2,3,6) -51.0903 -DE/DX = -0.0031 ! ! D3 D(5,2,3,4) -51.0899 -DE/DX = -0.0031 ! ! D4 D(5,2,3,6) 60.8199 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293523 RMS(Int)= 0.00295019 Iteration 2 RMS(Cart)= 0.00001239 RMS(Int)= 0.00295016 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00295016 Iteration 1 RMS(Cart)= 0.00125672 RMS(Int)= 0.00126575 Iteration 2 RMS(Cart)= 0.00053899 RMS(Int)= 0.00141250 Iteration 3 RMS(Cart)= 0.00023144 RMS(Int)= 0.00155072 Iteration 4 RMS(Cart)= 0.00009943 RMS(Int)= 0.00162022 Iteration 5 RMS(Cart)= 0.00004273 RMS(Int)= 0.00165168 Iteration 6 RMS(Cart)= 0.00001836 RMS(Int)= 0.00166547 Iteration 7 RMS(Cart)= 0.00000789 RMS(Int)= 0.00167144 Iteration 8 RMS(Cart)= 0.00000339 RMS(Int)= 0.00167402 Iteration 9 RMS(Cart)= 0.00000146 RMS(Int)= 0.00167513 Iteration 10 RMS(Cart)= 0.00000063 RMS(Int)= 0.00167560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015635 -1.101540 0.598932 2 7 0 0.155752 -0.106217 0.484899 3 7 0 1.555040 0.106216 0.841017 4 1 0 1.651061 1.101539 1.023110 5 1 0 -0.448983 0.324531 1.188085 6 1 0 1.750053 -0.324530 1.747742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016388 0.000000 3 N 1.996070 1.459436 0.000000 4 H 2.794881 1.996070 1.016388 0.000000 5 H 1.602676 1.022604 2.045538 2.245250 0.000000 6 H 2.245253 2.045539 1.022606 1.602674 2.360140 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.6748335 24.4522994 23.3365582 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1792675197 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.29D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001023 0.000321 -0.004021 Rot= 1.000000 -0.000021 -0.000000 0.000083 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.906802174 A.U. after 8 cycles NFock= 8 Conv=0.51D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001734774 -0.001350686 -0.006894140 2 7 -0.002365634 0.000845265 0.006811329 3 7 -0.001178303 -0.000845298 0.007113117 4 1 0.001772011 0.001350717 -0.006885160 5 1 -0.000182022 0.000468503 -0.000123370 6 1 0.000219172 -0.000468501 -0.000021777 ------------------------------------------------------------------- Cartesian Forces: Max 0.007113117 RMS 0.003421119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007740963 RMS 0.002666847 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 199 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45194 R2 -0.00110 0.26742 R3 0.00131 -0.00015 0.44289 R4 0.00641 -0.00110 0.00131 0.45194 R5 0.00131 -0.00014 -0.00264 0.00131 0.44288 A1 -0.00641 0.03819 -0.00124 -0.00642 -0.00124 A2 0.00422 -0.02923 0.01111 0.00422 0.01112 A3 0.01199 0.06111 0.01161 0.01199 0.01161 A4 -0.00641 0.03819 -0.00124 -0.00642 -0.00124 A5 0.01199 0.06111 0.01161 0.01199 0.01161 A6 0.00422 -0.02923 0.01112 0.00422 0.01112 D1 -0.01161 -0.03296 -0.00193 -0.01161 -0.00194 D2 -0.00045 -0.00242 0.00032 -0.00045 0.00032 D3 -0.00045 -0.00242 0.00032 -0.00045 0.00032 D4 0.01071 0.02812 0.00258 0.01070 0.00258 A1 A2 A3 A4 A5 A1 0.16570 A2 -0.01705 0.12801 A3 -0.01306 -0.03928 0.17120 A4 0.00570 -0.01705 -0.01306 0.16569 A5 -0.01307 -0.03929 0.01120 -0.01307 0.17121 A6 -0.01704 -0.03199 -0.03929 -0.01704 -0.03929 D1 0.00396 -0.01055 -0.01623 0.00396 -0.01623 D2 0.00353 -0.00321 0.00113 0.00354 0.00113 D3 0.00354 -0.00321 0.00112 0.00354 0.00112 D4 0.00311 0.00413 0.01848 0.00312 0.01848 A6 D1 D2 D3 D4 A6 0.12800 D1 -0.01056 0.02341 D2 -0.00321 -0.00009 0.00287 D3 -0.00321 -0.00009 0.00057 0.00287 D4 0.00413 -0.02129 0.00122 0.00122 0.02604 ITU= 0 Eigenvalues --- 0.02821 0.05900 0.12623 0.16000 0.16000 Eigenvalues --- 0.19219 0.35516 0.44097 0.44553 0.44553 Eigenvalues --- 0.462981000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.65797910D-05 EMin= 2.82083889D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00452699 RMS(Int)= 0.00002202 Iteration 2 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000576 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92070 0.00026 0.00000 0.00010 0.00010 1.92079 R2 2.75793 0.00084 0.00000 0.00115 0.00115 2.75908 R3 1.93244 0.00022 0.00000 0.00006 0.00006 1.93250 R4 1.92070 0.00026 0.00000 0.00010 0.00010 1.92079 R5 1.93244 0.00022 0.00000 0.00006 0.00006 1.93251 A1 1.85130 0.00152 0.00000 0.00272 0.00271 1.85401 A2 1.80866 0.00286 0.00000 0.00511 0.00510 1.81376 A3 1.91547 0.00124 0.00000 0.00169 0.00169 1.91716 A4 1.85130 0.00152 0.00000 0.00272 0.00271 1.85401 A5 1.91547 0.00124 0.00000 0.00169 0.00169 1.91716 A6 1.80866 0.00286 0.00000 0.00511 0.00510 1.81376 D1 -2.82743 -0.00774 0.00000 0.00000 -0.00000 -2.82744 D2 -0.88413 -0.00313 0.00000 0.00802 0.00802 -0.87611 D3 -0.88412 -0.00313 0.00000 0.00802 0.00802 -0.87610 D4 1.05919 0.00149 0.00000 0.01603 0.01604 1.07523 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.008031 0.001800 NO RMS Displacement 0.004531 0.001200 NO Predicted change in Energy=-8.176184D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016317 -1.103371 0.600196 2 7 0 0.155343 -0.108022 0.486347 3 7 0 1.554707 0.108021 0.842486 4 1 0 1.651057 1.103371 1.024546 5 1 0 -0.451804 0.327769 1.184377 6 1 0 1.754303 -0.327767 1.745834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016439 0.000000 3 N 1.998573 1.460044 0.000000 4 H 2.798200 1.998573 1.016440 0.000000 5 H 1.605951 1.022637 2.047258 2.247027 0.000000 6 H 2.247030 2.047259 1.022638 1.605949 2.368939 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.7742661 24.4309767 23.2905710 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1607986416 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.33D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000467 -0.002064 0.001838 Rot= 1.000000 0.000136 -0.000000 -0.000533 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.906810333 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001827575 -0.001060290 -0.006511735 2 7 -0.001900539 0.001475687 0.006490052 3 7 -0.001433205 -0.001475747 0.006608647 4 1 0.001507657 0.001060284 -0.006593648 5 1 0.000008152 -0.000000748 0.000005840 6 1 -0.000009639 0.000000814 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.006608647 RMS 0.003245143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007213081 RMS 0.002463108 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 199 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.16D-06 DEPred=-8.18D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 8.4853D-01 6.4325D-02 Trust test= 9.98D-01 RLast= 2.14D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45194 R2 -0.00118 0.26696 R3 0.00134 -0.00012 0.44293 R4 0.00641 -0.00117 0.00133 0.45194 R5 0.00134 -0.00012 -0.00260 0.00134 0.44293 A1 -0.00640 0.03812 -0.00119 -0.00641 -0.00119 A2 0.00424 -0.02923 0.01115 0.00424 0.01116 A3 0.01202 0.06117 0.01166 0.01203 0.01167 A4 -0.00640 0.03812 -0.00119 -0.00641 -0.00119 A5 0.01202 0.06117 0.01166 0.01203 0.01167 A6 0.00424 -0.02923 0.01116 0.00424 0.01116 D1 -0.01166 -0.03299 -0.00203 -0.01166 -0.00204 D2 -0.00047 -0.00250 0.00030 -0.00047 0.00030 D3 -0.00048 -0.00251 0.00031 -0.00048 0.00031 D4 0.01071 0.02798 0.00265 0.01071 0.00265 A1 A2 A3 A4 A5 A1 0.16573 A2 -0.01700 0.12805 A3 -0.01300 -0.03923 0.17126 A4 0.00573 -0.01701 -0.01300 0.16573 A5 -0.01300 -0.03923 0.01127 -0.01300 0.17127 A6 -0.01699 -0.03196 -0.03924 -0.01700 -0.03924 D1 0.00385 -0.01065 -0.01635 0.00385 -0.01636 D2 0.00350 -0.00323 0.00111 0.00350 0.00111 D3 0.00351 -0.00324 0.00110 0.00351 0.00110 D4 0.00315 0.00418 0.01857 0.00315 0.01857 A6 D1 D2 D3 D4 A6 0.12804 D1 -0.01065 0.02364 D2 -0.00323 -0.00005 0.00286 D3 -0.00324 -0.00004 0.00056 0.00286 D4 0.00418 -0.02143 0.00117 0.00117 0.02606 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02820 0.05853 0.12626 0.16000 0.16000 Eigenvalues --- 0.19209 0.35502 0.44103 0.44553 0.44553 Eigenvalues --- 0.463011000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.82010831D-02 Quartic linear search produced a step of -0.00597. Iteration 1 RMS(Cart)= 0.00007466 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92079 0.00000 -0.00000 0.00001 0.00001 1.92080 R2 2.75908 0.00000 -0.00001 0.00011 0.00011 2.75919 R3 1.93250 -0.00000 -0.00000 0.00000 0.00000 1.93251 R4 1.92079 0.00000 -0.00000 0.00001 0.00001 1.92080 R5 1.93251 -0.00000 -0.00000 0.00000 0.00000 1.93251 A1 1.85401 0.00113 -0.00002 -0.00006 -0.00008 1.85393 A2 1.81376 0.00261 -0.00003 0.00005 0.00001 1.81378 A3 1.91716 0.00101 -0.00001 -0.00009 -0.00010 1.91705 A4 1.85401 0.00113 -0.00002 -0.00006 -0.00008 1.85393 A5 1.91716 0.00101 -0.00001 -0.00009 -0.00010 1.91705 A6 1.81376 0.00261 -0.00003 0.00005 0.00001 1.81377 D1 -2.82744 -0.00721 0.00000 0.00000 0.00000 -2.82743 D2 -0.87611 -0.00316 -0.00005 -0.00002 -0.00007 -0.87618 D3 -0.87610 -0.00316 -0.00005 -0.00002 -0.00007 -0.87617 D4 1.07523 0.00090 -0.00010 -0.00005 -0.00014 1.07509 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.087559D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0164 -DE/DX = 0.0 ! ! R2 R(2,3) 1.46 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0226 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0164 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0226 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.227 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 103.9209 -DE/DX = 0.0026 ! ! A3 A(3,2,5) 109.8452 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.227 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 109.8452 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.9205 -DE/DX = 0.0026 ! ! D1 D(1,2,3,4) -162.0001 -DE/DX = -0.0072 ! ! D2 D(1,2,3,6) -50.1971 -DE/DX = -0.0032 ! ! D3 D(5,2,3,4) -50.1968 -DE/DX = -0.0032 ! ! D4 D(5,2,3,6) 61.6062 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293570 RMS(Int)= 0.00295142 Iteration 2 RMS(Cart)= 0.00001241 RMS(Int)= 0.00295140 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00295140 Iteration 1 RMS(Cart)= 0.00125796 RMS(Int)= 0.00126733 Iteration 2 RMS(Cart)= 0.00053997 RMS(Int)= 0.00141428 Iteration 3 RMS(Cart)= 0.00023205 RMS(Int)= 0.00155282 Iteration 4 RMS(Cart)= 0.00009977 RMS(Int)= 0.00162256 Iteration 5 RMS(Cart)= 0.00004291 RMS(Int)= 0.00165414 Iteration 6 RMS(Cart)= 0.00001846 RMS(Int)= 0.00166800 Iteration 7 RMS(Cart)= 0.00000794 RMS(Int)= 0.00167401 Iteration 8 RMS(Cart)= 0.00000341 RMS(Int)= 0.00167660 Iteration 9 RMS(Cart)= 0.00000147 RMS(Int)= 0.00167772 Iteration 10 RMS(Cart)= 0.00000063 RMS(Int)= 0.00167820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015459 -1.102097 0.605828 2 7 0 0.156091 -0.107773 0.483142 3 7 0 1.555582 0.107773 0.839312 4 1 0 1.647611 1.102097 1.029084 5 1 0 -0.448786 0.328041 1.183127 6 1 0 1.752250 -0.328039 1.743293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016446 0.000000 3 N 1.996615 1.460100 0.000000 4 H 2.793460 1.996615 1.016446 0.000000 5 H 1.601980 1.022639 2.045536 2.240039 0.000000 6 H 2.240042 2.045537 1.022640 1.601978 2.364061 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.6032491 24.4469164 23.3161859 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1706231470 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.27D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001023 0.000296 -0.004018 Rot= 1.000000 -0.000019 -0.000000 0.000077 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.906580698 A.U. after 8 cycles NFock= 8 Conv=0.55D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001758839 -0.001422403 -0.006940618 2 7 -0.002393405 0.000940307 0.006863186 3 7 -0.001178714 -0.000940376 0.007172003 4 1 0.001773128 0.001422440 -0.006937542 5 1 -0.000181522 0.000469773 -0.000129605 6 1 0.000221673 -0.000469741 -0.000027424 ------------------------------------------------------------------- Cartesian Forces: Max 0.007172003 RMS 0.003452486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007804700 RMS 0.002689413 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 200 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45194 R2 -0.00118 0.26696 R3 0.00134 -0.00012 0.44293 R4 0.00641 -0.00117 0.00133 0.45194 R5 0.00134 -0.00012 -0.00260 0.00134 0.44293 A1 -0.00640 0.03812 -0.00119 -0.00641 -0.00119 A2 0.00424 -0.02923 0.01115 0.00424 0.01116 A3 0.01202 0.06117 0.01166 0.01203 0.01167 A4 -0.00640 0.03812 -0.00119 -0.00641 -0.00119 A5 0.01202 0.06117 0.01166 0.01203 0.01167 A6 0.00424 -0.02923 0.01116 0.00424 0.01116 D1 -0.01166 -0.03299 -0.00203 -0.01166 -0.00204 D2 -0.00047 -0.00250 0.00030 -0.00047 0.00030 D3 -0.00048 -0.00251 0.00031 -0.00048 0.00031 D4 0.01071 0.02798 0.00265 0.01071 0.00265 A1 A2 A3 A4 A5 A1 0.16573 A2 -0.01700 0.12805 A3 -0.01300 -0.03923 0.17126 A4 0.00573 -0.01701 -0.01300 0.16573 A5 -0.01300 -0.03923 0.01127 -0.01300 0.17127 A6 -0.01699 -0.03196 -0.03924 -0.01700 -0.03924 D1 0.00385 -0.01065 -0.01635 0.00385 -0.01636 D2 0.00350 -0.00323 0.00111 0.00350 0.00111 D3 0.00351 -0.00324 0.00110 0.00351 0.00110 D4 0.00315 0.00418 0.01857 0.00315 0.01857 A6 D1 D2 D3 D4 A6 0.12804 D1 -0.01065 0.02364 D2 -0.00323 -0.00005 0.00286 D3 -0.00324 -0.00004 0.00056 0.00286 D4 0.00418 -0.02143 0.00117 0.00117 0.02606 ITU= 0 Eigenvalues --- 0.02828 0.05911 0.12607 0.16000 0.16000 Eigenvalues --- 0.19211 0.35490 0.44104 0.44553 0.44553 Eigenvalues --- 0.463021000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68103929D-05 EMin= 2.82800663D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00456454 RMS(Int)= 0.00002236 Iteration 2 RMS(Cart)= 0.00001822 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000584 Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92080 0.00026 0.00000 0.00009 0.00009 1.92090 R2 2.75919 0.00083 0.00000 0.00115 0.00115 2.76034 R3 1.93251 0.00022 0.00000 0.00005 0.00005 1.93256 R4 1.92080 0.00026 0.00000 0.00009 0.00009 1.92090 R5 1.93251 0.00022 0.00000 0.00005 0.00005 1.93256 A1 1.85119 0.00154 0.00000 0.00274 0.00274 1.85393 A2 1.80744 0.00289 0.00000 0.00516 0.00514 1.81259 A3 1.91458 0.00125 0.00000 0.00170 0.00170 1.91628 A4 1.85119 0.00154 0.00000 0.00275 0.00274 1.85393 A5 1.91458 0.00125 0.00000 0.00170 0.00170 1.91628 A6 1.80744 0.00289 0.00000 0.00516 0.00514 1.81258 D1 -2.80998 -0.00780 0.00000 0.00000 -0.00000 -2.80998 D2 -0.86853 -0.00315 0.00000 0.00807 0.00808 -0.86045 D3 -0.86852 -0.00315 0.00000 0.00807 0.00808 -0.86045 D4 1.07293 0.00150 0.00000 0.01614 0.01615 1.08908 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.008115 0.001800 NO RMS Displacement 0.004569 0.001200 NO Predicted change in Energy=-8.289083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016167 -1.103932 0.607107 2 7 0 0.155678 -0.109583 0.484619 3 7 0 1.555239 0.109583 0.840807 4 1 0 1.647622 1.103931 1.030545 5 1 0 -0.451627 0.331277 1.179363 6 1 0 1.756544 -0.331276 1.741345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016495 0.000000 3 N 1.999137 1.460710 0.000000 4 H 2.796811 1.999137 1.016496 0.000000 5 H 1.605281 1.022666 2.047261 2.241871 0.000000 6 H 2.241873 2.047261 1.022667 1.605278 2.372935 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.7045929 24.4255989 23.2699277 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1521211209 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.31D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000476 -0.002068 0.001873 Rot= 1.000000 0.000136 0.000000 -0.000534 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.906588971 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001851352 -0.001127690 -0.006554205 2 7 -0.001929037 0.001568659 0.006531319 3 7 -0.001427896 -0.001568740 0.006658548 4 1 0.001507098 0.001127672 -0.006642361 5 1 0.000008256 -0.000000562 0.000005830 6 1 -0.000009774 0.000000662 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.006658548 RMS 0.003274455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007269802 RMS 0.002483227 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 200 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.27D-06 DEPred=-8.29D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 8.4853D-01 6.4791D-02 Trust test= 9.98D-01 RLast= 2.16D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45194 R2 -0.00125 0.26651 R3 0.00136 -0.00010 0.44297 R4 0.00641 -0.00125 0.00136 0.45194 R5 0.00136 -0.00009 -0.00255 0.00136 0.44297 A1 -0.00639 0.03805 -0.00114 -0.00640 -0.00114 A2 0.00425 -0.02924 0.01119 0.00426 0.01120 A3 0.01206 0.06123 0.01171 0.01206 0.01172 A4 -0.00639 0.03805 -0.00114 -0.00639 -0.00114 A5 0.01206 0.06123 0.01171 0.01206 0.01172 A6 0.00425 -0.02924 0.01120 0.00426 0.01121 D1 -0.01171 -0.03303 -0.00214 -0.01171 -0.00214 D2 -0.00050 -0.00260 0.00029 -0.00050 0.00029 D3 -0.00050 -0.00260 0.00029 -0.00050 0.00029 D4 0.01071 0.02783 0.00271 0.01071 0.00271 A1 A2 A3 A4 A5 A1 0.16577 A2 -0.01696 0.12809 A3 -0.01293 -0.03918 0.17133 A4 0.00577 -0.01696 -0.01293 0.16577 A5 -0.01293 -0.03918 0.01133 -0.01293 0.17134 A6 -0.01695 -0.03192 -0.03918 -0.01696 -0.03919 D1 0.00374 -0.01074 -0.01648 0.00374 -0.01648 D2 0.00346 -0.00326 0.00109 0.00346 0.00109 D3 0.00347 -0.00326 0.00109 0.00347 0.00109 D4 0.00319 0.00423 0.01866 0.00319 0.01866 A6 D1 D2 D3 D4 A6 0.12808 D1 -0.01074 0.02387 D2 -0.00326 -0.00000 0.00285 D3 -0.00326 0.00000 0.00055 0.00285 D4 0.00423 -0.02157 0.00111 0.00111 0.02609 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02826 0.05864 0.12610 0.16000 0.16000 Eigenvalues --- 0.19201 0.35478 0.44110 0.44553 0.44553 Eigenvalues --- 0.463051000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.82630110D-02 Quartic linear search produced a step of -0.00575. Iteration 1 RMS(Cart)= 0.00007463 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92090 0.00000 -0.00000 0.00001 0.00001 1.92090 R2 2.76034 0.00000 -0.00001 0.00011 0.00011 2.76045 R3 1.93256 -0.00000 -0.00000 0.00000 0.00000 1.93256 R4 1.92090 0.00000 -0.00000 0.00001 0.00001 1.92091 R5 1.93256 -0.00000 -0.00000 0.00000 0.00000 1.93256 A1 1.85393 0.00113 -0.00002 -0.00006 -0.00008 1.85385 A2 1.81259 0.00264 -0.00003 0.00005 0.00002 1.81260 A3 1.91628 0.00102 -0.00001 -0.00010 -0.00011 1.91617 A4 1.85393 0.00113 -0.00002 -0.00006 -0.00008 1.85385 A5 1.91628 0.00102 -0.00001 -0.00010 -0.00011 1.91617 A6 1.81258 0.00264 -0.00003 0.00005 0.00002 1.81260 D1 -2.80998 -0.00727 0.00000 0.00000 0.00000 -2.80998 D2 -0.86045 -0.00318 -0.00005 -0.00002 -0.00007 -0.86052 D3 -0.86045 -0.00318 -0.00005 -0.00002 -0.00007 -0.86051 D4 1.08908 0.00090 -0.00009 -0.00004 -0.00014 1.08894 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.117792D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0165 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4607 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0227 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0165 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0227 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.2224 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 103.8536 -DE/DX = 0.0026 ! ! A3 A(3,2,5) 109.7945 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.2224 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 109.7945 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.8533 -DE/DX = 0.0026 ! ! D1 D(1,2,3,4) -161.0001 -DE/DX = -0.0073 ! ! D2 D(1,2,3,6) -49.3004 -DE/DX = -0.0032 ! ! D3 D(5,2,3,4) -49.3 -DE/DX = -0.0032 ! ! D4 D(5,2,3,6) 62.3998 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293618 RMS(Int)= 0.00295260 Iteration 2 RMS(Cart)= 0.00001242 RMS(Int)= 0.00295258 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00295258 Iteration 1 RMS(Cart)= 0.00125916 RMS(Int)= 0.00126884 Iteration 2 RMS(Cart)= 0.00054091 RMS(Int)= 0.00141599 Iteration 3 RMS(Cart)= 0.00023264 RMS(Int)= 0.00155485 Iteration 4 RMS(Cart)= 0.00010011 RMS(Int)= 0.00162480 Iteration 5 RMS(Cart)= 0.00004309 RMS(Int)= 0.00165651 Iteration 6 RMS(Cart)= 0.00001855 RMS(Int)= 0.00167043 Iteration 7 RMS(Cart)= 0.00000798 RMS(Int)= 0.00167648 Iteration 8 RMS(Cart)= 0.00000344 RMS(Int)= 0.00167909 Iteration 9 RMS(Cart)= 0.00000148 RMS(Int)= 0.00168021 Iteration 10 RMS(Cart)= 0.00000064 RMS(Int)= 0.00168070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015294 -1.102603 0.612741 2 7 0 0.156428 -0.109356 0.481416 3 7 0 1.556111 0.109355 0.837635 4 1 0 1.644162 1.102603 1.035076 5 1 0 -0.448619 0.331535 1.178110 6 1 0 1.754501 -0.331533 1.738807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016502 0.000000 3 N 1.997182 1.460766 0.000000 4 H 2.791970 1.997182 1.016502 0.000000 5 H 1.601301 1.022668 2.045539 2.234891 0.000000 6 H 2.234893 2.045539 1.022668 1.601299 2.368074 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.5342347 24.4412219 23.2957698 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1619522645 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.25D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001022 0.000272 -0.004016 Rot= 1.000000 -0.000018 -0.000000 0.000070 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.906357445 A.U. after 8 cycles NFock= 8 Conv=0.60D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001781724 -0.001494067 -0.006980971 2 7 -0.002420054 0.001035498 0.006908963 3 7 -0.001177202 -0.001035607 0.007225009 4 1 0.001772353 0.001494105 -0.006983985 5 1 -0.000181037 0.000470941 -0.000135904 6 1 0.000224217 -0.000470872 -0.000033113 ------------------------------------------------------------------- Cartesian Forces: Max 0.007225009 RMS 0.003481365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007862599 RMS 0.002709978 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 201 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45194 R2 -0.00125 0.26651 R3 0.00136 -0.00010 0.44297 R4 0.00641 -0.00125 0.00136 0.45194 R5 0.00136 -0.00009 -0.00255 0.00136 0.44297 A1 -0.00639 0.03805 -0.00114 -0.00640 -0.00114 A2 0.00425 -0.02924 0.01119 0.00426 0.01120 A3 0.01206 0.06123 0.01171 0.01206 0.01172 A4 -0.00639 0.03805 -0.00114 -0.00639 -0.00114 A5 0.01206 0.06123 0.01171 0.01206 0.01172 A6 0.00425 -0.02924 0.01120 0.00426 0.01121 D1 -0.01171 -0.03303 -0.00214 -0.01171 -0.00214 D2 -0.00050 -0.00260 0.00029 -0.00050 0.00029 D3 -0.00050 -0.00260 0.00029 -0.00050 0.00029 D4 0.01071 0.02783 0.00271 0.01071 0.00271 A1 A2 A3 A4 A5 A1 0.16577 A2 -0.01696 0.12809 A3 -0.01293 -0.03918 0.17133 A4 0.00577 -0.01696 -0.01293 0.16577 A5 -0.01293 -0.03918 0.01133 -0.01293 0.17134 A6 -0.01695 -0.03192 -0.03918 -0.01696 -0.03919 D1 0.00374 -0.01074 -0.01648 0.00374 -0.01648 D2 0.00346 -0.00326 0.00109 0.00346 0.00109 D3 0.00347 -0.00326 0.00109 0.00347 0.00109 D4 0.00319 0.00423 0.01866 0.00319 0.01866 A6 D1 D2 D3 D4 A6 0.12808 D1 -0.01074 0.02387 D2 -0.00326 -0.00000 0.00285 D3 -0.00326 0.00000 0.00055 0.00285 D4 0.00423 -0.02157 0.00111 0.00111 0.02609 ITU= 0 Eigenvalues --- 0.02834 0.05922 0.12591 0.16000 0.16000 Eigenvalues --- 0.19203 0.35466 0.44111 0.44553 0.44553 Eigenvalues --- 0.463051000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.70452749D-05 EMin= 2.83425766D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00460330 RMS(Int)= 0.00002273 Iteration 2 RMS(Cart)= 0.00001847 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000591 Iteration 1 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92091 0.00026 0.00000 0.00009 0.00009 1.92100 R2 2.76045 0.00083 0.00000 0.00115 0.00115 2.76160 R3 1.93256 0.00022 0.00000 0.00004 0.00004 1.93260 R4 1.92091 0.00026 0.00000 0.00009 0.00009 1.92100 R5 1.93256 0.00022 0.00000 0.00004 0.00004 1.93260 A1 1.85112 0.00155 0.00000 0.00277 0.00277 1.85388 A2 1.80626 0.00291 0.00000 0.00520 0.00519 1.81145 A3 1.91370 0.00126 0.00000 0.00171 0.00171 1.91540 A4 1.85112 0.00155 0.00000 0.00277 0.00277 1.85388 A5 1.91370 0.00126 0.00000 0.00171 0.00171 1.91540 A6 1.80626 0.00291 0.00000 0.00520 0.00519 1.81145 D1 -2.79253 -0.00786 0.00000 0.00000 -0.00000 -2.79253 D2 -0.85287 -0.00318 0.00000 0.00813 0.00813 -0.84474 D3 -0.85286 -0.00318 0.00000 0.00813 0.00813 -0.84473 D4 1.08679 0.00151 0.00000 0.01626 0.01627 1.10306 Item Value Threshold Converged? Maximum Force 0.000834 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.008201 0.001800 NO RMS Displacement 0.004608 0.001200 NO Predicted change in Energy=-8.404137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016028 -1.104440 0.614035 2 7 0 0.156012 -0.111170 0.482923 3 7 0 1.555756 0.111169 0.839158 4 1 0 1.644188 1.104439 1.036564 5 1 0 -0.451480 0.334771 1.174288 6 1 0 1.758841 -0.334770 1.736817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016550 0.000000 3 N 1.999723 1.461377 0.000000 4 H 2.795353 1.999723 1.016551 0.000000 5 H 1.604627 1.022689 2.047268 2.236779 0.000000 6 H 2.236781 2.047268 1.022690 1.604625 2.377023 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.6375451 24.4199200 23.2492450 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1434221955 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.28D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000485 -0.002073 0.001909 Rot= 1.000000 0.000136 0.000000 -0.000535 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.906365835 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001873865 -0.001194943 -0.006590465 2 7 -0.001956378 0.001661431 0.006566357 3 7 -0.001420627 -0.001661538 0.006702424 4 1 0.001504684 0.001194914 -0.006685023 5 1 0.000008360 -0.000000368 0.000005814 6 1 -0.000009905 0.000000505 0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.006702424 RMS 0.003301189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007320534 RMS 0.002501280 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 201 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.39D-06 DEPred=-8.40D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 8.4853D-01 6.5273D-02 Trust test= 9.98D-01 RLast= 2.18D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45193 R2 -0.00132 0.26609 R3 0.00139 -0.00007 0.44302 R4 0.00641 -0.00132 0.00138 0.45193 R5 0.00139 -0.00007 -0.00251 0.00139 0.44302 A1 -0.00638 0.03799 -0.00109 -0.00639 -0.00109 A2 0.00427 -0.02925 0.01123 0.00428 0.01124 A3 0.01209 0.06129 0.01177 0.01210 0.01177 A4 -0.00638 0.03799 -0.00109 -0.00638 -0.00109 A5 0.01210 0.06129 0.01177 0.01210 0.01177 A6 0.00427 -0.02925 0.01124 0.00428 0.01125 D1 -0.01177 -0.03307 -0.00224 -0.01177 -0.00224 D2 -0.00052 -0.00269 0.00027 -0.00053 0.00027 D3 -0.00053 -0.00269 0.00027 -0.00053 0.00027 D4 0.01071 0.02769 0.00277 0.01071 0.00278 A1 A2 A3 A4 A5 A1 0.16581 A2 -0.01692 0.12812 A3 -0.01286 -0.03912 0.17140 A4 0.00581 -0.01692 -0.01286 0.16581 A5 -0.01286 -0.03913 0.01140 -0.01286 0.17140 A6 -0.01691 -0.03188 -0.03913 -0.01692 -0.03914 D1 0.00363 -0.01084 -0.01661 0.00363 -0.01661 D2 0.00342 -0.00328 0.00107 0.00342 0.00107 D3 0.00343 -0.00328 0.00107 0.00343 0.00107 D4 0.00322 0.00427 0.01875 0.00322 0.01875 A6 D1 D2 D3 D4 A6 0.12811 D1 -0.01083 0.02411 D2 -0.00328 0.00005 0.00285 D3 -0.00328 0.00005 0.00055 0.00285 D4 0.00427 -0.02171 0.00105 0.00105 0.02611 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02832 0.05874 0.12595 0.16000 0.16000 Eigenvalues --- 0.19193 0.35456 0.44117 0.44553 0.44553 Eigenvalues --- 0.463081000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.83157153D-02 Quartic linear search produced a step of -0.00554. Iteration 1 RMS(Cart)= 0.00007459 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92100 0.00000 -0.00000 0.00001 0.00001 1.92101 R2 2.76160 0.00000 -0.00001 0.00011 0.00011 2.76171 R3 1.93260 -0.00000 -0.00000 0.00000 0.00000 1.93261 R4 1.92100 0.00000 -0.00000 0.00001 0.00001 1.92101 R5 1.93260 -0.00000 -0.00000 0.00000 0.00000 1.93261 A1 1.85388 0.00114 -0.00002 -0.00006 -0.00008 1.85380 A2 1.81145 0.00266 -0.00003 0.00005 0.00002 1.81147 A3 1.91540 0.00103 -0.00001 -0.00010 -0.00011 1.91530 A4 1.85388 0.00114 -0.00002 -0.00006 -0.00008 1.85380 A5 1.91540 0.00103 -0.00001 -0.00010 -0.00011 1.91530 A6 1.81145 0.00266 -0.00003 0.00005 0.00002 1.81146 D1 -2.79253 -0.00732 0.00000 0.00000 0.00000 -2.79253 D2 -0.84474 -0.00321 -0.00005 -0.00002 -0.00007 -0.84480 D3 -0.84473 -0.00321 -0.00005 -0.00002 -0.00007 -0.84480 D4 1.10306 0.00090 -0.00009 -0.00004 -0.00013 1.10293 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.148080D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0166 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4614 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0227 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0166 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0227 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.2196 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 103.7885 -DE/DX = 0.0027 ! ! A3 A(3,2,5) 109.7445 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.2196 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 109.7445 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.7882 -DE/DX = 0.0027 ! ! D1 D(1,2,3,4) -160.0001 -DE/DX = -0.0073 ! ! D2 D(1,2,3,6) -48.3998 -DE/DX = -0.0032 ! ! D3 D(5,2,3,4) -48.3995 -DE/DX = -0.0032 ! ! D4 D(5,2,3,6) 63.2008 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293668 RMS(Int)= 0.00295374 Iteration 2 RMS(Cart)= 0.00001243 RMS(Int)= 0.00295372 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00295372 Iteration 1 RMS(Cart)= 0.00126033 RMS(Int)= 0.00127029 Iteration 2 RMS(Cart)= 0.00054182 RMS(Int)= 0.00141763 Iteration 3 RMS(Cart)= 0.00023321 RMS(Int)= 0.00155679 Iteration 4 RMS(Cart)= 0.00010043 RMS(Int)= 0.00162695 Iteration 5 RMS(Cart)= 0.00004326 RMS(Int)= 0.00165878 Iteration 6 RMS(Cart)= 0.00001863 RMS(Int)= 0.00167277 Iteration 7 RMS(Cart)= 0.00000803 RMS(Int)= 0.00167884 Iteration 8 RMS(Cart)= 0.00000346 RMS(Int)= 0.00168147 Iteration 9 RMS(Cart)= 0.00000149 RMS(Int)= 0.00168260 Iteration 10 RMS(Cart)= 0.00000064 RMS(Int)= 0.00168309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015140 -1.103058 0.619670 2 7 0 0.156764 -0.110963 0.479723 3 7 0 1.556625 0.110963 0.835988 4 1 0 1.640715 1.103057 1.041089 5 1 0 -0.448482 0.335014 1.173033 6 1 0 1.756807 -0.335012 1.734282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016557 0.000000 3 N 1.997770 1.461434 0.000000 4 H 2.790411 1.997771 1.016557 0.000000 5 H 1.600639 1.022691 2.045545 2.229808 0.000000 6 H 2.229809 2.045545 1.022692 1.600637 2.372179 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.4678308 24.4352286 23.2753125 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1532599715 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.23D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001021 0.000247 -0.004013 Rot= 1.000000 -0.000016 -0.000000 0.000064 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.906132607 A.U. after 8 cycles NFock= 8 Conv=0.66D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001803368 -0.001565496 -0.007015041 2 7 -0.002445512 0.001130602 0.006948504 3 7 -0.001173750 -0.001130747 0.007271959 4 1 0.001769658 0.001565529 -0.007024315 5 1 -0.000180567 0.000472005 -0.000142262 6 1 0.000226802 -0.000471893 -0.000038844 ------------------------------------------------------------------- Cartesian Forces: Max 0.007271959 RMS 0.003507664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007914480 RMS 0.002728477 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 202 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45193 R2 -0.00132 0.26609 R3 0.00139 -0.00007 0.44302 R4 0.00641 -0.00132 0.00138 0.45193 R5 0.00139 -0.00007 -0.00251 0.00139 0.44302 A1 -0.00638 0.03799 -0.00109 -0.00639 -0.00109 A2 0.00427 -0.02925 0.01123 0.00428 0.01124 A3 0.01209 0.06129 0.01177 0.01210 0.01177 A4 -0.00638 0.03799 -0.00109 -0.00638 -0.00109 A5 0.01210 0.06129 0.01177 0.01210 0.01177 A6 0.00427 -0.02925 0.01124 0.00428 0.01125 D1 -0.01177 -0.03307 -0.00224 -0.01177 -0.00224 D2 -0.00052 -0.00269 0.00027 -0.00053 0.00027 D3 -0.00053 -0.00269 0.00027 -0.00053 0.00027 D4 0.01071 0.02769 0.00277 0.01071 0.00278 A1 A2 A3 A4 A5 A1 0.16581 A2 -0.01692 0.12812 A3 -0.01286 -0.03912 0.17140 A4 0.00581 -0.01692 -0.01286 0.16581 A5 -0.01286 -0.03913 0.01140 -0.01286 0.17140 A6 -0.01691 -0.03188 -0.03913 -0.01692 -0.03914 D1 0.00363 -0.01084 -0.01661 0.00363 -0.01661 D2 0.00342 -0.00328 0.00107 0.00342 0.00107 D3 0.00343 -0.00328 0.00107 0.00343 0.00107 D4 0.00322 0.00427 0.01875 0.00322 0.01875 A6 D1 D2 D3 D4 A6 0.12811 D1 -0.01083 0.02411 D2 -0.00328 0.00005 0.00285 D3 -0.00328 0.00005 0.00055 0.00285 D4 0.00427 -0.02171 0.00105 0.00105 0.02611 ITU= 0 Eigenvalues --- 0.02840 0.05932 0.12576 0.16000 0.16000 Eigenvalues --- 0.19195 0.35443 0.44117 0.44553 0.44553 Eigenvalues --- 0.463091000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.72844269D-05 EMin= 2.83958537D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00464327 RMS(Int)= 0.00002311 Iteration 2 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000599 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92101 0.00026 0.00000 0.00009 0.00009 1.92110 R2 2.76171 0.00083 0.00000 0.00115 0.00115 2.76286 R3 1.93261 0.00022 0.00000 0.00003 0.00003 1.93264 R4 1.92101 0.00026 0.00000 0.00009 0.00009 1.92110 R5 1.93261 0.00022 0.00000 0.00003 0.00003 1.93264 A1 1.85107 0.00156 0.00000 0.00280 0.00279 1.85386 A2 1.80512 0.00294 0.00000 0.00525 0.00524 1.81035 A3 1.91282 0.00127 0.00000 0.00172 0.00172 1.91454 A4 1.85107 0.00156 0.00000 0.00280 0.00279 1.85387 A5 1.91282 0.00127 0.00000 0.00172 0.00172 1.91454 A6 1.80511 0.00294 0.00000 0.00525 0.00524 1.81035 D1 -2.77508 -0.00791 0.00000 0.00000 -0.00000 -2.77508 D2 -0.83715 -0.00320 0.00000 0.00819 0.00820 -0.82895 D3 -0.83714 -0.00320 0.00000 0.00819 0.00819 -0.82895 D4 1.10079 0.00151 0.00000 0.01638 0.01639 1.11718 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.008289 0.001800 NO RMS Displacement 0.004648 0.001200 NO Predicted change in Energy=-8.521345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015901 -1.104897 0.620981 2 7 0 0.156344 -0.112782 0.481261 3 7 0 1.556259 0.112781 0.837539 4 1 0 1.640757 1.104896 1.042604 5 1 0 -0.451363 0.338249 1.169151 6 1 0 1.761194 -0.338248 1.732249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016603 0.000000 3 N 2.000331 1.462044 0.000000 4 H 2.793826 2.000332 1.016604 0.000000 5 H 1.603992 1.022708 2.047278 2.231755 0.000000 6 H 2.231756 2.047279 1.022708 1.603989 2.381205 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.5731616 24.4139534 23.2285263 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1347072409 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.26D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000494 -0.002077 0.001946 Rot= 1.000000 0.000137 0.000000 -0.000537 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.906141116 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001895050 -0.001261863 -0.006620361 2 7 -0.001982491 0.001753755 0.006595011 3 7 -0.001411385 -0.001753885 0.006740102 4 1 0.001500394 0.001261823 -0.006721462 5 1 0.000008463 -0.000000171 0.000005797 6 1 -0.000010031 0.000000341 0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740102 RMS 0.003325253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007365094 RMS 0.002517203 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 202 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.51D-06 DEPred=-8.52D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 8.4853D-01 6.5773D-02 Trust test= 9.99D-01 RLast= 2.19D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45193 R2 -0.00139 0.26568 R3 0.00141 -0.00004 0.44306 R4 0.00640 -0.00138 0.00141 0.45193 R5 0.00141 -0.00004 -0.00247 0.00141 0.44306 A1 -0.00637 0.03793 -0.00104 -0.00638 -0.00104 A2 0.00429 -0.02925 0.01127 0.00429 0.01128 A3 0.01213 0.06135 0.01182 0.01213 0.01183 A4 -0.00637 0.03793 -0.00104 -0.00637 -0.00104 A5 0.01213 0.06135 0.01182 0.01214 0.01183 A6 0.00429 -0.02926 0.01128 0.00429 0.01129 D1 -0.01182 -0.03312 -0.00234 -0.01182 -0.00234 D2 -0.00055 -0.00278 0.00025 -0.00055 0.00025 D3 -0.00055 -0.00279 0.00025 -0.00056 0.00025 D4 0.01071 0.02755 0.00284 0.01071 0.00284 A1 A2 A3 A4 A5 A1 0.16585 A2 -0.01688 0.12816 A3 -0.01279 -0.03907 0.17146 A4 0.00585 -0.01688 -0.01279 0.16585 A5 -0.01279 -0.03908 0.01147 -0.01279 0.17147 A6 -0.01687 -0.03185 -0.03908 -0.01688 -0.03908 D1 0.00351 -0.01093 -0.01674 0.00351 -0.01674 D2 0.00338 -0.00331 0.00105 0.00338 0.00105 D3 0.00339 -0.00331 0.00105 0.00339 0.00105 D4 0.00325 0.00432 0.01884 0.00326 0.01884 A6 D1 D2 D3 D4 A6 0.12815 D1 -0.01093 0.02435 D2 -0.00330 0.00010 0.00284 D3 -0.00331 0.00010 0.00054 0.00284 D4 0.00432 -0.02185 0.00099 0.00098 0.02612 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02836 0.05884 0.12581 0.16000 0.16000 Eigenvalues --- 0.19185 0.35435 0.44123 0.44553 0.44553 Eigenvalues --- 0.463121000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.83591184D-02 Quartic linear search produced a step of -0.00532. Iteration 1 RMS(Cart)= 0.00007452 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92110 0.00000 -0.00000 0.00001 0.00001 1.92111 R2 2.76286 0.00000 -0.00001 0.00011 0.00011 2.76297 R3 1.93264 -0.00000 -0.00000 0.00000 0.00000 1.93264 R4 1.92110 0.00000 -0.00000 0.00001 0.00001 1.92111 R5 1.93264 -0.00000 -0.00000 0.00000 0.00000 1.93264 A1 1.85386 0.00115 -0.00001 -0.00006 -0.00008 1.85378 A2 1.81035 0.00268 -0.00003 0.00005 0.00002 1.81037 A3 1.91454 0.00103 -0.00001 -0.00010 -0.00011 1.91444 A4 1.85387 0.00115 -0.00001 -0.00006 -0.00008 1.85379 A5 1.91454 0.00103 -0.00001 -0.00010 -0.00011 1.91444 A6 1.81035 0.00268 -0.00003 0.00005 0.00002 1.81037 D1 -2.77508 -0.00737 0.00000 0.00000 0.00000 -2.77507 D2 -0.82895 -0.00323 -0.00004 -0.00002 -0.00006 -0.82902 D3 -0.82895 -0.00323 -0.00004 -0.00002 -0.00006 -0.82901 D4 1.11718 0.00090 -0.00009 -0.00004 -0.00013 1.11705 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.178393D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0166 -DE/DX = 0.0 ! ! R2 R(2,3) 1.462 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0227 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0166 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0227 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.2186 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 103.7255 -DE/DX = 0.0027 ! ! A3 A(3,2,5) 109.6952 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.2187 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 109.6952 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.7252 -DE/DX = 0.0027 ! ! D1 D(1,2,3,4) -159.0001 -DE/DX = -0.0074 ! ! D2 D(1,2,3,6) -47.4955 -DE/DX = -0.0032 ! ! D3 D(5,2,3,4) -47.4952 -DE/DX = -0.0032 ! ! D4 D(5,2,3,6) 64.0095 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293718 RMS(Int)= 0.00295482 Iteration 2 RMS(Cart)= 0.00001245 RMS(Int)= 0.00295480 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00295480 Iteration 1 RMS(Cart)= 0.00126146 RMS(Int)= 0.00127167 Iteration 2 RMS(Cart)= 0.00054270 RMS(Int)= 0.00141920 Iteration 3 RMS(Cart)= 0.00023375 RMS(Int)= 0.00155865 Iteration 4 RMS(Cart)= 0.00010073 RMS(Int)= 0.00162901 Iteration 5 RMS(Cart)= 0.00004342 RMS(Int)= 0.00166095 Iteration 6 RMS(Cart)= 0.00001872 RMS(Int)= 0.00167500 Iteration 7 RMS(Cart)= 0.00000807 RMS(Int)= 0.00168111 Iteration 8 RMS(Cart)= 0.00000348 RMS(Int)= 0.00168375 Iteration 9 RMS(Cart)= 0.00000150 RMS(Int)= 0.00168489 Iteration 10 RMS(Cart)= 0.00000065 RMS(Int)= 0.00168539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014998 -1.103461 0.626616 2 7 0 0.157098 -0.112597 0.478064 3 7 0 1.557124 0.112596 0.834371 4 1 0 1.637270 1.103460 1.047121 5 1 0 -0.448376 0.338477 1.167895 6 1 0 1.759170 -0.338476 1.729718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016610 0.000000 3 N 1.998380 1.462101 0.000000 4 H 2.788783 1.998381 1.016610 0.000000 5 H 1.599995 1.022709 2.045555 2.224793 0.000000 6 H 2.224794 2.045555 1.022710 1.599993 2.376378 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.4040754 24.4289499 23.2548176 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1445516754 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001020 0.000222 -0.004009 Rot= 1.000000 -0.000015 -0.000000 0.000057 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.905906378 A.U. after 8 cycles NFock= 8 Conv=0.71D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001823712 -0.001636498 -0.007042677 2 7 -0.002469707 0.001225372 0.006981653 3 7 -0.001168346 -0.001225546 0.007312677 4 1 0.001765023 0.001636520 -0.007058360 5 1 -0.000180111 0.000472960 -0.000148673 6 1 0.000229429 -0.000472808 -0.000044620 ------------------------------------------------------------------- Cartesian Forces: Max 0.007312677 RMS 0.003531292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007960156 RMS 0.002744843 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 203 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45193 R2 -0.00139 0.26568 R3 0.00141 -0.00004 0.44306 R4 0.00640 -0.00138 0.00141 0.45193 R5 0.00141 -0.00004 -0.00247 0.00141 0.44306 A1 -0.00637 0.03793 -0.00104 -0.00638 -0.00104 A2 0.00429 -0.02925 0.01127 0.00429 0.01128 A3 0.01213 0.06135 0.01182 0.01213 0.01183 A4 -0.00637 0.03793 -0.00104 -0.00637 -0.00104 A5 0.01213 0.06135 0.01182 0.01214 0.01183 A6 0.00429 -0.02926 0.01128 0.00429 0.01129 D1 -0.01182 -0.03312 -0.00234 -0.01182 -0.00234 D2 -0.00055 -0.00278 0.00025 -0.00055 0.00025 D3 -0.00055 -0.00279 0.00025 -0.00056 0.00025 D4 0.01071 0.02755 0.00284 0.01071 0.00284 A1 A2 A3 A4 A5 A1 0.16585 A2 -0.01688 0.12816 A3 -0.01279 -0.03907 0.17146 A4 0.00585 -0.01688 -0.01279 0.16585 A5 -0.01279 -0.03908 0.01147 -0.01279 0.17147 A6 -0.01687 -0.03185 -0.03908 -0.01688 -0.03908 D1 0.00351 -0.01093 -0.01674 0.00351 -0.01674 D2 0.00338 -0.00331 0.00105 0.00338 0.00105 D3 0.00339 -0.00331 0.00105 0.00339 0.00105 D4 0.00325 0.00432 0.01884 0.00326 0.01884 A6 D1 D2 D3 D4 A6 0.12815 D1 -0.01093 0.02435 D2 -0.00330 0.00010 0.00284 D3 -0.00331 0.00010 0.00054 0.00284 D4 0.00432 -0.02185 0.00099 0.00098 0.02612 ITU= 0 Eigenvalues --- 0.02844 0.05942 0.12561 0.16000 0.16000 Eigenvalues --- 0.19187 0.35422 0.44124 0.44553 0.44553 Eigenvalues --- 0.463121000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.75278463D-05 EMin= 2.84398193D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00468445 RMS(Int)= 0.00002350 Iteration 2 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000608 Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92111 0.00026 0.00000 0.00009 0.00009 1.92120 R2 2.76297 0.00083 0.00000 0.00115 0.00115 2.76412 R3 1.93264 0.00021 0.00000 0.00002 0.00002 1.93266 R4 1.92112 0.00026 0.00000 0.00009 0.00009 1.92120 R5 1.93264 0.00021 0.00000 0.00002 0.00002 1.93266 A1 1.85106 0.00156 0.00000 0.00283 0.00282 1.85388 A2 1.80401 0.00296 0.00000 0.00530 0.00528 1.80929 A3 1.91196 0.00127 0.00000 0.00174 0.00173 1.91369 A4 1.85106 0.00156 0.00000 0.00283 0.00282 1.85388 A5 1.91196 0.00127 0.00000 0.00174 0.00173 1.91369 A6 1.80400 0.00296 0.00000 0.00530 0.00528 1.80929 D1 -2.75762 -0.00796 0.00000 0.00000 -0.00000 -2.75762 D2 -0.82136 -0.00322 0.00000 0.00825 0.00826 -0.81310 D3 -0.82135 -0.00322 0.00000 0.00825 0.00826 -0.81309 D4 1.11491 0.00152 0.00000 0.01651 0.01652 1.13143 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.008379 0.001800 NO RMS Displacement 0.004689 0.001200 NO Predicted change in Energy=-8.640711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015785 -1.105303 0.627943 2 7 0 0.156675 -0.114420 0.479633 3 7 0 1.556745 0.114419 0.835952 4 1 0 1.637327 1.105302 1.048664 5 1 0 -0.451279 0.341712 1.163952 6 1 0 1.763604 -0.341711 1.727642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016655 0.000000 3 N 2.000960 1.462712 0.000000 4 H 2.792232 2.000962 1.016656 0.000000 5 H 1.603375 1.022720 2.047293 2.226800 0.000000 6 H 2.226800 2.047293 1.022720 1.603373 2.385481 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.5114789 24.4077131 23.2077756 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1259819733 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.24D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000504 -0.002081 0.001984 Rot= 1.000000 0.000137 0.000000 -0.000538 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.905915008 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001914842 -0.001328253 -0.006643740 2 7 -0.002007301 0.001845369 0.006617127 3 7 -0.001400165 -0.001845519 0.006771412 4 1 0.001494208 0.001328207 -0.006751502 5 1 0.000008564 0.000000028 0.000005781 6 1 -0.000010149 0.000000169 0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.006771412 RMS 0.003346552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007403296 RMS 0.002530929 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 203 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.63D-06 DEPred=-8.64D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 8.4853D-01 6.6289D-02 Trust test= 9.99D-01 RLast= 2.21D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45193 R2 -0.00145 0.26530 R3 0.00144 -0.00001 0.44310 R4 0.00640 -0.00145 0.00143 0.45193 R5 0.00144 -0.00001 -0.00242 0.00143 0.44310 A1 -0.00636 0.03787 -0.00099 -0.00637 -0.00099 A2 0.00430 -0.02926 0.01132 0.00431 0.01132 A3 0.01217 0.06142 0.01188 0.01217 0.01188 A4 -0.00636 0.03787 -0.00099 -0.00637 -0.00099 A5 0.01217 0.06142 0.01188 0.01217 0.01188 A6 0.00430 -0.02926 0.01132 0.00431 0.01133 D1 -0.01187 -0.03318 -0.00244 -0.01187 -0.00245 D2 -0.00058 -0.00288 0.00023 -0.00058 0.00023 D3 -0.00058 -0.00288 0.00023 -0.00058 0.00023 D4 0.01071 0.02742 0.00290 0.01071 0.00290 A1 A2 A3 A4 A5 A1 0.16588 A2 -0.01684 0.12819 A3 -0.01272 -0.03902 0.17153 A4 0.00588 -0.01685 -0.01272 0.16588 A5 -0.01272 -0.03902 0.01154 -0.01272 0.17154 A6 -0.01684 -0.03181 -0.03902 -0.01684 -0.03903 D1 0.00340 -0.01102 -0.01687 0.00339 -0.01687 D2 0.00334 -0.00333 0.00103 0.00334 0.00103 D3 0.00334 -0.00333 0.00103 0.00334 0.00103 D4 0.00328 0.00436 0.01893 0.00329 0.01893 A6 D1 D2 D3 D4 A6 0.12818 D1 -0.01102 0.02460 D2 -0.00333 0.00015 0.00284 D3 -0.00333 0.00015 0.00054 0.00284 D4 0.00436 -0.02199 0.00092 0.00092 0.02613 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02839 0.05894 0.12567 0.16000 0.16000 Eigenvalues --- 0.19177 0.35416 0.44130 0.44553 0.44553 Eigenvalues --- 0.463151000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.83931313D-02 Quartic linear search produced a step of -0.00510. Iteration 1 RMS(Cart)= 0.00007443 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92120 0.00000 -0.00000 0.00001 0.00001 1.92121 R2 2.76412 0.00000 -0.00001 0.00011 0.00011 2.76423 R3 1.93266 -0.00000 -0.00000 0.00000 0.00000 1.93266 R4 1.92120 0.00000 -0.00000 0.00001 0.00001 1.92121 R5 1.93266 -0.00000 -0.00000 0.00000 0.00000 1.93266 A1 1.85388 0.00115 -0.00001 -0.00007 -0.00008 1.85380 A2 1.80929 0.00270 -0.00003 0.00005 0.00002 1.80932 A3 1.91369 0.00104 -0.00001 -0.00010 -0.00011 1.91359 A4 1.85388 0.00115 -0.00001 -0.00007 -0.00008 1.85380 A5 1.91369 0.00104 -0.00001 -0.00010 -0.00011 1.91359 A6 1.80929 0.00270 -0.00003 0.00005 0.00002 1.80931 D1 -2.75762 -0.00740 0.00000 0.00000 0.00000 -2.75762 D2 -0.81310 -0.00325 -0.00004 -0.00002 -0.00006 -0.81316 D3 -0.81309 -0.00325 -0.00004 -0.00002 -0.00006 -0.81316 D4 1.13143 0.00091 -0.00008 -0.00004 -0.00012 1.13131 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.208694D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0167 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4627 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0227 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0167 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0227 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.2194 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 103.6649 -DE/DX = 0.0027 ! ! A3 A(3,2,5) 109.6466 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.2195 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 109.6466 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.6646 -DE/DX = 0.0027 ! ! D1 D(1,2,3,4) -158.0001 -DE/DX = -0.0074 ! ! D2 D(1,2,3,6) -46.5871 -DE/DX = -0.0032 ! ! D3 D(5,2,3,4) -46.5869 -DE/DX = -0.0032 ! ! D4 D(5,2,3,6) 64.8261 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293770 RMS(Int)= 0.00295586 Iteration 2 RMS(Cart)= 0.00001246 RMS(Int)= 0.00295584 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00295584 Iteration 1 RMS(Cart)= 0.00126255 RMS(Int)= 0.00127299 Iteration 2 RMS(Cart)= 0.00054355 RMS(Int)= 0.00142070 Iteration 3 RMS(Cart)= 0.00023428 RMS(Int)= 0.00156042 Iteration 4 RMS(Cart)= 0.00010103 RMS(Int)= 0.00163097 Iteration 5 RMS(Cart)= 0.00004358 RMS(Int)= 0.00166303 Iteration 6 RMS(Cart)= 0.00001880 RMS(Int)= 0.00167714 Iteration 7 RMS(Cart)= 0.00000811 RMS(Int)= 0.00168327 Iteration 8 RMS(Cart)= 0.00000350 RMS(Int)= 0.00168593 Iteration 9 RMS(Cart)= 0.00000151 RMS(Int)= 0.00168708 Iteration 10 RMS(Cart)= 0.00000065 RMS(Int)= 0.00168757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014867 -1.103812 0.633577 2 7 0 0.157432 -0.114256 0.476440 3 7 0 1.557608 0.114255 0.832786 4 1 0 1.633828 1.103812 1.053174 5 1 0 -0.448302 0.341925 1.162694 6 1 0 1.761591 -0.341924 1.725114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016662 0.000000 3 N 1.999012 1.462769 0.000000 4 H 2.787088 1.999014 1.016662 0.000000 5 H 1.599371 1.022722 2.045568 2.219849 0.000000 6 H 2.219850 2.045568 1.022722 1.599369 2.380672 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.3430049 24.4224003 23.2342890 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1358331220 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001019 0.000197 -0.004006 Rot= 1.000000 -0.000013 -0.000000 0.000051 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.905678961 A.U. after 8 cycles NFock= 8 Conv=0.75D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001842692 -0.001706878 -0.007063724 2 7 -0.002492565 0.001319550 0.007008253 3 7 -0.001160982 -0.001319744 0.007346990 4 1 0.001758426 0.001706884 -0.007085948 5 1 -0.000179668 0.000473802 -0.000155129 6 1 0.000232097 -0.000473615 -0.000050442 ------------------------------------------------------------------- Cartesian Forces: Max 0.007346990 RMS 0.003552155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007999439 RMS 0.002759008 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 204 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45193 R2 -0.00145 0.26530 R3 0.00144 -0.00001 0.44310 R4 0.00640 -0.00145 0.00143 0.45193 R5 0.00144 -0.00001 -0.00242 0.00143 0.44310 A1 -0.00636 0.03787 -0.00099 -0.00637 -0.00099 A2 0.00430 -0.02926 0.01132 0.00431 0.01132 A3 0.01217 0.06142 0.01188 0.01217 0.01188 A4 -0.00636 0.03787 -0.00099 -0.00637 -0.00099 A5 0.01217 0.06142 0.01188 0.01217 0.01188 A6 0.00430 -0.02926 0.01132 0.00431 0.01133 D1 -0.01187 -0.03318 -0.00244 -0.01187 -0.00245 D2 -0.00058 -0.00288 0.00023 -0.00058 0.00023 D3 -0.00058 -0.00288 0.00023 -0.00058 0.00023 D4 0.01071 0.02742 0.00290 0.01071 0.00290 A1 A2 A3 A4 A5 A1 0.16588 A2 -0.01684 0.12819 A3 -0.01272 -0.03902 0.17153 A4 0.00588 -0.01685 -0.01272 0.16588 A5 -0.01272 -0.03902 0.01154 -0.01272 0.17154 A6 -0.01684 -0.03181 -0.03902 -0.01684 -0.03903 D1 0.00340 -0.01102 -0.01687 0.00339 -0.01687 D2 0.00334 -0.00333 0.00103 0.00334 0.00103 D3 0.00334 -0.00333 0.00103 0.00334 0.00103 D4 0.00328 0.00436 0.01893 0.00329 0.01893 A6 D1 D2 D3 D4 A6 0.12818 D1 -0.01102 0.02460 D2 -0.00333 0.00015 0.00284 D3 -0.00333 0.00015 0.00054 0.00284 D4 0.00436 -0.02199 0.00092 0.00092 0.02613 ITU= 0 Eigenvalues --- 0.02847 0.05951 0.12547 0.16000 0.16000 Eigenvalues --- 0.19179 0.35404 0.44131 0.44553 0.44553 Eigenvalues --- 0.463161000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.77755385D-05 EMin= 2.84743838D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00472685 RMS(Int)= 0.00002392 Iteration 2 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000617 Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92121 0.00026 0.00000 0.00008 0.00008 1.92130 R2 2.76423 0.00083 0.00000 0.00115 0.00115 2.76539 R3 1.93266 0.00021 0.00000 0.00001 0.00001 1.93267 R4 1.92121 0.00026 0.00000 0.00008 0.00008 1.92130 R5 1.93266 0.00021 0.00000 0.00001 0.00001 1.93267 A1 1.85108 0.00157 0.00000 0.00286 0.00285 1.85392 A2 1.80294 0.00298 0.00000 0.00535 0.00533 1.80828 A3 1.91112 0.00128 0.00000 0.00175 0.00174 1.91286 A4 1.85108 0.00157 0.00000 0.00286 0.00285 1.85393 A5 1.91112 0.00128 0.00000 0.00175 0.00174 1.91286 A6 1.80294 0.00298 0.00000 0.00535 0.00533 1.80827 D1 -2.74017 -0.00800 0.00000 0.00000 -0.00000 -2.74017 D2 -0.80550 -0.00324 0.00000 0.00832 0.00832 -0.79717 D3 -0.80549 -0.00324 0.00000 0.00832 0.00832 -0.79717 D4 1.12918 0.00152 0.00000 0.01664 0.01665 1.14582 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.008470 0.001800 NO RMS Displacement 0.004731 0.001200 NO Predicted change in Energy=-8.762244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015683 -1.105657 0.634922 2 7 0 0.157006 -0.116083 0.478041 3 7 0 1.557216 0.116083 0.834396 4 1 0 1.633901 1.105657 1.054745 5 1 0 -0.451225 0.345160 1.158688 6 1 0 1.766074 -0.345159 1.722993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016706 0.000000 3 N 2.001611 1.463379 0.000000 4 H 2.790571 2.001613 1.016706 0.000000 5 H 1.602779 1.022727 2.047310 2.221917 0.000000 6 H 2.221916 2.047310 1.022727 1.602776 2.389853 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.4525320 24.4012142 23.1869977 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1172524740 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.22D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000514 -0.002085 0.002023 Rot= 1.000000 0.000137 0.000000 -0.000539 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.905687714 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001933174 -0.001393912 -0.006660450 2 7 -0.002030729 0.001936005 0.006632553 3 7 -0.001386961 -0.001936169 0.006796179 4 1 0.001486112 0.001393863 -0.006774972 5 1 0.000008662 0.000000227 0.000005770 6 1 -0.000010257 -0.000000014 0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.006796179 RMS 0.003364990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007434951 RMS 0.002542390 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 204 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.75D-06 DEPred=-8.76D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 8.4853D-01 6.6822D-02 Trust test= 9.99D-01 RLast= 2.23D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45192 R2 -0.00152 0.26493 R3 0.00146 0.00003 0.44315 R4 0.00640 -0.00151 0.00146 0.45192 R5 0.00146 0.00003 -0.00238 0.00146 0.44314 A1 -0.00636 0.03781 -0.00094 -0.00636 -0.00094 A2 0.00431 -0.02927 0.01135 0.00432 0.01136 A3 0.01220 0.06149 0.01193 0.01220 0.01194 A4 -0.00635 0.03781 -0.00094 -0.00636 -0.00094 A5 0.01220 0.06149 0.01193 0.01221 0.01194 A6 0.00431 -0.02927 0.01136 0.00432 0.01137 D1 -0.01193 -0.03324 -0.00255 -0.01193 -0.00255 D2 -0.00061 -0.00297 0.00021 -0.00061 0.00021 D3 -0.00061 -0.00298 0.00021 -0.00061 0.00021 D4 0.01071 0.02729 0.00296 0.01071 0.00296 A1 A2 A3 A4 A5 A1 0.16592 A2 -0.01681 0.12822 A3 -0.01265 -0.03896 0.17160 A4 0.00592 -0.01681 -0.01265 0.16592 A5 -0.01265 -0.03897 0.01161 -0.01265 0.17161 A6 -0.01680 -0.03178 -0.03897 -0.01680 -0.03897 D1 0.00328 -0.01112 -0.01701 0.00328 -0.01701 D2 0.00329 -0.00336 0.00101 0.00329 0.00101 D3 0.00330 -0.00336 0.00100 0.00330 0.00100 D4 0.00331 0.00440 0.01902 0.00331 0.01902 A6 D1 D2 D3 D4 A6 0.12821 D1 -0.01112 0.02485 D2 -0.00336 0.00021 0.00283 D3 -0.00336 0.00021 0.00053 0.00283 D4 0.00440 -0.02213 0.00085 0.00085 0.02614 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02842 0.05903 0.12553 0.16000 0.16000 Eigenvalues --- 0.19169 0.35399 0.44137 0.44553 0.44553 Eigenvalues --- 0.463181000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.84176587D-02 Quartic linear search produced a step of -0.00488. Iteration 1 RMS(Cart)= 0.00007431 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92130 0.00000 -0.00000 0.00001 0.00001 1.92130 R2 2.76539 0.00000 -0.00001 0.00011 0.00011 2.76549 R3 1.93267 -0.00000 -0.00000 0.00000 0.00000 1.93268 R4 1.92130 0.00000 -0.00000 0.00001 0.00001 1.92130 R5 1.93267 -0.00000 -0.00000 0.00000 0.00000 1.93268 A1 1.85392 0.00115 -0.00001 -0.00007 -0.00008 1.85384 A2 1.80828 0.00271 -0.00003 0.00005 0.00002 1.80830 A3 1.91286 0.00104 -0.00001 -0.00010 -0.00011 1.91275 A4 1.85393 0.00115 -0.00001 -0.00007 -0.00008 1.85385 A5 1.91286 0.00104 -0.00001 -0.00010 -0.00011 1.91275 A6 1.80827 0.00271 -0.00003 0.00005 0.00003 1.80830 D1 -2.74017 -0.00743 0.00000 0.00000 0.00000 -2.74017 D2 -0.79717 -0.00326 -0.00004 -0.00002 -0.00006 -0.79723 D3 -0.79717 -0.00326 -0.00004 -0.00002 -0.00006 -0.79723 D4 1.14582 0.00091 -0.00008 -0.00004 -0.00012 1.14571 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.238940D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0167 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4634 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0227 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0167 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0227 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.222 -DE/DX = 0.0012 ! ! A2 A(1,2,5) 103.6065 -DE/DX = 0.0027 ! ! A3 A(3,2,5) 109.5986 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.2222 -DE/DX = 0.0012 ! ! A5 A(2,3,6) 109.5986 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.6063 -DE/DX = 0.0027 ! ! D1 D(1,2,3,4) -157.0001 -DE/DX = -0.0074 ! ! D2 D(1,2,3,6) -45.6747 -DE/DX = -0.0033 ! ! D3 D(5,2,3,4) -45.6745 -DE/DX = -0.0033 ! ! D4 D(5,2,3,6) 65.6509 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293823 RMS(Int)= 0.00295684 Iteration 2 RMS(Cart)= 0.00001247 RMS(Int)= 0.00295682 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00295682 Iteration 1 RMS(Cart)= 0.00126360 RMS(Int)= 0.00127425 Iteration 2 RMS(Cart)= 0.00054436 RMS(Int)= 0.00142213 Iteration 3 RMS(Cart)= 0.00023478 RMS(Int)= 0.00156210 Iteration 4 RMS(Cart)= 0.00010131 RMS(Int)= 0.00163284 Iteration 5 RMS(Cart)= 0.00004373 RMS(Int)= 0.00166500 Iteration 6 RMS(Cart)= 0.00001887 RMS(Int)= 0.00167916 Iteration 7 RMS(Cart)= 0.00000815 RMS(Int)= 0.00168533 Iteration 8 RMS(Cart)= 0.00000352 RMS(Int)= 0.00168800 Iteration 9 RMS(Cart)= 0.00000152 RMS(Int)= 0.00168916 Iteration 10 RMS(Cart)= 0.00000066 RMS(Int)= 0.00168966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014750 -1.104113 0.640556 2 7 0 0.157764 -0.115940 0.474852 3 7 0 1.558075 0.115940 0.831232 4 1 0 1.630389 1.104113 1.059247 5 1 0 -0.448260 0.345358 1.157429 6 1 0 1.764071 -0.345358 1.720470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016712 0.000000 3 N 1.999666 1.463436 0.000000 4 H 2.785327 1.999668 1.016713 0.000000 5 H 1.598767 1.022728 2.045585 2.214979 0.000000 6 H 2.214978 2.045585 1.022729 1.598765 2.385061 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.2846534 24.4155950 23.2137313 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1271104185 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001018 0.000172 -0.004002 Rot= 1.000000 -0.000011 0.000000 0.000045 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.905450563 A.U. after 8 cycles NFock= 8 Conv=0.81D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001860241 -0.001776429 -0.007078027 2 7 -0.002514006 0.001412873 0.007028147 3 7 -0.001151655 -0.001413074 0.007374722 4 1 0.001749853 0.001776419 -0.007106905 5 1 -0.000179238 0.000474529 -0.000161627 6 1 0.000234805 -0.000474317 -0.000056310 ------------------------------------------------------------------- Cartesian Forces: Max 0.007374722 RMS 0.003570154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008032135 RMS 0.002770903 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 205 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45192 R2 -0.00152 0.26493 R3 0.00146 0.00003 0.44315 R4 0.00640 -0.00151 0.00146 0.45192 R5 0.00146 0.00003 -0.00238 0.00146 0.44314 A1 -0.00636 0.03781 -0.00094 -0.00636 -0.00094 A2 0.00431 -0.02927 0.01135 0.00432 0.01136 A3 0.01220 0.06149 0.01193 0.01220 0.01194 A4 -0.00635 0.03781 -0.00094 -0.00636 -0.00094 A5 0.01220 0.06149 0.01193 0.01221 0.01194 A6 0.00431 -0.02927 0.01136 0.00432 0.01137 D1 -0.01193 -0.03324 -0.00255 -0.01193 -0.00255 D2 -0.00061 -0.00297 0.00021 -0.00061 0.00021 D3 -0.00061 -0.00298 0.00021 -0.00061 0.00021 D4 0.01071 0.02729 0.00296 0.01071 0.00296 A1 A2 A3 A4 A5 A1 0.16592 A2 -0.01681 0.12822 A3 -0.01265 -0.03896 0.17160 A4 0.00592 -0.01681 -0.01265 0.16592 A5 -0.01265 -0.03897 0.01161 -0.01265 0.17161 A6 -0.01680 -0.03178 -0.03897 -0.01680 -0.03897 D1 0.00328 -0.01112 -0.01701 0.00328 -0.01701 D2 0.00329 -0.00336 0.00101 0.00329 0.00101 D3 0.00330 -0.00336 0.00100 0.00330 0.00100 D4 0.00331 0.00440 0.01902 0.00331 0.01902 A6 D1 D2 D3 D4 A6 0.12821 D1 -0.01112 0.02485 D2 -0.00336 0.00021 0.00283 D3 -0.00336 0.00021 0.00053 0.00283 D4 0.00440 -0.02213 0.00085 0.00085 0.02614 ITU= 0 Eigenvalues --- 0.02850 0.05960 0.12534 0.16000 0.16000 Eigenvalues --- 0.19171 0.35387 0.44138 0.44553 0.44553 Eigenvalues --- 0.463191000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.80275173D-05 EMin= 2.84994512D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00477047 RMS(Int)= 0.00002435 Iteration 2 RMS(Cart)= 0.00001956 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000626 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92131 0.00026 0.00000 0.00008 0.00008 1.92139 R2 2.76549 0.00083 0.00000 0.00115 0.00115 2.76664 R3 1.93268 0.00021 0.00000 -0.00000 -0.00000 1.93268 R4 1.92131 0.00026 0.00000 0.00008 0.00008 1.92139 R5 1.93268 0.00021 0.00000 -0.00000 -0.00000 1.93268 A1 1.85113 0.00158 0.00000 0.00288 0.00288 1.85400 A2 1.80192 0.00300 0.00000 0.00540 0.00538 1.80730 A3 1.91028 0.00129 0.00000 0.00176 0.00175 1.91203 A4 1.85113 0.00158 0.00000 0.00288 0.00288 1.85401 A5 1.91028 0.00129 0.00000 0.00176 0.00175 1.91203 A6 1.80191 0.00300 0.00000 0.00540 0.00538 1.80730 D1 -2.72272 -0.00803 0.00000 0.00000 -0.00000 -2.72272 D2 -0.78957 -0.00325 0.00000 0.00839 0.00839 -0.78118 D3 -0.78956 -0.00325 0.00000 0.00838 0.00839 -0.78117 D4 1.14359 0.00153 0.00000 0.01677 0.01678 1.16037 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.008563 0.001800 NO RMS Displacement 0.004775 0.001200 NO Predicted change in Energy=-8.885957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015593 -1.105961 0.641918 2 7 0 0.157335 -0.117772 0.476487 3 7 0 1.557670 0.117772 0.832873 4 1 0 1.630479 1.105961 1.060847 5 1 0 -0.451204 0.348592 1.153359 6 1 0 1.768603 -0.348592 1.718302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016755 0.000000 3 N 2.002284 1.464045 0.000000 4 H 2.788844 2.002286 1.016755 0.000000 5 H 1.602203 1.022728 2.047331 2.217108 0.000000 6 H 2.217107 2.047331 1.022728 1.602201 2.394320 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.3963537 24.3944728 23.1661979 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1085252083 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000524 -0.002089 0.002063 Rot= 1.000000 0.000137 0.000000 -0.000540 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.905459442 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001949972 -0.001458632 -0.006670340 2 7 -0.002052692 0.002025386 0.006641134 3 7 -0.001371775 -0.002025555 0.006814230 4 1 0.001476094 0.001458585 -0.006791695 5 1 0.000008756 0.000000425 0.000005766 6 1 -0.000010355 -0.000000210 0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.006814230 RMS 0.003380466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007459863 RMS 0.002551516 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 205 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.88D-06 DEPred=-8.89D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 8.4853D-01 6.7373D-02 Trust test= 9.99D-01 RLast= 2.25D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45192 R2 -0.00158 0.26459 R3 0.00148 0.00006 0.44319 R4 0.00639 -0.00157 0.00148 0.45192 R5 0.00148 0.00006 -0.00234 0.00148 0.44318 A1 -0.00635 0.03776 -0.00089 -0.00636 -0.00089 A2 0.00433 -0.02928 0.01139 0.00433 0.01140 A3 0.01224 0.06156 0.01199 0.01224 0.01199 A4 -0.00635 0.03776 -0.00089 -0.00635 -0.00089 A5 0.01224 0.06156 0.01199 0.01224 0.01199 A6 0.00433 -0.02928 0.01140 0.00433 0.01140 D1 -0.01198 -0.03331 -0.00265 -0.01198 -0.00265 D2 -0.00064 -0.00307 0.00019 -0.00064 0.00018 D3 -0.00064 -0.00308 0.00019 -0.00064 0.00019 D4 0.01070 0.02716 0.00302 0.01070 0.00302 A1 A2 A3 A4 A5 A1 0.16595 A2 -0.01677 0.12826 A3 -0.01257 -0.03891 0.17167 A4 0.00595 -0.01677 -0.01258 0.16595 A5 -0.01258 -0.03891 0.01168 -0.01258 0.17168 A6 -0.01676 -0.03175 -0.03892 -0.01677 -0.03892 D1 0.00316 -0.01121 -0.01715 0.00316 -0.01715 D2 0.00324 -0.00339 0.00099 0.00325 0.00099 D3 0.00325 -0.00339 0.00098 0.00325 0.00098 D4 0.00334 0.00444 0.01911 0.00334 0.01912 A6 D1 D2 D3 D4 A6 0.12824 D1 -0.01121 0.02511 D2 -0.00339 0.00026 0.00282 D3 -0.00339 0.00027 0.00052 0.00283 D4 0.00444 -0.02227 0.00078 0.00078 0.02614 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02843 0.05911 0.12540 0.16000 0.16000 Eigenvalues --- 0.19161 0.35384 0.44143 0.44553 0.44553 Eigenvalues --- 0.463221000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.84326065D-02 Quartic linear search produced a step of -0.00465. Iteration 1 RMS(Cart)= 0.00007416 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92139 0.00000 -0.00000 0.00001 0.00001 1.92139 R2 2.76664 0.00000 -0.00001 0.00011 0.00011 2.76675 R3 1.93268 -0.00000 0.00000 0.00000 0.00000 1.93268 R4 1.92139 0.00000 -0.00000 0.00001 0.00001 1.92140 R5 1.93268 -0.00000 0.00000 0.00000 0.00000 1.93268 A1 1.85400 0.00115 -0.00001 -0.00007 -0.00008 1.85392 A2 1.80730 0.00273 -0.00003 0.00005 0.00003 1.80733 A3 1.91203 0.00105 -0.00001 -0.00010 -0.00011 1.91192 A4 1.85401 0.00115 -0.00001 -0.00007 -0.00008 1.85393 A5 1.91203 0.00105 -0.00001 -0.00010 -0.00011 1.91192 A6 1.80730 0.00273 -0.00003 0.00005 0.00003 1.80732 D1 -2.72272 -0.00746 0.00000 0.00000 0.00000 -2.72271 D2 -0.78118 -0.00328 -0.00004 -0.00002 -0.00006 -0.78123 D3 -0.78117 -0.00328 -0.00004 -0.00002 -0.00006 -0.78123 D4 1.16037 0.00091 -0.00008 -0.00003 -0.00011 1.16025 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.269078D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0168 -DE/DX = 0.0 ! ! R2 R(2,3) 1.464 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0227 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0168 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0227 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.2266 -DE/DX = 0.0012 ! ! A2 A(1,2,5) 103.5507 -DE/DX = 0.0027 ! ! A3 A(3,2,5) 109.5514 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.2267 -DE/DX = 0.0012 ! ! A5 A(2,3,6) 109.5514 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.5505 -DE/DX = 0.0027 ! ! D1 D(1,2,3,4) -156.0001 -DE/DX = -0.0075 ! ! D2 D(1,2,3,6) -44.7581 -DE/DX = -0.0033 ! ! D3 D(5,2,3,4) -44.7579 -DE/DX = -0.0033 ! ! D4 D(5,2,3,6) 66.4841 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293878 RMS(Int)= 0.00295777 Iteration 2 RMS(Cart)= 0.00001249 RMS(Int)= 0.00295775 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00295775 Iteration 1 RMS(Cart)= 0.00126462 RMS(Int)= 0.00127544 Iteration 2 RMS(Cart)= 0.00054513 RMS(Int)= 0.00142348 Iteration 3 RMS(Cart)= 0.00023526 RMS(Int)= 0.00156370 Iteration 4 RMS(Cart)= 0.00010158 RMS(Int)= 0.00163461 Iteration 5 RMS(Cart)= 0.00004387 RMS(Int)= 0.00166687 Iteration 6 RMS(Cart)= 0.00001895 RMS(Int)= 0.00168109 Iteration 7 RMS(Cart)= 0.00000818 RMS(Int)= 0.00168728 Iteration 8 RMS(Cart)= 0.00000354 RMS(Int)= 0.00168996 Iteration 9 RMS(Cart)= 0.00000153 RMS(Int)= 0.00169113 Iteration 10 RMS(Cart)= 0.00000066 RMS(Int)= 0.00169163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014646 -1.104363 0.647550 2 7 0 0.158096 -0.117651 0.473302 3 7 0 1.558524 0.117651 0.829712 4 1 0 1.626955 1.104363 1.065341 5 1 0 -0.448250 0.348777 1.152099 6 1 0 1.766611 -0.348776 1.715783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016761 0.000000 3 N 2.000341 1.464102 0.000000 4 H 2.783500 2.000343 1.016762 0.000000 5 H 1.598185 1.022729 2.045605 2.210184 0.000000 6 H 2.210183 2.045605 1.022730 1.598183 2.389546 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.2290534 24.4085505 23.1931499 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1183900541 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001017 0.000147 -0.003997 Rot= 1.000000 -0.000010 0.000000 0.000038 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.905221401 A.U. after 8 cycles NFock= 8 Conv=0.85D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001876287 -0.001844942 -0.007085433 2 7 -0.002533945 0.001505065 0.007041178 3 7 -0.001140364 -0.001505260 0.007395697 4 1 0.001739289 0.001844914 -0.007121057 5 1 -0.000178820 0.000475138 -0.000168161 6 1 0.000237552 -0.000474915 -0.000062225 ------------------------------------------------------------------- Cartesian Forces: Max 0.007395697 RMS 0.003585190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008058045 RMS 0.002780458 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 206 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45192 R2 -0.00158 0.26459 R3 0.00148 0.00006 0.44319 R4 0.00639 -0.00157 0.00148 0.45192 R5 0.00148 0.00006 -0.00234 0.00148 0.44318 A1 -0.00635 0.03776 -0.00089 -0.00636 -0.00089 A2 0.00433 -0.02928 0.01139 0.00433 0.01140 A3 0.01224 0.06156 0.01199 0.01224 0.01199 A4 -0.00635 0.03776 -0.00089 -0.00635 -0.00089 A5 0.01224 0.06156 0.01199 0.01224 0.01199 A6 0.00433 -0.02928 0.01140 0.00433 0.01140 D1 -0.01198 -0.03331 -0.00265 -0.01198 -0.00265 D2 -0.00064 -0.00307 0.00019 -0.00064 0.00018 D3 -0.00064 -0.00308 0.00019 -0.00064 0.00019 D4 0.01070 0.02716 0.00302 0.01070 0.00302 A1 A2 A3 A4 A5 A1 0.16595 A2 -0.01677 0.12826 A3 -0.01257 -0.03891 0.17167 A4 0.00595 -0.01677 -0.01258 0.16595 A5 -0.01258 -0.03891 0.01168 -0.01258 0.17168 A6 -0.01676 -0.03175 -0.03892 -0.01677 -0.03892 D1 0.00316 -0.01121 -0.01715 0.00316 -0.01715 D2 0.00324 -0.00339 0.00099 0.00325 0.00099 D3 0.00325 -0.00339 0.00098 0.00325 0.00098 D4 0.00334 0.00444 0.01911 0.00334 0.01912 A6 D1 D2 D3 D4 A6 0.12824 D1 -0.01121 0.02511 D2 -0.00339 0.00026 0.00282 D3 -0.00339 0.00027 0.00052 0.00283 D4 0.00444 -0.02227 0.00078 0.00078 0.02614 ITU= 0 Eigenvalues --- 0.02851 0.05969 0.12520 0.16000 0.16000 Eigenvalues --- 0.19163 0.35372 0.44144 0.44553 0.44553 Eigenvalues --- 0.463221000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.82837955D-05 EMin= 2.85149268D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00481531 RMS(Int)= 0.00002479 Iteration 2 RMS(Cart)= 0.00001986 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92140 0.00026 0.00000 0.00008 0.00008 1.92148 R2 2.76675 0.00083 0.00000 0.00115 0.00115 2.76790 R3 1.93268 0.00021 0.00000 -0.00001 -0.00001 1.93267 R4 1.92140 0.00026 0.00000 0.00008 0.00008 1.92148 R5 1.93268 0.00021 0.00000 -0.00001 -0.00001 1.93267 A1 1.85121 0.00158 0.00000 0.00291 0.00291 1.85412 A2 1.80094 0.00301 0.00000 0.00545 0.00544 1.80637 A3 1.90946 0.00129 0.00000 0.00177 0.00177 1.91122 A4 1.85121 0.00158 0.00000 0.00291 0.00291 1.85412 A5 1.90946 0.00129 0.00000 0.00177 0.00177 1.91122 A6 1.80093 0.00301 0.00000 0.00545 0.00544 1.80637 D1 -2.70526 -0.00806 0.00000 0.00000 -0.00000 -2.70526 D2 -0.77356 -0.00326 0.00000 0.00845 0.00846 -0.76510 D3 -0.77356 -0.00326 0.00000 0.00845 0.00846 -0.76510 D4 1.15814 0.00153 0.00000 0.01691 0.01692 1.17506 Item Value Threshold Converged? Maximum Force 0.000830 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.008658 0.001800 NO RMS Displacement 0.004820 0.001200 NO Predicted change in Energy=-9.011863D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015518 -1.106214 0.648931 2 7 0 0.157664 -0.119486 0.474970 3 7 0 1.558106 0.119486 0.831383 4 1 0 1.627060 1.106214 1.066970 5 1 0 -0.451216 0.352010 1.147963 6 1 0 1.771192 -0.352009 1.713568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016802 0.000000 3 N 2.002978 1.464710 0.000000 4 H 2.787052 2.002980 1.016802 0.000000 5 H 1.601650 1.022723 2.047355 2.212378 0.000000 6 H 2.212377 2.047355 1.022724 1.601648 2.398885 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.3429751 24.3875060 23.1453822 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0998070386 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000534 -0.002093 0.002104 Rot= 1.000000 0.000138 0.000000 -0.000541 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.905230407 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001965161 -0.001522197 -0.006673256 2 7 -0.002073102 0.002113224 0.006642720 3 7 -0.001354609 -0.002113388 0.006825390 4 1 0.001464146 0.001522156 -0.006801498 5 1 0.000008844 0.000000624 0.000005769 6 1 -0.000010440 -0.000000418 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.006825390 RMS 0.003392877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007477831 RMS 0.002558237 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 206 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.01D-06 DEPred=-9.01D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 8.4853D-01 6.7942D-02 Trust test= 9.99D-01 RLast= 2.26D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45191 R2 -0.00164 0.26427 R3 0.00150 0.00011 0.44323 R4 0.00638 -0.00163 0.00150 0.45191 R5 0.00150 0.00010 -0.00230 0.00150 0.44322 A1 -0.00635 0.03771 -0.00084 -0.00635 -0.00084 A2 0.00434 -0.02928 0.01143 0.00434 0.01144 A3 0.01227 0.06163 0.01204 0.01227 0.01205 A4 -0.00634 0.03771 -0.00084 -0.00635 -0.00084 A5 0.01227 0.06163 0.01204 0.01228 0.01205 A6 0.00434 -0.02929 0.01144 0.00434 0.01144 D1 -0.01203 -0.03339 -0.00276 -0.01203 -0.00276 D2 -0.00067 -0.00317 0.00016 -0.00067 0.00016 D3 -0.00067 -0.00317 0.00017 -0.00067 0.00016 D4 0.01069 0.02704 0.00309 0.01069 0.00308 A1 A2 A3 A4 A5 A1 0.16599 A2 -0.01674 0.12829 A3 -0.01250 -0.03886 0.17174 A4 0.00599 -0.01674 -0.01250 0.16599 A5 -0.01251 -0.03886 0.01175 -0.01251 0.17175 A6 -0.01673 -0.03172 -0.03886 -0.01673 -0.03887 D1 0.00304 -0.01131 -0.01729 0.00304 -0.01729 D2 0.00320 -0.00342 0.00096 0.00320 0.00096 D3 0.00320 -0.00342 0.00096 0.00321 0.00096 D4 0.00336 0.00447 0.01920 0.00337 0.01921 A6 D1 D2 D3 D4 A6 0.12827 D1 -0.01131 0.02537 D2 -0.00342 0.00033 0.00282 D3 -0.00342 0.00033 0.00052 0.00282 D4 0.00447 -0.02242 0.00071 0.00071 0.02614 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02844 0.05919 0.12527 0.16000 0.16000 Eigenvalues --- 0.19153 0.35372 0.44150 0.44553 0.44553 Eigenvalues --- 0.463241000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.84378879D-02 Quartic linear search produced a step of -0.00441. Iteration 1 RMS(Cart)= 0.00007398 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92148 0.00000 -0.00000 0.00001 0.00001 1.92148 R2 2.76790 0.00000 -0.00001 0.00011 0.00011 2.76801 R3 1.93267 -0.00000 0.00000 0.00000 0.00000 1.93267 R4 1.92148 0.00000 -0.00000 0.00001 0.00001 1.92149 R5 1.93267 -0.00000 0.00000 0.00000 0.00000 1.93267 A1 1.85412 0.00116 -0.00001 -0.00007 -0.00008 1.85404 A2 1.80637 0.00274 -0.00002 0.00005 0.00003 1.80640 A3 1.91122 0.00105 -0.00001 -0.00010 -0.00011 1.91111 A4 1.85412 0.00116 -0.00001 -0.00007 -0.00008 1.85404 A5 1.91122 0.00105 -0.00001 -0.00010 -0.00011 1.91111 A6 1.80637 0.00274 -0.00002 0.00005 0.00003 1.80640 D1 -2.70526 -0.00748 0.00000 0.00000 0.00000 -2.70526 D2 -0.76510 -0.00329 -0.00004 -0.00002 -0.00005 -0.76516 D3 -0.76510 -0.00329 -0.00004 -0.00002 -0.00005 -0.76515 D4 1.17506 0.00091 -0.00007 -0.00003 -0.00011 1.17495 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000171 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.299046D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0168 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4647 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0227 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0168 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0227 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.233 -DE/DX = 0.0012 ! ! A2 A(1,2,5) 103.4975 -DE/DX = 0.0027 ! ! A3 A(3,2,5) 109.505 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.2331 -DE/DX = 0.0012 ! ! A5 A(2,3,6) 109.505 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.4973 -DE/DX = 0.0027 ! ! D1 D(1,2,3,4) -155.0001 -DE/DX = -0.0075 ! ! D2 D(1,2,3,6) -43.8372 -DE/DX = -0.0033 ! ! D3 D(5,2,3,4) -43.837 -DE/DX = -0.0033 ! ! D4 D(5,2,3,6) 67.3259 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293934 RMS(Int)= 0.00295865 Iteration 2 RMS(Cart)= 0.00001250 RMS(Int)= 0.00295863 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00295863 Iteration 1 RMS(Cart)= 0.00126560 RMS(Int)= 0.00127656 Iteration 2 RMS(Cart)= 0.00054587 RMS(Int)= 0.00142475 Iteration 3 RMS(Cart)= 0.00023572 RMS(Int)= 0.00156520 Iteration 4 RMS(Cart)= 0.00010184 RMS(Int)= 0.00163627 Iteration 5 RMS(Cart)= 0.00004401 RMS(Int)= 0.00166863 Iteration 6 RMS(Cart)= 0.00001902 RMS(Int)= 0.00168290 Iteration 7 RMS(Cart)= 0.00000822 RMS(Int)= 0.00168912 Iteration 8 RMS(Cart)= 0.00000355 RMS(Int)= 0.00169182 Iteration 9 RMS(Cart)= 0.00000154 RMS(Int)= 0.00169298 Iteration 10 RMS(Cart)= 0.00000066 RMS(Int)= 0.00169349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014557 -1.104562 0.654560 2 7 0 0.158427 -0.119387 0.471790 3 7 0 1.558956 0.119386 0.828225 4 1 0 1.623525 1.104562 1.071455 5 1 0 -0.448273 0.352179 1.146702 6 1 0 1.769211 -0.352179 1.711053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016808 0.000000 3 N 2.001038 1.464767 0.000000 4 H 2.781608 2.001040 1.016809 0.000000 5 H 1.597626 1.022725 2.045627 2.205468 0.000000 6 H 2.205467 2.045628 1.022725 1.597624 2.394128 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1762355 24.4012840 23.1725509 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1096789164 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.12D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001016 0.000123 -0.003993 Rot= 1.000000 -0.000008 0.000000 0.000032 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.904991696 A.U. after 8 cycles NFock= 8 Conv=0.90D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001890757 -0.001912196 -0.007085783 2 7 -0.002552295 0.001595841 0.007047190 3 7 -0.001127114 -0.001596019 0.007409738 4 1 0.001726728 0.001912154 -0.007128233 5 1 -0.000178413 0.000475628 -0.000174728 6 1 0.000240336 -0.000475409 -0.000068185 ------------------------------------------------------------------- Cartesian Forces: Max 0.007409738 RMS 0.003597160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008076964 RMS 0.002787600 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 207 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45191 R2 -0.00164 0.26427 R3 0.00150 0.00011 0.44323 R4 0.00638 -0.00163 0.00150 0.45191 R5 0.00150 0.00010 -0.00230 0.00150 0.44322 A1 -0.00635 0.03771 -0.00084 -0.00635 -0.00084 A2 0.00434 -0.02928 0.01143 0.00434 0.01144 A3 0.01227 0.06163 0.01204 0.01227 0.01205 A4 -0.00634 0.03771 -0.00084 -0.00635 -0.00084 A5 0.01227 0.06163 0.01204 0.01228 0.01205 A6 0.00434 -0.02929 0.01144 0.00434 0.01144 D1 -0.01203 -0.03339 -0.00276 -0.01203 -0.00276 D2 -0.00067 -0.00317 0.00016 -0.00067 0.00016 D3 -0.00067 -0.00317 0.00017 -0.00067 0.00016 D4 0.01069 0.02704 0.00309 0.01069 0.00308 A1 A2 A3 A4 A5 A1 0.16599 A2 -0.01674 0.12829 A3 -0.01250 -0.03886 0.17174 A4 0.00599 -0.01674 -0.01250 0.16599 A5 -0.01251 -0.03886 0.01175 -0.01251 0.17175 A6 -0.01673 -0.03172 -0.03886 -0.01673 -0.03887 D1 0.00304 -0.01131 -0.01729 0.00304 -0.01729 D2 0.00320 -0.00342 0.00096 0.00320 0.00096 D3 0.00320 -0.00342 0.00096 0.00321 0.00096 D4 0.00336 0.00447 0.01920 0.00337 0.01921 A6 D1 D2 D3 D4 A6 0.12827 D1 -0.01131 0.02537 D2 -0.00342 0.00033 0.00282 D3 -0.00342 0.00033 0.00052 0.00282 D4 0.00447 -0.02242 0.00071 0.00071 0.02614 ITU= 0 Eigenvalues --- 0.02852 0.05977 0.12508 0.16000 0.16000 Eigenvalues --- 0.19156 0.35359 0.44151 0.44553 0.44553 Eigenvalues --- 0.463251000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.85443828D-05 EMin= 2.85207230D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00486140 RMS(Int)= 0.00002526 Iteration 2 RMS(Cart)= 0.00002017 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000646 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92149 0.00026 0.00000 0.00007 0.00007 1.92156 R2 2.76801 0.00083 0.00000 0.00114 0.00114 2.76915 R3 1.93267 0.00021 0.00000 -0.00002 -0.00002 1.93265 R4 1.92149 0.00026 0.00000 0.00007 0.00007 1.92156 R5 1.93267 0.00021 0.00000 -0.00002 -0.00002 1.93265 A1 1.85132 0.00159 0.00000 0.00294 0.00294 1.85426 A2 1.80000 0.00302 0.00000 0.00550 0.00549 1.80549 A3 1.90864 0.00129 0.00000 0.00179 0.00178 1.91042 A4 1.85133 0.00159 0.00000 0.00294 0.00294 1.85426 A5 1.90865 0.00129 0.00000 0.00179 0.00178 1.91043 A6 1.80000 0.00302 0.00000 0.00550 0.00549 1.80549 D1 -2.68781 -0.00808 0.00000 0.00000 -0.00000 -2.68781 D2 -0.75748 -0.00327 0.00000 0.00853 0.00853 -0.74895 D3 -0.75748 -0.00327 0.00000 0.00853 0.00853 -0.74895 D4 1.17285 0.00153 0.00000 0.01705 0.01706 1.18991 Item Value Threshold Converged? Maximum Force 0.000829 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.008755 0.001800 NO RMS Displacement 0.004866 0.001200 NO Predicted change in Energy=-9.139974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015457 -1.106417 0.655961 2 7 0 0.157993 -0.121226 0.473493 3 7 0 1.558523 0.121226 0.829929 4 1 0 1.623647 1.106416 1.073116 5 1 0 -0.451260 0.355412 1.142498 6 1 0 1.773844 -0.355412 1.708789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016848 0.000000 3 N 2.003693 1.465372 0.000000 4 H 2.785195 2.003696 1.016848 0.000000 5 H 1.601121 1.022713 2.047382 2.207727 0.000000 6 H 2.207726 2.047382 1.022713 1.601119 2.403548 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.2924256 24.3803320 23.1245576 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0911052401 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000545 -0.002098 0.002146 Rot= 1.000000 0.000138 0.000000 -0.000542 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.905000832 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001978663 -0.001584386 -0.006669045 2 7 -0.002091866 0.002199219 0.006637159 3 7 -0.001335474 -0.002199368 0.006829482 4 1 0.001450264 0.001584353 -0.006804205 5 1 0.000008927 0.000000823 0.000005780 6 1 -0.000010515 -0.000000640 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.006829482 RMS 0.003402118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007488649 RMS 0.002562478 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 207 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.14D-06 DEPred=-9.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 8.4853D-01 6.8529D-02 Trust test= 1.00D+00 RLast= 2.28D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45190 R2 -0.00170 0.26398 R3 0.00153 0.00015 0.44327 R4 0.00638 -0.00169 0.00152 0.45190 R5 0.00153 0.00014 -0.00226 0.00152 0.44326 A1 -0.00634 0.03766 -0.00079 -0.00635 -0.00079 A2 0.00435 -0.02929 0.01147 0.00435 0.01147 A3 0.01231 0.06171 0.01210 0.01231 0.01210 A4 -0.00634 0.03766 -0.00079 -0.00634 -0.00079 A5 0.01231 0.06171 0.01210 0.01231 0.01210 A6 0.00435 -0.02929 0.01148 0.00435 0.01148 D1 -0.01208 -0.03347 -0.00286 -0.01208 -0.00286 D2 -0.00070 -0.00327 0.00014 -0.00070 0.00014 D3 -0.00070 -0.00327 0.00014 -0.00070 0.00014 D4 0.01068 0.02693 0.00315 0.01068 0.00314 A1 A2 A3 A4 A5 A1 0.16602 A2 -0.01670 0.12832 A3 -0.01243 -0.03880 0.17181 A4 0.00602 -0.01670 -0.01243 0.16602 A5 -0.01243 -0.03881 0.01182 -0.01243 0.17182 A6 -0.01670 -0.03169 -0.03881 -0.01670 -0.03881 D1 0.00292 -0.01140 -0.01743 0.00291 -0.01743 D2 0.00315 -0.00345 0.00094 0.00315 0.00094 D3 0.00316 -0.00345 0.00093 0.00316 0.00093 D4 0.00339 0.00450 0.01930 0.00339 0.01930 A6 D1 D2 D3 D4 A6 0.12830 D1 -0.01140 0.02564 D2 -0.00345 0.00039 0.00281 D3 -0.00345 0.00039 0.00051 0.00282 D4 0.00450 -0.02256 0.00064 0.00064 0.02614 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02843 0.05927 0.12515 0.16000 0.16000 Eigenvalues --- 0.19145 0.35361 0.44156 0.44553 0.44553 Eigenvalues --- 0.463271000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.84334357D-02 Quartic linear search produced a step of -0.00417. Iteration 1 RMS(Cart)= 0.00007376 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92156 0.00000 -0.00000 0.00001 0.00001 1.92157 R2 2.76915 0.00000 -0.00000 0.00011 0.00011 2.76926 R3 1.93265 -0.00000 0.00000 0.00000 0.00000 1.93265 R4 1.92156 0.00000 -0.00000 0.00001 0.00001 1.92157 R5 1.93265 -0.00000 0.00000 0.00000 0.00000 1.93265 A1 1.85426 0.00116 -0.00001 -0.00007 -0.00008 1.85418 A2 1.80549 0.00274 -0.00002 0.00005 0.00003 1.80552 A3 1.91042 0.00105 -0.00001 -0.00010 -0.00011 1.91032 A4 1.85426 0.00116 -0.00001 -0.00007 -0.00008 1.85418 A5 1.91043 0.00105 -0.00001 -0.00010 -0.00011 1.91032 A6 1.80549 0.00274 -0.00002 0.00005 0.00003 1.80552 D1 -2.68781 -0.00749 0.00000 0.00000 0.00000 -2.68781 D2 -0.74895 -0.00329 -0.00004 -0.00002 -0.00005 -0.74900 D3 -0.74895 -0.00329 -0.00004 -0.00002 -0.00005 -0.74900 D4 1.18991 0.00090 -0.00007 -0.00003 -0.00010 1.18981 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.328767D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0168 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4654 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0227 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0168 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0227 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.2413 -DE/DX = 0.0012 ! ! A2 A(1,2,5) 103.4469 -DE/DX = 0.0027 ! ! A3 A(3,2,5) 109.4593 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.2415 -DE/DX = 0.0012 ! ! A5 A(2,3,6) 109.4593 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.4467 -DE/DX = 0.0027 ! ! D1 D(1,2,3,4) -154.0001 -DE/DX = -0.0075 ! ! D2 D(1,2,3,6) -42.9118 -DE/DX = -0.0033 ! ! D3 D(5,2,3,4) -42.9116 -DE/DX = -0.0033 ! ! D4 D(5,2,3,6) 68.1767 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293991 RMS(Int)= 0.00295948 Iteration 2 RMS(Cart)= 0.00001252 RMS(Int)= 0.00295946 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00295946 Iteration 1 RMS(Cart)= 0.00126654 RMS(Int)= 0.00127761 Iteration 2 RMS(Cart)= 0.00054657 RMS(Int)= 0.00142594 Iteration 3 RMS(Cart)= 0.00023615 RMS(Int)= 0.00156661 Iteration 4 RMS(Cart)= 0.00010208 RMS(Int)= 0.00163784 Iteration 5 RMS(Cart)= 0.00004414 RMS(Int)= 0.00167029 Iteration 6 RMS(Cart)= 0.00001908 RMS(Int)= 0.00168460 Iteration 7 RMS(Cart)= 0.00000825 RMS(Int)= 0.00169084 Iteration 8 RMS(Cart)= 0.00000357 RMS(Int)= 0.00169355 Iteration 9 RMS(Cart)= 0.00000154 RMS(Int)= 0.00169473 Iteration 10 RMS(Cart)= 0.00000067 RMS(Int)= 0.00169523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014482 -1.104711 0.661587 2 7 0 0.158758 -0.121148 0.470317 3 7 0 1.559370 0.121148 0.826774 4 1 0 1.620101 1.104711 1.077592 5 1 0 -0.448330 0.355567 1.141236 6 1 0 1.771873 -0.355567 1.706280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016854 0.000000 3 N 2.001756 1.465429 0.000000 4 H 2.779652 2.001758 1.016855 0.000000 5 H 1.597091 1.022714 2.045653 2.200834 0.000000 6 H 2.200832 2.045653 1.022715 1.597089 2.398809 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1262282 24.3938141 23.1519410 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1009843014 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.10D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001015 0.000098 -0.003988 Rot= 1.000000 -0.000006 0.000000 0.000025 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.904761675 A.U. after 8 cycles NFock= 8 Conv=0.95D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001903573 -0.001977967 -0.007078921 2 7 -0.002568960 0.001684908 0.007046025 3 7 -0.001111914 -0.001685057 0.007416668 4 1 0.001712164 0.001977915 -0.007128259 5 1 -0.000178016 0.000476000 -0.000181325 6 1 0.000243153 -0.000475799 -0.000074188 ------------------------------------------------------------------- Cartesian Forces: Max 0.007416668 RMS 0.003605957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008088683 RMS 0.002792254 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 208 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45190 R2 -0.00170 0.26398 R3 0.00153 0.00015 0.44327 R4 0.00638 -0.00169 0.00152 0.45190 R5 0.00153 0.00014 -0.00226 0.00152 0.44326 A1 -0.00634 0.03766 -0.00079 -0.00635 -0.00079 A2 0.00435 -0.02929 0.01147 0.00435 0.01147 A3 0.01231 0.06171 0.01210 0.01231 0.01210 A4 -0.00634 0.03766 -0.00079 -0.00634 -0.00079 A5 0.01231 0.06171 0.01210 0.01231 0.01210 A6 0.00435 -0.02929 0.01148 0.00435 0.01148 D1 -0.01208 -0.03347 -0.00286 -0.01208 -0.00286 D2 -0.00070 -0.00327 0.00014 -0.00070 0.00014 D3 -0.00070 -0.00327 0.00014 -0.00070 0.00014 D4 0.01068 0.02693 0.00315 0.01068 0.00314 A1 A2 A3 A4 A5 A1 0.16602 A2 -0.01670 0.12832 A3 -0.01243 -0.03880 0.17181 A4 0.00602 -0.01670 -0.01243 0.16602 A5 -0.01243 -0.03881 0.01182 -0.01243 0.17182 A6 -0.01670 -0.03169 -0.03881 -0.01670 -0.03881 D1 0.00292 -0.01140 -0.01743 0.00291 -0.01743 D2 0.00315 -0.00345 0.00094 0.00315 0.00094 D3 0.00316 -0.00345 0.00093 0.00316 0.00093 D4 0.00339 0.00450 0.01930 0.00339 0.01930 A6 D1 D2 D3 D4 A6 0.12830 D1 -0.01140 0.02564 D2 -0.00345 0.00039 0.00281 D3 -0.00345 0.00039 0.00051 0.00282 D4 0.00450 -0.02256 0.00064 0.00064 0.02614 ITU= 0 Eigenvalues --- 0.02852 0.05984 0.12496 0.16000 0.16000 Eigenvalues --- 0.19148 0.35348 0.44157 0.44553 0.44553 Eigenvalues --- 0.463281000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.88092681D-05 EMin= 2.85167724D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00490874 RMS(Int)= 0.00002574 Iteration 2 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000656 Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92158 0.00026 0.00000 0.00007 0.00007 1.92165 R2 2.76926 0.00083 0.00000 0.00114 0.00114 2.77040 R3 1.93265 0.00021 0.00000 -0.00003 -0.00003 1.93262 R4 1.92158 0.00026 0.00000 0.00007 0.00007 1.92165 R5 1.93265 0.00021 0.00000 -0.00003 -0.00003 1.93262 A1 1.85147 0.00159 0.00000 0.00297 0.00297 1.85444 A2 1.79911 0.00303 0.00000 0.00556 0.00554 1.80466 A3 1.90785 0.00130 0.00000 0.00180 0.00179 1.90964 A4 1.85148 0.00159 0.00000 0.00297 0.00297 1.85444 A5 1.90785 0.00130 0.00000 0.00180 0.00179 1.90964 A6 1.79911 0.00303 0.00000 0.00556 0.00554 1.80465 D1 -2.67036 -0.00809 0.00000 0.00000 -0.00000 -2.67036 D2 -0.74133 -0.00328 0.00000 0.00860 0.00860 -0.73272 D3 -0.74132 -0.00328 0.00000 0.00860 0.00860 -0.73272 D4 1.18771 0.00153 0.00000 0.01720 0.01721 1.20492 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.008852 0.001800 NO RMS Displacement 0.004913 0.001200 NO Predicted change in Energy=-9.270292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015412 -1.106569 0.663007 2 7 0 0.158321 -0.122992 0.472056 3 7 0 1.558922 0.122992 0.828510 4 1 0 1.620238 1.106568 1.079283 5 1 0 -0.451338 0.358800 1.136964 6 1 0 1.776557 -0.358799 1.703965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016892 0.000000 3 N 2.004429 1.466032 0.000000 4 H 2.783274 2.004432 1.016892 0.000000 5 H 1.600616 1.022697 2.047411 2.203160 0.000000 6 H 2.203158 2.047412 1.022697 1.600614 2.408309 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.2447318 24.3729700 23.1037317 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0824275000 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000556 -0.002102 0.002190 Rot= 1.000000 0.000138 0.000000 -0.000543 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.904770943 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001990392 -0.001644968 -0.006657552 2 7 -0.002108885 0.002283064 0.006624301 3 7 -0.001314382 -0.002283190 0.006826330 4 1 0.001434450 0.001644946 -0.006799646 5 1 0.000009003 0.000001025 0.000005798 6 1 -0.000010579 -0.000000876 0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.006826330 RMS 0.003408078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007492106 RMS 0.002564167 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 208 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.27D-06 DEPred=-9.27D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 8.4853D-01 6.9135D-02 Trust test= 1.00D+00 RLast= 2.30D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45189 R2 -0.00175 0.26370 R3 0.00155 0.00019 0.44331 R4 0.00637 -0.00175 0.00155 0.45190 R5 0.00155 0.00019 -0.00222 0.00154 0.44330 A1 -0.00634 0.03762 -0.00074 -0.00634 -0.00074 A2 0.00435 -0.02930 0.01151 0.00436 0.01151 A3 0.01234 0.06180 0.01215 0.01234 0.01215 A4 -0.00634 0.03762 -0.00074 -0.00634 -0.00074 A5 0.01234 0.06180 0.01215 0.01235 0.01215 A6 0.00435 -0.02930 0.01151 0.00436 0.01152 D1 -0.01213 -0.03357 -0.00297 -0.01213 -0.00296 D2 -0.00073 -0.00337 0.00012 -0.00073 0.00012 D3 -0.00073 -0.00338 0.00012 -0.00073 0.00012 D4 0.01067 0.02682 0.00321 0.01067 0.00320 A1 A2 A3 A4 A5 A1 0.16605 A2 -0.01667 0.12834 A3 -0.01235 -0.03875 0.17189 A4 0.00605 -0.01667 -0.01235 0.16605 A5 -0.01236 -0.03875 0.01189 -0.01236 0.17190 A6 -0.01666 -0.03166 -0.03875 -0.01667 -0.03876 D1 0.00279 -0.01150 -0.01758 0.00279 -0.01758 D2 0.00310 -0.00348 0.00091 0.00310 0.00091 D3 0.00310 -0.00348 0.00090 0.00310 0.00090 D4 0.00341 0.00453 0.01939 0.00341 0.01939 A6 D1 D2 D3 D4 A6 0.12833 D1 -0.01150 0.02592 D2 -0.00348 0.00046 0.00281 D3 -0.00348 0.00046 0.00051 0.00281 D4 0.00453 -0.02270 0.00056 0.00056 0.02613 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02842 0.05934 0.12504 0.16000 0.16000 Eigenvalues --- 0.19137 0.35353 0.44163 0.44553 0.44553 Eigenvalues --- 0.463301000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.84192057D-02 Quartic linear search produced a step of -0.00392. Iteration 1 RMS(Cart)= 0.00007350 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92165 0.00000 -0.00000 0.00001 0.00001 1.92165 R2 2.77040 0.00000 -0.00000 0.00011 0.00011 2.77051 R3 1.93262 -0.00000 0.00000 0.00000 0.00000 1.93262 R4 1.92165 0.00000 -0.00000 0.00001 0.00001 1.92165 R5 1.93262 -0.00000 0.00000 0.00000 0.00000 1.93262 A1 1.85444 0.00116 -0.00001 -0.00007 -0.00008 1.85436 A2 1.80466 0.00275 -0.00002 0.00006 0.00003 1.80469 A3 1.90964 0.00105 -0.00001 -0.00010 -0.00011 1.90953 A4 1.85444 0.00116 -0.00001 -0.00007 -0.00008 1.85436 A5 1.90964 0.00105 -0.00001 -0.00010 -0.00011 1.90953 A6 1.80465 0.00275 -0.00002 0.00006 0.00003 1.80469 D1 -2.67036 -0.00749 0.00000 0.00000 0.00000 -2.67035 D2 -0.73272 -0.00329 -0.00003 -0.00001 -0.00005 -0.73277 D3 -0.73272 -0.00329 -0.00003 -0.00001 -0.00005 -0.73277 D4 1.20492 0.00090 -0.00007 -0.00003 -0.00010 1.20482 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000169 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.358153D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0169 -DE/DX = 0.0 ! ! R2 R(2,3) 1.466 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0227 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0169 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0227 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.2516 -DE/DX = 0.0012 ! ! A2 A(1,2,5) 103.3992 -DE/DX = 0.0027 ! ! A3 A(3,2,5) 109.4144 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.2518 -DE/DX = 0.0012 ! ! A5 A(2,3,6) 109.4144 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.399 -DE/DX = 0.0027 ! ! D1 D(1,2,3,4) -153.0001 -DE/DX = -0.0075 ! ! D2 D(1,2,3,6) -41.9818 -DE/DX = -0.0033 ! ! D3 D(5,2,3,4) -41.9817 -DE/DX = -0.0033 ! ! D4 D(5,2,3,6) 69.0366 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00294050 RMS(Int)= 0.00296025 Iteration 2 RMS(Cart)= 0.00001253 RMS(Int)= 0.00296023 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00296023 Iteration 1 RMS(Cart)= 0.00126743 RMS(Int)= 0.00127860 Iteration 2 RMS(Cart)= 0.00054724 RMS(Int)= 0.00142705 Iteration 3 RMS(Cart)= 0.00023656 RMS(Int)= 0.00156793 Iteration 4 RMS(Cart)= 0.00010231 RMS(Int)= 0.00163930 Iteration 5 RMS(Cart)= 0.00004426 RMS(Int)= 0.00167183 Iteration 6 RMS(Cart)= 0.00001915 RMS(Int)= 0.00168619 Iteration 7 RMS(Cart)= 0.00000828 RMS(Int)= 0.00169246 Iteration 8 RMS(Cart)= 0.00000358 RMS(Int)= 0.00169518 Iteration 9 RMS(Cart)= 0.00000155 RMS(Int)= 0.00169636 Iteration 10 RMS(Cart)= 0.00000067 RMS(Int)= 0.00169687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014423 -1.104809 0.668630 2 7 0 0.159088 -0.122935 0.468885 3 7 0 1.559764 0.122935 0.825358 4 1 0 1.616682 1.104809 1.083749 5 1 0 -0.448419 0.358940 1.135702 6 1 0 1.774597 -0.358940 1.701461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016898 0.000000 3 N 2.002494 1.466089 0.000000 4 H 2.777632 2.002496 1.016899 0.000000 5 H 1.596581 1.022698 2.045680 2.196283 0.000000 6 H 2.196282 2.045681 1.022698 1.596579 2.403588 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0790580 24.3861600 23.1313280 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0923139248 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.08D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001014 0.000073 -0.003983 Rot= 1.000000 -0.000005 0.000000 0.000019 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.904531576 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001914654 -0.002042021 -0.007064691 2 7 -0.002583845 0.001771959 0.007037529 3 7 -0.001094777 -0.001772074 0.007416308 4 1 0.001695596 0.002041968 -0.007120965 5 1 -0.000177629 0.000476254 -0.000187951 6 1 0.000246000 -0.000476086 -0.000080231 ------------------------------------------------------------------- Cartesian Forces: Max 0.007416308 RMS 0.003611471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008092988 RMS 0.002794346 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 209 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45189 R2 -0.00175 0.26370 R3 0.00155 0.00019 0.44331 R4 0.00637 -0.00175 0.00155 0.45190 R5 0.00155 0.00019 -0.00222 0.00154 0.44330 A1 -0.00634 0.03762 -0.00074 -0.00634 -0.00074 A2 0.00435 -0.02930 0.01151 0.00436 0.01151 A3 0.01234 0.06180 0.01215 0.01234 0.01215 A4 -0.00634 0.03762 -0.00074 -0.00634 -0.00074 A5 0.01234 0.06180 0.01215 0.01235 0.01215 A6 0.00435 -0.02930 0.01151 0.00436 0.01152 D1 -0.01213 -0.03357 -0.00297 -0.01213 -0.00296 D2 -0.00073 -0.00337 0.00012 -0.00073 0.00012 D3 -0.00073 -0.00338 0.00012 -0.00073 0.00012 D4 0.01067 0.02682 0.00321 0.01067 0.00320 A1 A2 A3 A4 A5 A1 0.16605 A2 -0.01667 0.12834 A3 -0.01235 -0.03875 0.17189 A4 0.00605 -0.01667 -0.01235 0.16605 A5 -0.01236 -0.03875 0.01189 -0.01236 0.17190 A6 -0.01666 -0.03166 -0.03875 -0.01667 -0.03876 D1 0.00279 -0.01150 -0.01758 0.00279 -0.01758 D2 0.00310 -0.00348 0.00091 0.00310 0.00091 D3 0.00310 -0.00348 0.00090 0.00310 0.00090 D4 0.00341 0.00453 0.01939 0.00341 0.01939 A6 D1 D2 D3 D4 A6 0.12833 D1 -0.01150 0.02592 D2 -0.00348 0.00046 0.00281 D3 -0.00348 0.00046 0.00051 0.00281 D4 0.00453 -0.02270 0.00056 0.00056 0.02613 ITU= 0 Eigenvalues --- 0.02850 0.05991 0.12484 0.16000 0.16000 Eigenvalues --- 0.19140 0.35340 0.44164 0.44553 0.44553 Eigenvalues --- 0.463311000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.90680956D-05 EMin= 2.85030299D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00495734 RMS(Int)= 0.00002625 Iteration 2 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000667 Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92166 0.00026 0.00000 0.00007 0.00007 1.92173 R2 2.77051 0.00083 0.00000 0.00113 0.00113 2.77164 R3 1.93262 0.00021 0.00000 -0.00004 -0.00004 1.93257 R4 1.92166 0.00026 0.00000 0.00007 0.00007 1.92173 R5 1.93262 0.00021 0.00000 -0.00004 -0.00004 1.93258 A1 1.85166 0.00159 0.00000 0.00300 0.00300 1.85466 A2 1.79827 0.00304 0.00000 0.00562 0.00560 1.80387 A3 1.90706 0.00130 0.00000 0.00181 0.00181 1.90887 A4 1.85166 0.00159 0.00000 0.00300 0.00300 1.85466 A5 1.90706 0.00130 0.00000 0.00181 0.00181 1.90887 A6 1.79827 0.00304 0.00000 0.00562 0.00560 1.80387 D1 -2.65290 -0.00809 0.00000 0.00000 -0.00000 -2.65290 D2 -0.72509 -0.00328 0.00000 0.00868 0.00868 -0.71641 D3 -0.72509 -0.00328 0.00000 0.00868 0.00868 -0.71641 D4 1.20273 0.00154 0.00000 0.01735 0.01736 1.22009 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.008952 0.001800 NO RMS Displacement 0.004962 0.001200 NO Predicted change in Energy=-9.402809D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015383 -1.106671 0.670070 2 7 0 0.158649 -0.124782 0.470661 3 7 0 1.559301 0.124782 0.827128 4 1 0 1.616836 1.106670 1.085473 5 1 0 -0.451448 0.362172 1.131358 6 1 0 1.779334 -0.362172 1.699095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016934 0.000000 3 N 2.005186 1.466689 0.000000 4 H 2.781290 2.005188 1.016935 0.000000 5 H 1.600137 1.022675 2.047442 2.198678 0.000000 6 H 2.198677 2.047443 1.022675 1.600136 2.413170 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1999184 24.3654403 23.0829129 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0737819339 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.11D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000567 -0.002106 0.002234 Rot= 1.000000 0.000138 0.000000 -0.000544 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.904540978 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002000263 -0.001703709 -0.006638626 2 7 -0.002124059 0.002364439 0.006604000 3 7 -0.001291352 -0.002364537 0.006815757 4 1 0.001416709 0.001703697 -0.006787648 5 1 0.000009072 0.000001233 0.000005818 6 1 -0.000010633 -0.000001124 0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.006815757 RMS 0.003410647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007487988 RMS 0.002563226 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 209 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.40D-06 DEPred=-9.40D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 8.4853D-01 6.9759D-02 Trust test= 1.00D+00 RLast= 2.33D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45189 R2 -0.00180 0.26345 R3 0.00157 0.00024 0.44335 R4 0.00636 -0.00180 0.00157 0.45189 R5 0.00157 0.00023 -0.00218 0.00156 0.44334 A1 -0.00634 0.03758 -0.00069 -0.00634 -0.00069 A2 0.00436 -0.02931 0.01154 0.00437 0.01155 A3 0.01237 0.06188 0.01221 0.01238 0.01221 A4 -0.00633 0.03758 -0.00069 -0.00634 -0.00069 A5 0.01238 0.06188 0.01221 0.01238 0.01221 A6 0.00436 -0.02931 0.01155 0.00437 0.01155 D1 -0.01218 -0.03367 -0.00307 -0.01218 -0.00307 D2 -0.00076 -0.00348 0.00009 -0.00076 0.00009 D3 -0.00076 -0.00348 0.00010 -0.00076 0.00010 D4 0.01066 0.02671 0.00326 0.01066 0.00326 A1 A2 A3 A4 A5 A1 0.16609 A2 -0.01664 0.12837 A3 -0.01228 -0.03869 0.17196 A4 0.00609 -0.01664 -0.01228 0.16609 A5 -0.01228 -0.03870 0.01197 -0.01228 0.17197 A6 -0.01663 -0.03164 -0.03870 -0.01664 -0.03871 D1 0.00267 -0.01159 -0.01772 0.00266 -0.01773 D2 0.00304 -0.00352 0.00088 0.00304 0.00088 D3 0.00305 -0.00352 0.00088 0.00305 0.00088 D4 0.00343 0.00456 0.01948 0.00343 0.01949 A6 D1 D2 D3 D4 A6 0.12836 D1 -0.01159 0.02620 D2 -0.00352 0.00053 0.00281 D3 -0.00352 0.00053 0.00051 0.00281 D4 0.00455 -0.02285 0.00049 0.00048 0.02612 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02840 0.05940 0.12493 0.16000 0.16000 Eigenvalues --- 0.19129 0.35347 0.44169 0.44553 0.44553 Eigenvalues --- 0.463321000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.83951850D-02 Quartic linear search produced a step of -0.00367. Iteration 1 RMS(Cart)= 0.00007320 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92173 0.00000 -0.00000 0.00001 0.00001 1.92173 R2 2.77164 0.00000 -0.00000 0.00011 0.00011 2.77175 R3 1.93257 -0.00000 0.00000 0.00000 0.00000 1.93258 R4 1.92173 0.00000 -0.00000 0.00001 0.00001 1.92174 R5 1.93258 -0.00000 0.00000 0.00000 0.00000 1.93258 A1 1.85466 0.00115 -0.00001 -0.00007 -0.00008 1.85458 A2 1.80387 0.00275 -0.00002 0.00006 0.00004 1.80391 A3 1.90887 0.00105 -0.00001 -0.00010 -0.00011 1.90876 A4 1.85466 0.00115 -0.00001 -0.00007 -0.00008 1.85458 A5 1.90887 0.00105 -0.00001 -0.00010 -0.00011 1.90876 A6 1.80387 0.00275 -0.00002 0.00006 0.00004 1.80391 D1 -2.65290 -0.00749 0.00000 0.00000 0.00000 -2.65290 D2 -0.71641 -0.00329 -0.00003 -0.00001 -0.00004 -0.71645 D3 -0.71641 -0.00329 -0.00003 -0.00001 -0.00004 -0.71645 D4 1.22009 0.00090 -0.00006 -0.00003 -0.00009 1.22000 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000167 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.387096D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0169 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4667 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0227 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0169 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0227 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.2639 -DE/DX = 0.0012 ! ! A2 A(1,2,5) 103.3543 -DE/DX = 0.0027 ! ! A3 A(3,2,5) 109.3703 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.264 -DE/DX = 0.0012 ! ! A5 A(2,3,6) 109.3703 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.3542 -DE/DX = 0.0027 ! ! D1 D(1,2,3,4) -152.0001 -DE/DX = -0.0075 ! ! D2 D(1,2,3,6) -41.0471 -DE/DX = -0.0033 ! ! D3 D(5,2,3,4) -41.047 -DE/DX = -0.0033 ! ! D4 D(5,2,3,6) 69.906 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00294110 RMS(Int)= 0.00296096 Iteration 2 RMS(Cart)= 0.00001255 RMS(Int)= 0.00296094 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00296094 Iteration 1 RMS(Cart)= 0.00126829 RMS(Int)= 0.00127951 Iteration 2 RMS(Cart)= 0.00054787 RMS(Int)= 0.00142809 Iteration 3 RMS(Cart)= 0.00023694 RMS(Int)= 0.00156915 Iteration 4 RMS(Cart)= 0.00010252 RMS(Int)= 0.00164066 Iteration 5 RMS(Cart)= 0.00004437 RMS(Int)= 0.00167326 Iteration 6 RMS(Cart)= 0.00001920 RMS(Int)= 0.00168767 Iteration 7 RMS(Cart)= 0.00000831 RMS(Int)= 0.00169395 Iteration 8 RMS(Cart)= 0.00000360 RMS(Int)= 0.00169668 Iteration 9 RMS(Cart)= 0.00000156 RMS(Int)= 0.00169787 Iteration 10 RMS(Cart)= 0.00000067 RMS(Int)= 0.00169838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014381 -1.104858 0.675690 2 7 0 0.159419 -0.124747 0.467496 3 7 0 1.560138 0.124747 0.823980 4 1 0 1.613270 1.104858 1.089929 5 1 0 -0.448542 0.362297 1.130096 6 1 0 1.777385 -0.362297 1.696596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016941 0.000000 3 N 2.003254 1.466745 0.000000 4 H 2.775551 2.003256 1.016941 0.000000 5 H 1.596097 1.022676 2.045710 2.191820 0.000000 6 H 2.191819 2.045711 1.022676 1.596096 2.408466 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0347487 24.3783425 23.1107202 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0836759225 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.06D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001012 0.000048 -0.003977 Rot= 1.000000 -0.000003 0.000000 0.000012 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.904301640 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001923916 -0.002104122 -0.007042937 2 7 -0.002596845 0.001856681 0.007021552 3 7 -0.001075722 -0.001856759 0.007408482 4 1 0.001677028 0.002104075 -0.007106184 5 1 -0.000177249 0.000476392 -0.000194606 6 1 0.000248873 -0.000476265 -0.000086308 ------------------------------------------------------------------- Cartesian Forces: Max 0.007408482 RMS 0.003613593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008089662 RMS 0.002793799 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 210 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45189 R2 -0.00180 0.26345 R3 0.00157 0.00024 0.44335 R4 0.00636 -0.00180 0.00157 0.45189 R5 0.00157 0.00023 -0.00218 0.00156 0.44334 A1 -0.00634 0.03758 -0.00069 -0.00634 -0.00069 A2 0.00436 -0.02931 0.01154 0.00437 0.01155 A3 0.01237 0.06188 0.01221 0.01238 0.01221 A4 -0.00633 0.03758 -0.00069 -0.00634 -0.00069 A5 0.01238 0.06188 0.01221 0.01238 0.01221 A6 0.00436 -0.02931 0.01155 0.00437 0.01155 D1 -0.01218 -0.03367 -0.00307 -0.01218 -0.00307 D2 -0.00076 -0.00348 0.00009 -0.00076 0.00009 D3 -0.00076 -0.00348 0.00010 -0.00076 0.00010 D4 0.01066 0.02671 0.00326 0.01066 0.00326 A1 A2 A3 A4 A5 A1 0.16609 A2 -0.01664 0.12837 A3 -0.01228 -0.03869 0.17196 A4 0.00609 -0.01664 -0.01228 0.16609 A5 -0.01228 -0.03870 0.01197 -0.01228 0.17197 A6 -0.01663 -0.03164 -0.03870 -0.01664 -0.03871 D1 0.00267 -0.01159 -0.01772 0.00266 -0.01773 D2 0.00304 -0.00352 0.00088 0.00304 0.00088 D3 0.00305 -0.00352 0.00088 0.00305 0.00088 D4 0.00343 0.00456 0.01948 0.00343 0.01949 A6 D1 D2 D3 D4 A6 0.12836 D1 -0.01159 0.02620 D2 -0.00352 0.00053 0.00281 D3 -0.00352 0.00053 0.00051 0.00281 D4 0.00455 -0.02285 0.00049 0.00048 0.02612 ITU= 0 Eigenvalues --- 0.02848 0.05997 0.12473 0.16000 0.16000 Eigenvalues --- 0.19132 0.35334 0.44170 0.44553 0.44553 Eigenvalues --- 0.463331000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.93410991D-05 EMin= 2.84794822D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00500718 RMS(Int)= 0.00002677 Iteration 2 RMS(Cart)= 0.00002120 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000679 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92174 0.00026 0.00000 0.00006 0.00006 1.92180 R2 2.77175 0.00083 0.00000 0.00113 0.00113 2.77287 R3 1.93258 0.00021 0.00000 -0.00006 -0.00006 1.93252 R4 1.92174 0.00026 0.00000 0.00006 0.00006 1.92181 R5 1.93258 0.00021 0.00000 -0.00006 -0.00006 1.93252 A1 1.85188 0.00159 0.00000 0.00304 0.00303 1.85490 A2 1.79749 0.00304 0.00000 0.00567 0.00566 1.80314 A3 1.90629 0.00130 0.00000 0.00183 0.00182 1.90812 A4 1.85188 0.00159 0.00000 0.00304 0.00303 1.85491 A5 1.90630 0.00130 0.00000 0.00183 0.00182 1.90812 A6 1.79748 0.00304 0.00000 0.00567 0.00566 1.80314 D1 -2.63545 -0.00809 0.00000 0.00000 -0.00000 -2.63545 D2 -0.70877 -0.00328 0.00000 0.00876 0.00876 -0.70001 D3 -0.70877 -0.00328 0.00000 0.00876 0.00876 -0.70001 D4 1.21791 0.00154 0.00000 0.01751 0.01752 1.23543 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.009053 0.001800 NO RMS Displacement 0.005012 0.001200 NO Predicted change in Energy=-9.537500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015370 -1.106723 0.677150 2 7 0 0.158977 -0.126598 0.469310 3 7 0 1.559658 0.126598 0.825784 4 1 0 1.613440 1.106722 1.091685 5 1 0 -0.451592 0.365529 1.125680 6 1 0 1.782175 -0.365528 1.694176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016975 0.000000 3 N 2.005963 1.467342 0.000000 4 H 2.779245 2.005965 1.016976 0.000000 5 H 1.599685 1.022646 2.047475 2.194284 0.000000 6 H 2.194284 2.047476 1.022647 1.599684 2.418130 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1580066 24.3577642 23.0621106 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0651770650 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.09D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000579 -0.002110 0.002280 Rot= 1.000000 0.000139 0.000000 -0.000545 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.904311179 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002008186 -0.001760366 -0.006612116 2 7 -0.002137281 0.002443017 0.006576115 3 7 -0.001266412 -0.002443083 0.006797589 4 1 0.001397051 0.001760364 -0.006768047 5 1 0.000009135 0.000001449 0.000005838 6 1 -0.000010680 -0.000001381 0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.006797589 RMS 0.003409711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007476081 RMS 0.002559581 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 210 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.54D-06 DEPred=-9.54D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 8.4853D-01 7.0401D-02 Trust test= 1.00D+00 RLast= 2.35D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 -0.00186 0.26322 R3 0.00159 0.00029 0.44339 R4 0.00635 -0.00185 0.00159 0.45188 R5 0.00159 0.00028 -0.00214 0.00158 0.44338 A1 -0.00634 0.03755 -0.00064 -0.00634 -0.00065 A2 0.00437 -0.02931 0.01158 0.00437 0.01158 A3 0.01241 0.06197 0.01226 0.01241 0.01226 A4 -0.00633 0.03755 -0.00064 -0.00634 -0.00064 A5 0.01241 0.06197 0.01226 0.01241 0.01226 A6 0.00437 -0.02932 0.01158 0.00437 0.01159 D1 -0.01223 -0.03378 -0.00318 -0.01223 -0.00317 D2 -0.00079 -0.00358 0.00007 -0.00079 0.00007 D3 -0.00079 -0.00358 0.00007 -0.00079 0.00007 D4 0.01064 0.02662 0.00332 0.01064 0.00331 A1 A2 A3 A4 A5 A1 0.16612 A2 -0.01661 0.12839 A3 -0.01220 -0.03864 0.17204 A4 0.00612 -0.01662 -0.01220 0.16612 A5 -0.01221 -0.03864 0.01204 -0.01221 0.17205 A6 -0.01661 -0.03162 -0.03865 -0.01661 -0.03865 D1 0.00254 -0.01168 -0.01788 0.00254 -0.01788 D2 0.00299 -0.00355 0.00085 0.00299 0.00085 D3 0.00300 -0.00355 0.00085 0.00300 0.00085 D4 0.00345 0.00458 0.01958 0.00345 0.01958 A6 D1 D2 D3 D4 A6 0.12838 D1 -0.01168 0.02649 D2 -0.00355 0.00060 0.00280 D3 -0.00355 0.00060 0.00050 0.00280 D4 0.00458 -0.02299 0.00041 0.00041 0.02610 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02836 0.05947 0.12482 0.16000 0.16000 Eigenvalues --- 0.19122 0.35343 0.44175 0.44553 0.44553 Eigenvalues --- 0.463351000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.83613885D-02 Quartic linear search produced a step of -0.00342. Iteration 1 RMS(Cart)= 0.00007286 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92180 0.00000 -0.00000 0.00001 0.00001 1.92181 R2 2.77287 0.00000 -0.00000 0.00011 0.00011 2.77298 R3 1.93252 -0.00000 0.00000 0.00000 0.00000 1.93252 R4 1.92181 0.00000 -0.00000 0.00001 0.00001 1.92181 R5 1.93252 -0.00000 0.00000 0.00000 0.00000 1.93252 A1 1.85490 0.00115 -0.00001 -0.00007 -0.00008 1.85483 A2 1.80314 0.00275 -0.00002 0.00006 0.00004 1.80318 A3 1.90812 0.00105 -0.00001 -0.00010 -0.00011 1.90801 A4 1.85491 0.00115 -0.00001 -0.00007 -0.00008 1.85483 A5 1.90812 0.00105 -0.00001 -0.00010 -0.00011 1.90801 A6 1.80314 0.00275 -0.00002 0.00006 0.00004 1.80318 D1 -2.63545 -0.00748 0.00000 0.00000 0.00000 -2.63545 D2 -0.70001 -0.00329 -0.00003 -0.00001 -0.00004 -0.70005 D3 -0.70001 -0.00329 -0.00003 -0.00001 -0.00004 -0.70005 D4 1.23543 0.00090 -0.00006 -0.00002 -0.00008 1.23535 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.415496D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.017 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4673 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0226 -DE/DX = 0.0 ! ! R4 R(3,4) 1.017 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0226 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.2782 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 103.3125 -DE/DX = 0.0027 ! ! A3 A(3,2,5) 109.327 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.2783 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 109.3271 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.3123 -DE/DX = 0.0027 ! ! D1 D(1,2,3,4) -151.0001 -DE/DX = -0.0075 ! ! D2 D(1,2,3,6) -40.1076 -DE/DX = -0.0033 ! ! D3 D(5,2,3,4) -40.1075 -DE/DX = -0.0033 ! ! D4 D(5,2,3,6) 70.7851 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00294172 RMS(Int)= 0.00296162 Iteration 2 RMS(Cart)= 0.00001256 RMS(Int)= 0.00296160 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00296160 Iteration 1 RMS(Cart)= 0.00126910 RMS(Int)= 0.00128035 Iteration 2 RMS(Cart)= 0.00054846 RMS(Int)= 0.00142904 Iteration 3 RMS(Cart)= 0.00023730 RMS(Int)= 0.00157028 Iteration 4 RMS(Cart)= 0.00010272 RMS(Int)= 0.00164191 Iteration 5 RMS(Cart)= 0.00004448 RMS(Int)= 0.00167458 Iteration 6 RMS(Cart)= 0.00001926 RMS(Int)= 0.00168902 Iteration 7 RMS(Cart)= 0.00000834 RMS(Int)= 0.00169533 Iteration 8 RMS(Cart)= 0.00000361 RMS(Int)= 0.00169807 Iteration 9 RMS(Cart)= 0.00000156 RMS(Int)= 0.00169926 Iteration 10 RMS(Cart)= 0.00000068 RMS(Int)= 0.00169977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014355 -1.104856 0.682765 2 7 0 0.159749 -0.126584 0.466149 3 7 0 1.560491 0.126584 0.822639 4 1 0 1.609864 1.104856 1.096132 5 1 0 -0.448698 0.365640 1.124417 6 1 0 1.780237 -0.365639 1.691683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016982 0.000000 3 N 2.004033 1.467398 0.000000 4 H 2.773408 2.004035 1.016982 0.000000 5 H 1.595641 1.022648 2.045741 2.187446 0.000000 6 H 2.187445 2.045742 1.022648 1.595640 2.413444 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.9933215 24.3703830 23.0901271 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0750788692 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.04D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001011 0.000023 -0.003972 Rot= 1.000000 -0.000001 0.000000 0.000006 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.904072116 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001931271 -0.002164026 -0.007013508 2 7 -0.002607857 0.001938749 0.006997947 3 7 -0.001054773 -0.001938795 0.007393014 4 1 0.001656468 0.002163993 -0.007083751 5 1 -0.000176876 0.000476416 -0.000201289 6 1 0.000251767 -0.000476336 -0.000092414 ------------------------------------------------------------------- Cartesian Forces: Max 0.007393014 RMS 0.003612210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008078485 RMS 0.002790537 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 211 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 -0.00186 0.26322 R3 0.00159 0.00029 0.44339 R4 0.00635 -0.00185 0.00159 0.45188 R5 0.00159 0.00028 -0.00214 0.00158 0.44338 A1 -0.00634 0.03755 -0.00064 -0.00634 -0.00065 A2 0.00437 -0.02931 0.01158 0.00437 0.01158 A3 0.01241 0.06197 0.01226 0.01241 0.01226 A4 -0.00633 0.03755 -0.00064 -0.00634 -0.00064 A5 0.01241 0.06197 0.01226 0.01241 0.01226 A6 0.00437 -0.02932 0.01158 0.00437 0.01159 D1 -0.01223 -0.03378 -0.00318 -0.01223 -0.00317 D2 -0.00079 -0.00358 0.00007 -0.00079 0.00007 D3 -0.00079 -0.00358 0.00007 -0.00079 0.00007 D4 0.01064 0.02662 0.00332 0.01064 0.00331 A1 A2 A3 A4 A5 A1 0.16612 A2 -0.01661 0.12839 A3 -0.01220 -0.03864 0.17204 A4 0.00612 -0.01662 -0.01220 0.16612 A5 -0.01221 -0.03864 0.01204 -0.01221 0.17205 A6 -0.01661 -0.03162 -0.03865 -0.01661 -0.03865 D1 0.00254 -0.01168 -0.01788 0.00254 -0.01788 D2 0.00299 -0.00355 0.00085 0.00299 0.00085 D3 0.00300 -0.00355 0.00085 0.00300 0.00085 D4 0.00345 0.00458 0.01958 0.00345 0.01958 A6 D1 D2 D3 D4 A6 0.12838 D1 -0.01168 0.02649 D2 -0.00355 0.00060 0.00280 D3 -0.00355 0.00060 0.00050 0.00280 D4 0.00458 -0.02299 0.00041 0.00041 0.02610 ITU= 0 Eigenvalues --- 0.02845 0.06003 0.12462 0.16000 0.16000 Eigenvalues --- 0.19124 0.35330 0.44176 0.44553 0.44553 Eigenvalues --- 0.463351000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.96181742D-05 EMin= 2.84461434D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00505826 RMS(Int)= 0.00002731 Iteration 2 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000691 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92182 0.00026 0.00000 0.00006 0.00006 1.92188 R2 2.77298 0.00082 0.00000 0.00112 0.00112 2.77410 R3 1.93252 0.00020 0.00000 -0.00007 -0.00007 1.93246 R4 1.92182 0.00026 0.00000 0.00006 0.00006 1.92188 R5 1.93253 0.00020 0.00000 -0.00007 -0.00007 1.93246 A1 1.85213 0.00159 0.00000 0.00307 0.00306 1.85519 A2 1.79675 0.00304 0.00000 0.00573 0.00571 1.80247 A3 1.90554 0.00130 0.00000 0.00184 0.00184 1.90738 A4 1.85213 0.00159 0.00000 0.00307 0.00306 1.85519 A5 1.90554 0.00130 0.00000 0.00184 0.00184 1.90738 A6 1.79675 0.00304 0.00000 0.00573 0.00571 1.80247 D1 -2.61800 -0.00808 0.00000 0.00000 -0.00000 -2.61800 D2 -0.69237 -0.00327 0.00000 0.00884 0.00884 -0.68352 D3 -0.69236 -0.00327 0.00000 0.00884 0.00884 -0.68352 D4 1.23326 0.00154 0.00000 0.01767 0.01768 1.25095 Item Value Threshold Converged? Maximum Force 0.000824 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.009155 0.001800 NO RMS Displacement 0.005063 0.001200 NO Predicted change in Energy=-9.674321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015375 -1.106725 0.684247 2 7 0 0.159306 -0.128439 0.468002 3 7 0 1.559995 0.128439 0.824479 4 1 0 1.610051 1.106725 1.097921 5 1 0 -0.451770 0.368870 1.119928 6 1 0 1.785082 -0.368870 1.689208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017014 0.000000 3 N 2.006760 1.467989 0.000000 4 H 2.777138 2.006761 1.017015 0.000000 5 H 1.599262 1.022612 2.047509 2.189982 0.000000 6 H 2.189982 2.047511 1.022613 1.599261 2.423189 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1190153 24.3499641 23.0413352 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0566218627 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.07D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000591 -0.002113 0.002326 Rot= 1.000000 0.000139 0.000000 -0.000546 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.904081794 A.U. after 8 cycles NFock= 8 Conv=0.99D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002014068 -0.001814692 -0.006577878 2 7 -0.002148440 0.002518461 0.006540511 3 7 -0.001239592 -0.002518495 0.006771657 4 1 0.001375492 0.001814697 -0.006740682 5 1 0.000009193 0.000001674 0.000005851 6 1 -0.000010720 -0.000001646 0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.006771657 RMS 0.003405157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007456166 RMS 0.002553156 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 211 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.68D-06 DEPred=-9.67D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 8.4853D-01 7.1063D-02 Trust test= 1.00D+00 RLast= 2.37D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45186 R2 -0.00190 0.26302 R3 0.00161 0.00034 0.44342 R4 0.00634 -0.00190 0.00160 0.45187 R5 0.00161 0.00033 -0.00210 0.00160 0.44342 A1 -0.00634 0.03753 -0.00059 -0.00634 -0.00060 A2 0.00437 -0.02932 0.01161 0.00437 0.01162 A3 0.01244 0.06207 0.01232 0.01245 0.01232 A4 -0.00633 0.03753 -0.00059 -0.00634 -0.00060 A5 0.01245 0.06207 0.01232 0.01245 0.01232 A6 0.00437 -0.02932 0.01162 0.00437 0.01162 D1 -0.01228 -0.03390 -0.00328 -0.01228 -0.00328 D2 -0.00082 -0.00369 0.00004 -0.00083 0.00004 D3 -0.00083 -0.00369 0.00005 -0.00083 0.00005 D4 0.01063 0.02653 0.00338 0.01063 0.00337 A1 A2 A3 A4 A5 A1 0.16615 A2 -0.01659 0.12841 A3 -0.01212 -0.03859 0.17212 A4 0.00615 -0.01659 -0.01212 0.16615 A5 -0.01213 -0.03859 0.01212 -0.01213 0.17213 A6 -0.01658 -0.03160 -0.03859 -0.01658 -0.03860 D1 0.00241 -0.01178 -0.01803 0.00241 -0.01804 D2 0.00293 -0.00359 0.00082 0.00293 0.00082 D3 0.00294 -0.00359 0.00082 0.00294 0.00082 D4 0.00346 0.00460 0.01967 0.00347 0.01968 A6 D1 D2 D3 D4 A6 0.12840 D1 -0.01177 0.02679 D2 -0.00359 0.00067 0.00280 D3 -0.00359 0.00068 0.00050 0.00280 D4 0.00459 -0.02314 0.00033 0.00032 0.02609 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02832 0.05952 0.12472 0.16000 0.16000 Eigenvalues --- 0.19114 0.35342 0.44181 0.44553 0.44553 Eigenvalues --- 0.463371000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.83178565D-02 Quartic linear search produced a step of -0.00316. Iteration 1 RMS(Cart)= 0.00007248 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92188 0.00000 -0.00000 0.00001 0.00001 1.92189 R2 2.77410 0.00000 -0.00000 0.00011 0.00011 2.77420 R3 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 R4 1.92188 0.00000 -0.00000 0.00001 0.00001 1.92189 R5 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A1 1.85519 0.00114 -0.00001 -0.00007 -0.00008 1.85511 A2 1.80247 0.00274 -0.00002 0.00006 0.00004 1.80251 A3 1.90738 0.00104 -0.00001 -0.00010 -0.00011 1.90727 A4 1.85519 0.00114 -0.00001 -0.00007 -0.00008 1.85511 A5 1.90738 0.00104 -0.00001 -0.00010 -0.00011 1.90727 A6 1.80247 0.00274 -0.00002 0.00006 0.00004 1.80251 D1 -2.61800 -0.00746 0.00000 0.00000 0.00000 -2.61799 D2 -0.68352 -0.00328 -0.00003 -0.00001 -0.00004 -0.68356 D3 -0.68352 -0.00328 -0.00003 -0.00001 -0.00004 -0.68356 D4 1.25095 0.00089 -0.00006 -0.00002 -0.00008 1.25087 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000164 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.443227D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.017 -DE/DX = 0.0 ! ! R2 R(2,3) 1.468 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0226 -DE/DX = 0.0 ! ! R4 R(3,4) 1.017 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0226 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.2944 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 103.2738 -DE/DX = 0.0027 ! ! A3 A(3,2,5) 109.2846 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.2945 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 109.2847 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.2737 -DE/DX = 0.0027 ! ! D1 D(1,2,3,4) -150.0001 -DE/DX = -0.0075 ! ! D2 D(1,2,3,6) -39.1631 -DE/DX = -0.0033 ! ! D3 D(5,2,3,4) -39.163 -DE/DX = -0.0033 ! ! D4 D(5,2,3,6) 71.6741 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00294236 RMS(Int)= 0.00296222 Iteration 2 RMS(Cart)= 0.00001257 RMS(Int)= 0.00296220 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00296220 Iteration 1 RMS(Cart)= 0.00126988 RMS(Int)= 0.00128112 Iteration 2 RMS(Cart)= 0.00054901 RMS(Int)= 0.00142991 Iteration 3 RMS(Cart)= 0.00023763 RMS(Int)= 0.00157130 Iteration 4 RMS(Cart)= 0.00010291 RMS(Int)= 0.00164305 Iteration 5 RMS(Cart)= 0.00004457 RMS(Int)= 0.00167579 Iteration 6 RMS(Cart)= 0.00001931 RMS(Int)= 0.00169026 Iteration 7 RMS(Cart)= 0.00000836 RMS(Int)= 0.00169659 Iteration 8 RMS(Cart)= 0.00000362 RMS(Int)= 0.00169934 Iteration 9 RMS(Cart)= 0.00000157 RMS(Int)= 0.00170053 Iteration 10 RMS(Cart)= 0.00000068 RMS(Int)= 0.00170105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014346 -1.104805 0.689857 2 7 0 0.160080 -0.128446 0.464848 3 7 0 1.560822 0.128446 0.821338 4 1 0 1.606466 1.104805 1.102357 5 1 0 -0.448888 0.368966 1.118665 6 1 0 1.783154 -0.368966 1.686722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017021 0.000000 3 N 2.004832 1.468045 0.000000 4 H 2.771204 2.004834 1.017021 0.000000 5 H 1.595214 1.022614 2.045774 2.183165 0.000000 6 H 2.183164 2.045775 1.022614 1.595213 2.418522 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.9547949 24.3623041 23.0695591 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0665317652 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.02D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001009 -0.000002 -0.003966 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.903843263 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001936632 -0.002221484 -0.006976260 2 7 -0.002616768 0.002017832 0.006966578 3 7 -0.001031959 -0.002017854 0.007369730 4 1 0.001633927 0.002221474 -0.007053506 5 1 -0.000176509 0.000476326 -0.000208001 6 1 0.000254678 -0.000476294 -0.000098541 ------------------------------------------------------------------- Cartesian Forces: Max 0.007369730 RMS 0.003607207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008059241 RMS 0.002784484 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 212 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45186 R2 -0.00190 0.26302 R3 0.00161 0.00034 0.44342 R4 0.00634 -0.00190 0.00160 0.45187 R5 0.00161 0.00033 -0.00210 0.00160 0.44342 A1 -0.00634 0.03753 -0.00059 -0.00634 -0.00060 A2 0.00437 -0.02932 0.01161 0.00437 0.01162 A3 0.01244 0.06207 0.01232 0.01245 0.01232 A4 -0.00633 0.03753 -0.00059 -0.00634 -0.00060 A5 0.01245 0.06207 0.01232 0.01245 0.01232 A6 0.00437 -0.02932 0.01162 0.00437 0.01162 D1 -0.01228 -0.03390 -0.00328 -0.01228 -0.00328 D2 -0.00082 -0.00369 0.00004 -0.00083 0.00004 D3 -0.00083 -0.00369 0.00005 -0.00083 0.00005 D4 0.01063 0.02653 0.00338 0.01063 0.00337 A1 A2 A3 A4 A5 A1 0.16615 A2 -0.01659 0.12841 A3 -0.01212 -0.03859 0.17212 A4 0.00615 -0.01659 -0.01212 0.16615 A5 -0.01213 -0.03859 0.01212 -0.01213 0.17213 A6 -0.01658 -0.03160 -0.03859 -0.01658 -0.03860 D1 0.00241 -0.01178 -0.01803 0.00241 -0.01804 D2 0.00293 -0.00359 0.00082 0.00293 0.00082 D3 0.00294 -0.00359 0.00082 0.00294 0.00082 D4 0.00346 0.00460 0.01967 0.00347 0.01968 A6 D1 D2 D3 D4 A6 0.12840 D1 -0.01177 0.02679 D2 -0.00359 0.00067 0.00280 D3 -0.00359 0.00068 0.00050 0.00280 D4 0.00459 -0.02314 0.00033 0.00032 0.02609 ITU= 0 Eigenvalues --- 0.02840 0.06009 0.12452 0.16000 0.16000 Eigenvalues --- 0.19116 0.35329 0.44182 0.44553 0.44553 Eigenvalues --- 0.463371000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.98991729D-05 EMin= 2.84030533D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00511056 RMS(Int)= 0.00002788 Iteration 2 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000703 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000703 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92189 0.00026 0.00000 0.00006 0.00006 1.92195 R2 2.77420 0.00082 0.00000 0.00111 0.00111 2.77531 R3 1.93246 0.00020 0.00000 -0.00008 -0.00008 1.93238 R4 1.92189 0.00026 0.00000 0.00006 0.00006 1.92195 R5 1.93246 0.00020 0.00000 -0.00008 -0.00008 1.93238 A1 1.85242 0.00159 0.00000 0.00310 0.00309 1.85551 A2 1.79608 0.00303 0.00000 0.00579 0.00577 1.80185 A3 1.90480 0.00130 0.00000 0.00186 0.00185 1.90665 A4 1.85242 0.00159 0.00000 0.00310 0.00309 1.85551 A5 1.90480 0.00130 0.00000 0.00186 0.00185 1.90665 A6 1.79607 0.00303 0.00000 0.00579 0.00577 1.80185 D1 -2.60054 -0.00806 0.00000 0.00000 -0.00000 -2.60054 D2 -0.67588 -0.00326 0.00000 0.00892 0.00893 -0.66695 D3 -0.67587 -0.00326 0.00000 0.00892 0.00893 -0.66695 D4 1.24879 0.00153 0.00000 0.01784 0.01785 1.26664 Item Value Threshold Converged? Maximum Force 0.000823 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.009258 0.001800 NO RMS Displacement 0.005115 0.001200 NO Predicted change in Energy=-9.813212D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015397 -1.106677 0.691362 2 7 0 0.159635 -0.130305 0.466740 3 7 0 1.560309 0.130305 0.823213 4 1 0 1.606670 1.106677 1.104181 5 1 0 -0.451981 0.372196 1.114099 6 1 0 1.788054 -0.372196 1.684190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017052 0.000000 3 N 2.007576 1.468632 0.000000 4 H 2.774971 2.007577 1.017052 0.000000 5 H 1.598868 1.022572 2.047544 2.185774 0.000000 6 H 2.185774 2.047546 1.022573 1.598868 2.428349 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0829599 24.3420634 23.0205979 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0481257333 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.05D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000603 -0.002117 0.002374 Rot= 1.000000 0.000139 0.000000 -0.000547 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.903853081 A.U. after 8 cycles NFock= 8 Conv=0.98D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002017815 -0.001866434 -0.006535775 2 7 -0.002157423 0.002590423 0.006497063 3 7 -0.001210933 -0.002590429 0.006737796 4 1 0.001352051 0.001866444 -0.006705397 5 1 0.000009245 0.000001911 0.000005855 6 1 -0.000010754 -0.000001914 0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.006737796 RMS 0.003396869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007428029 RMS 0.002543875 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 212 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.82D-06 DEPred=-9.81D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 8.4853D-01 7.1744D-02 Trust test= 1.00D+00 RLast= 2.39D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45185 R2 -0.00195 0.26284 R3 0.00163 0.00039 0.44346 R4 0.00633 -0.00195 0.00162 0.45185 R5 0.00162 0.00038 -0.00207 0.00162 0.44345 A1 -0.00634 0.03750 -0.00055 -0.00634 -0.00055 A2 0.00437 -0.02933 0.01165 0.00437 0.01165 A3 0.01248 0.06217 0.01237 0.01248 0.01237 A4 -0.00634 0.03751 -0.00055 -0.00634 -0.00055 A5 0.01248 0.06217 0.01237 0.01248 0.01237 A6 0.00437 -0.02933 0.01165 0.00437 0.01165 D1 -0.01233 -0.03403 -0.00339 -0.01233 -0.00338 D2 -0.00086 -0.00379 0.00002 -0.00086 0.00002 D3 -0.00086 -0.00379 0.00002 -0.00086 0.00002 D4 0.01061 0.02644 0.00343 0.01061 0.00342 A1 A2 A3 A4 A5 A1 0.16618 A2 -0.01656 0.12843 A3 -0.01205 -0.03853 0.17220 A4 0.00618 -0.01657 -0.01205 0.16618 A5 -0.01205 -0.03854 0.01220 -0.01205 0.17221 A6 -0.01656 -0.03158 -0.03854 -0.01656 -0.03854 D1 0.00228 -0.01187 -0.01819 0.00228 -0.01820 D2 0.00288 -0.00363 0.00079 0.00288 0.00079 D3 0.00288 -0.00363 0.00079 0.00288 0.00079 D4 0.00348 0.00461 0.01977 0.00348 0.01977 A6 D1 D2 D3 D4 A6 0.12842 D1 -0.01186 0.02709 D2 -0.00363 0.00075 0.00280 D3 -0.00363 0.00075 0.00050 0.00280 D4 0.00461 -0.02328 0.00024 0.00024 0.02607 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02826 0.05957 0.12462 0.16000 0.16000 Eigenvalues --- 0.19106 0.35343 0.44187 0.44553 0.44553 Eigenvalues --- 0.463391000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.82646410D-02 Quartic linear search produced a step of -0.00289. Iteration 1 RMS(Cart)= 0.00007206 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92195 0.00000 -0.00000 0.00001 0.00001 1.92196 R2 2.77531 0.00000 -0.00000 0.00011 0.00010 2.77542 R3 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 R4 1.92195 0.00000 -0.00000 0.00001 0.00001 1.92196 R5 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93239 A1 1.85551 0.00114 -0.00001 -0.00007 -0.00008 1.85543 A2 1.80185 0.00273 -0.00002 0.00006 0.00004 1.80189 A3 1.90665 0.00104 -0.00001 -0.00010 -0.00011 1.90654 A4 1.85551 0.00114 -0.00001 -0.00007 -0.00008 1.85543 A5 1.90665 0.00104 -0.00001 -0.00010 -0.00011 1.90654 A6 1.80185 0.00273 -0.00002 0.00006 0.00004 1.80189 D1 -2.60054 -0.00743 0.00000 0.00000 0.00000 -2.60054 D2 -0.66695 -0.00327 -0.00003 -0.00001 -0.00004 -0.66699 D3 -0.66695 -0.00327 -0.00003 -0.00001 -0.00004 -0.66698 D4 1.26664 0.00089 -0.00005 -0.00002 -0.00007 1.26657 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.470165D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4686 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0226 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0226 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.3127 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 103.2384 -DE/DX = 0.0027 ! ! A3 A(3,2,5) 109.2431 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.3128 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 109.2431 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.2383 -DE/DX = 0.0027 ! ! D1 D(1,2,3,4) -149.0001 -DE/DX = -0.0074 ! ! D2 D(1,2,3,6) -38.2134 -DE/DX = -0.0033 ! ! D3 D(5,2,3,4) -38.2134 -DE/DX = -0.0033 ! ! D4 D(5,2,3,6) 72.5733 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00294301 RMS(Int)= 0.00296277 Iteration 2 RMS(Cart)= 0.00001259 RMS(Int)= 0.00296274 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296274 Iteration 1 RMS(Cart)= 0.00127061 RMS(Int)= 0.00128181 Iteration 2 RMS(Cart)= 0.00054953 RMS(Int)= 0.00143069 Iteration 3 RMS(Cart)= 0.00023794 RMS(Int)= 0.00157223 Iteration 4 RMS(Cart)= 0.00010308 RMS(Int)= 0.00164407 Iteration 5 RMS(Cart)= 0.00004466 RMS(Int)= 0.00167688 Iteration 6 RMS(Cart)= 0.00001935 RMS(Int)= 0.00169138 Iteration 7 RMS(Cart)= 0.00000839 RMS(Int)= 0.00169772 Iteration 8 RMS(Cart)= 0.00000363 RMS(Int)= 0.00170048 Iteration 9 RMS(Cart)= 0.00000158 RMS(Int)= 0.00170168 Iteration 10 RMS(Cart)= 0.00000068 RMS(Int)= 0.00170219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014356 -1.104705 0.696966 2 7 0 0.160412 -0.130333 0.463592 3 7 0 1.561131 0.130333 0.820076 4 1 0 1.603077 1.104705 1.108605 5 1 0 -0.449112 0.372278 1.112837 6 1 0 1.786137 -0.372278 1.681710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017059 0.000000 3 N 2.005651 1.468687 0.000000 4 H 2.768940 2.005652 1.017059 0.000000 5 H 1.594817 1.022574 2.045807 2.178978 0.000000 6 H 2.178979 2.045808 1.022575 1.594816 2.423700 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.9191842 24.3541295 23.0490273 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0580440636 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.00D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001008 -0.000027 -0.003960 Rot= 1.000000 0.000002 0.000000 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.903615342 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001939906 -0.002276244 -0.006931057 2 7 -0.002623467 0.002093590 0.006927314 3 7 -0.001007319 -0.002093598 0.007338464 4 1 0.001609423 0.002276263 -0.007015297 5 1 -0.000176145 0.000476125 -0.000214740 6 1 0.000257601 -0.000476135 -0.000104684 ------------------------------------------------------------------- Cartesian Forces: Max 0.007338464 RMS 0.003598474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008031711 RMS 0.002775564 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 213 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45185 R2 -0.00195 0.26284 R3 0.00163 0.00039 0.44346 R4 0.00633 -0.00195 0.00162 0.45185 R5 0.00162 0.00038 -0.00207 0.00162 0.44345 A1 -0.00634 0.03750 -0.00055 -0.00634 -0.00055 A2 0.00437 -0.02933 0.01165 0.00437 0.01165 A3 0.01248 0.06217 0.01237 0.01248 0.01237 A4 -0.00634 0.03751 -0.00055 -0.00634 -0.00055 A5 0.01248 0.06217 0.01237 0.01248 0.01237 A6 0.00437 -0.02933 0.01165 0.00437 0.01165 D1 -0.01233 -0.03403 -0.00339 -0.01233 -0.00338 D2 -0.00086 -0.00379 0.00002 -0.00086 0.00002 D3 -0.00086 -0.00379 0.00002 -0.00086 0.00002 D4 0.01061 0.02644 0.00343 0.01061 0.00342 A1 A2 A3 A4 A5 A1 0.16618 A2 -0.01656 0.12843 A3 -0.01205 -0.03853 0.17220 A4 0.00618 -0.01657 -0.01205 0.16618 A5 -0.01205 -0.03854 0.01220 -0.01205 0.17221 A6 -0.01656 -0.03158 -0.03854 -0.01656 -0.03854 D1 0.00228 -0.01187 -0.01819 0.00228 -0.01820 D2 0.00288 -0.00363 0.00079 0.00288 0.00079 D3 0.00288 -0.00363 0.00079 0.00288 0.00079 D4 0.00348 0.00461 0.01977 0.00348 0.01977 A6 D1 D2 D3 D4 A6 0.12842 D1 -0.01186 0.02709 D2 -0.00363 0.00075 0.00280 D3 -0.00363 0.00075 0.00050 0.00280 D4 0.00461 -0.02328 0.00024 0.00024 0.02607 ITU= 0 Eigenvalues --- 0.02835 0.06014 0.12443 0.16000 0.16000 Eigenvalues --- 0.19108 0.35331 0.44188 0.44553 0.44553 Eigenvalues --- 0.463391000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.01839128D-05 EMin= 2.83502630D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00516406 RMS(Int)= 0.00002846 Iteration 2 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000716 Iteration 1 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92196 0.00026 0.00000 0.00006 0.00006 1.92202 R2 2.77542 0.00082 0.00000 0.00110 0.00110 2.77651 R3 1.93238 0.00020 0.00000 -0.00009 -0.00009 1.93229 R4 1.92196 0.00026 0.00000 0.00006 0.00006 1.92202 R5 1.93239 0.00020 0.00000 -0.00009 -0.00009 1.93230 A1 1.85274 0.00159 0.00000 0.00313 0.00312 1.85586 A2 1.79545 0.00303 0.00000 0.00585 0.00584 1.80129 A3 1.90407 0.00129 0.00000 0.00188 0.00187 1.90594 A4 1.85274 0.00159 0.00000 0.00313 0.00312 1.85586 A5 1.90407 0.00129 0.00000 0.00188 0.00187 1.90594 A6 1.79545 0.00303 0.00000 0.00585 0.00584 1.80129 D1 -2.58309 -0.00803 0.00000 0.00000 -0.00000 -2.58309 D2 -0.65930 -0.00325 0.00000 0.00901 0.00901 -0.65028 D3 -0.65930 -0.00325 0.00000 0.00901 0.00901 -0.65028 D4 1.26450 0.00153 0.00000 0.01801 0.01802 1.28252 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.009363 0.001800 NO RMS Displacement 0.005168 0.001200 NO Predicted change in Energy=-9.954092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015439 -1.106581 0.698493 2 7 0 0.159965 -0.132195 0.465526 3 7 0 1.560600 0.132195 0.821989 4 1 0 1.603297 1.106581 1.110464 5 1 0 -0.452226 0.375506 1.108194 6 1 0 1.791092 -0.375507 1.679121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017088 0.000000 3 N 2.008411 1.469268 0.000000 4 H 2.772744 2.008412 1.017088 0.000000 5 H 1.598505 1.022526 2.047579 2.181662 0.000000 6 H 2.181663 2.047581 1.022527 1.598506 2.433609 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0498531 24.3340865 22.9999112 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0396985492 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.04D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000615 -0.002120 0.002423 Rot= 1.000000 0.000139 0.000000 -0.000548 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.903625303 A.U. after 8 cycles NFock= 8 Conv=0.96D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002019333 -0.001915336 -0.006485678 2 7 -0.002164114 0.002658551 0.006445654 3 7 -0.001180482 -0.002658536 0.006695846 4 1 0.001326753 0.001915346 -0.006662045 5 1 0.000009291 0.000002159 0.000005843 6 1 -0.000010781 -0.000002185 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.006695846 RMS 0.003384734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007391457 RMS 0.002531663 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 213 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.96D-06 DEPred=-9.95D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 8.4853D-01 7.2443D-02 Trust test= 1.00D+00 RLast= 2.41D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45184 R2 -0.00199 0.26269 R3 0.00164 0.00044 0.44350 R4 0.00632 -0.00199 0.00164 0.45184 R5 0.00164 0.00043 -0.00203 0.00164 0.44349 A1 -0.00634 0.03749 -0.00050 -0.00635 -0.00050 A2 0.00437 -0.02933 0.01168 0.00437 0.01168 A3 0.01251 0.06227 0.01242 0.01251 0.01243 A4 -0.00634 0.03749 -0.00050 -0.00634 -0.00050 A5 0.01251 0.06227 0.01243 0.01252 0.01243 A6 0.00437 -0.02934 0.01168 0.00437 0.01168 D1 -0.01237 -0.03416 -0.00349 -0.01237 -0.00349 D2 -0.00089 -0.00390 -0.00001 -0.00089 -0.00001 D3 -0.00089 -0.00390 -0.00000 -0.00089 -0.00000 D4 0.01059 0.02637 0.00348 0.01059 0.00348 A1 A2 A3 A4 A5 A1 0.16621 A2 -0.01654 0.12845 A3 -0.01197 -0.03848 0.17228 A4 0.00621 -0.01654 -0.01197 0.16621 A5 -0.01197 -0.03848 0.01228 -0.01197 0.17229 A6 -0.01654 -0.03156 -0.03848 -0.01654 -0.03849 D1 0.00215 -0.01196 -0.01836 0.00215 -0.01836 D2 0.00282 -0.00367 0.00076 0.00282 0.00076 D3 0.00283 -0.00367 0.00075 0.00283 0.00075 D4 0.00349 0.00462 0.01987 0.00349 0.01987 A6 D1 D2 D3 D4 A6 0.12843 D1 -0.01195 0.02740 D2 -0.00366 0.00083 0.00280 D3 -0.00367 0.00083 0.00050 0.00280 D4 0.00462 -0.02343 0.00016 0.00016 0.02605 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02820 0.05961 0.12453 0.16000 0.16000 Eigenvalues --- 0.19098 0.35347 0.44193 0.44553 0.44553 Eigenvalues --- 0.463401000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.82017967D-02 Quartic linear search produced a step of -0.00262. Iteration 1 RMS(Cart)= 0.00007159 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92202 0.00000 -0.00000 0.00001 0.00001 1.92202 R2 2.77651 0.00000 -0.00000 0.00011 0.00010 2.77662 R3 1.93229 -0.00000 0.00000 0.00000 0.00000 1.93230 R4 1.92202 0.00000 -0.00000 0.00001 0.00001 1.92203 R5 1.93230 -0.00000 0.00000 0.00000 0.00000 1.93230 A1 1.85586 0.00113 -0.00001 -0.00007 -0.00008 1.85579 A2 1.80129 0.00272 -0.00002 0.00006 0.00005 1.80133 A3 1.90594 0.00103 -0.00000 -0.00010 -0.00011 1.90583 A4 1.85586 0.00113 -0.00001 -0.00007 -0.00008 1.85579 A5 1.90594 0.00103 -0.00000 -0.00010 -0.00011 1.90583 A6 1.80129 0.00272 -0.00002 0.00006 0.00005 1.80133 D1 -2.58309 -0.00739 0.00000 0.00000 0.00000 -2.58309 D2 -0.65028 -0.00326 -0.00002 -0.00001 -0.00003 -0.65032 D3 -0.65028 -0.00326 -0.00002 -0.00001 -0.00003 -0.65032 D4 1.28252 0.00088 -0.00005 -0.00002 -0.00007 1.28246 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000160 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.496181D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4693 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0225 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0225 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.3331 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 103.2063 -DE/DX = 0.0027 ! ! A3 A(3,2,5) 109.2024 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.3332 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 109.2025 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.2062 -DE/DX = 0.0027 ! ! D1 D(1,2,3,4) -148.0001 -DE/DX = -0.0074 ! ! D2 D(1,2,3,6) -37.2585 -DE/DX = -0.0033 ! ! D3 D(5,2,3,4) -37.2585 -DE/DX = -0.0033 ! ! D4 D(5,2,3,6) 73.4831 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00294368 RMS(Int)= 0.00296325 Iteration 2 RMS(Cart)= 0.00001260 RMS(Int)= 0.00296323 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296323 Iteration 1 RMS(Cart)= 0.00127130 RMS(Int)= 0.00128242 Iteration 2 RMS(Cart)= 0.00055000 RMS(Int)= 0.00143139 Iteration 3 RMS(Cart)= 0.00023822 RMS(Int)= 0.00157306 Iteration 4 RMS(Cart)= 0.00010323 RMS(Int)= 0.00164499 Iteration 5 RMS(Cart)= 0.00004474 RMS(Int)= 0.00167784 Iteration 6 RMS(Cart)= 0.00001940 RMS(Int)= 0.00169238 Iteration 7 RMS(Cart)= 0.00000841 RMS(Int)= 0.00169873 Iteration 8 RMS(Cart)= 0.00000364 RMS(Int)= 0.00170150 Iteration 9 RMS(Cart)= 0.00000158 RMS(Int)= 0.00170270 Iteration 10 RMS(Cart)= 0.00000068 RMS(Int)= 0.00170322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014385 -1.104555 0.704091 2 7 0 0.160745 -0.132245 0.462383 3 7 0 1.561417 0.132245 0.818856 4 1 0 1.599695 1.104556 1.114877 5 1 0 -0.449370 0.375573 1.106932 6 1 0 1.789187 -0.375574 1.676647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017095 0.000000 3 N 2.006489 1.469323 0.000000 4 H 2.766617 2.006490 1.017095 0.000000 5 H 1.594451 1.022528 2.045840 2.174890 0.000000 6 H 2.174891 2.045842 1.022529 1.594451 2.428978 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.8865022 24.3458839 23.0285444 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0496256872 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.98D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001006 -0.000053 -0.003953 Rot= 1.000000 0.000003 -0.000000 -0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.903388624 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001941001 -0.002328051 -0.006877775 2 7 -0.002627834 0.002165678 0.006880039 3 7 -0.000980895 -0.002165682 0.007299052 4 1 0.001582979 0.002328100 -0.006968975 5 1 -0.000175783 0.000475809 -0.000221505 6 1 0.000260533 -0.000475854 -0.000110836 ------------------------------------------------------------------- Cartesian Forces: Max 0.007299052 RMS 0.003585896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007995682 RMS 0.002763703 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 214 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45184 R2 -0.00199 0.26269 R3 0.00164 0.00044 0.44350 R4 0.00632 -0.00199 0.00164 0.45184 R5 0.00164 0.00043 -0.00203 0.00164 0.44349 A1 -0.00634 0.03749 -0.00050 -0.00635 -0.00050 A2 0.00437 -0.02933 0.01168 0.00437 0.01168 A3 0.01251 0.06227 0.01242 0.01251 0.01243 A4 -0.00634 0.03749 -0.00050 -0.00634 -0.00050 A5 0.01251 0.06227 0.01243 0.01252 0.01243 A6 0.00437 -0.02934 0.01168 0.00437 0.01168 D1 -0.01237 -0.03416 -0.00349 -0.01237 -0.00349 D2 -0.00089 -0.00390 -0.00001 -0.00089 -0.00001 D3 -0.00089 -0.00390 -0.00000 -0.00089 -0.00000 D4 0.01059 0.02637 0.00348 0.01059 0.00348 A1 A2 A3 A4 A5 A1 0.16621 A2 -0.01654 0.12845 A3 -0.01197 -0.03848 0.17228 A4 0.00621 -0.01654 -0.01197 0.16621 A5 -0.01197 -0.03848 0.01228 -0.01197 0.17229 A6 -0.01654 -0.03156 -0.03848 -0.01654 -0.03849 D1 0.00215 -0.01196 -0.01836 0.00215 -0.01836 D2 0.00282 -0.00367 0.00076 0.00282 0.00076 D3 0.00283 -0.00367 0.00075 0.00283 0.00075 D4 0.00349 0.00462 0.01987 0.00349 0.01987 A6 D1 D2 D3 D4 A6 0.12843 D1 -0.01195 0.02740 D2 -0.00366 0.00083 0.00280 D3 -0.00367 0.00083 0.00050 0.00280 D4 0.00462 -0.02343 0.00016 0.00016 0.02605 ITU= 0 Eigenvalues --- 0.02829 0.06018 0.12434 0.16000 0.16000 Eigenvalues --- 0.19101 0.35335 0.44194 0.44553 0.44553 Eigenvalues --- 0.463411000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.04721884D-05 EMin= 2.82878264D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00521874 RMS(Int)= 0.00002907 Iteration 2 RMS(Cart)= 0.00002278 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000729 Iteration 1 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92203 0.00026 0.00000 0.00005 0.00005 1.92208 R2 2.77662 0.00082 0.00000 0.00109 0.00109 2.77770 R3 1.93230 0.00020 0.00000 -0.00010 -0.00010 1.93220 R4 1.92203 0.00026 0.00000 0.00005 0.00005 1.92208 R5 1.93230 0.00020 0.00000 -0.00010 -0.00010 1.93220 A1 1.85310 0.00158 0.00000 0.00316 0.00315 1.85625 A2 1.79489 0.00301 0.00000 0.00592 0.00590 1.80079 A3 1.90336 0.00129 0.00000 0.00189 0.00188 1.90525 A4 1.85310 0.00158 0.00000 0.00316 0.00315 1.85625 A5 1.90336 0.00129 0.00000 0.00189 0.00188 1.90525 A6 1.79489 0.00301 0.00000 0.00592 0.00590 1.80079 D1 -2.56564 -0.00800 0.00000 0.00000 0.00000 -2.56564 D2 -0.64262 -0.00323 0.00000 0.00910 0.00910 -0.63352 D3 -0.64262 -0.00323 0.00000 0.00909 0.00910 -0.63352 D4 1.28039 0.00153 0.00000 0.01819 0.01820 1.29859 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.009468 0.001800 NO RMS Displacement 0.005223 0.001200 NO Predicted change in Energy=-1.007794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015499 -1.106434 0.705642 2 7 0 0.160296 -0.134109 0.464359 3 7 0 1.560867 0.134110 0.820806 4 1 0 1.599932 1.106435 1.116772 5 1 0 -0.452504 0.378801 1.102210 6 1 0 1.794197 -0.378801 1.673997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017122 0.000000 3 N 2.009264 1.469897 0.000000 4 H 2.770458 2.009265 1.017123 0.000000 5 H 1.598175 1.022474 2.047614 2.177649 0.000000 6 H 2.177651 2.047616 1.022475 1.598175 2.438968 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0196922 24.3260599 22.9792910 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0313515667 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.02D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000628 -0.002124 0.002473 Rot= 1.000000 0.000140 0.000000 -0.000549 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.903398711 A.U. after 8 cycles NFock= 8 Conv=0.95D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002018518 -0.001961170 -0.006427506 2 7 -0.002168433 0.002722443 0.006386216 3 7 -0.001148276 -0.002722415 0.006645708 4 1 0.001299652 0.001961178 -0.006610510 5 1 0.000009317 0.000002457 0.000005796 6 1 -0.000010778 -0.000002494 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.006645708 RMS 0.003368654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007346291 RMS 0.002516467 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 214 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-05 DEPred=-1.01D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 8.4853D-01 7.3161D-02 Trust test= 1.00D+00 RLast= 2.44D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45183 R2 -0.00204 0.26256 R3 0.00166 0.00049 0.44353 R4 0.00630 -0.00203 0.00166 0.45183 R5 0.00166 0.00049 -0.00200 0.00166 0.44352 A1 -0.00634 0.03748 -0.00046 -0.00635 -0.00046 A2 0.00437 -0.02934 0.01171 0.00437 0.01171 A3 0.01255 0.06238 0.01248 0.01255 0.01248 A4 -0.00634 0.03748 -0.00046 -0.00635 -0.00046 A5 0.01255 0.06238 0.01248 0.01255 0.01248 A6 0.00437 -0.02935 0.01171 0.00437 0.01171 D1 -0.01242 -0.03431 -0.00360 -0.01242 -0.00359 D2 -0.00092 -0.00400 -0.00003 -0.00092 -0.00003 D3 -0.00093 -0.00401 -0.00003 -0.00093 -0.00003 D4 0.01057 0.02630 0.00353 0.01057 0.00353 A1 A2 A3 A4 A5 A1 0.16624 A2 -0.01652 0.12846 A3 -0.01188 -0.03842 0.17236 A4 0.00624 -0.01652 -0.01189 0.16624 A5 -0.01189 -0.03843 0.01237 -0.01189 0.17237 A6 -0.01652 -0.03155 -0.03843 -0.01652 -0.03844 D1 0.00202 -0.01204 -0.01852 0.00202 -0.01853 D2 0.00276 -0.00371 0.00073 0.00276 0.00073 D3 0.00277 -0.00371 0.00072 0.00277 0.00072 D4 0.00350 0.00463 0.01997 0.00351 0.01997 A6 D1 D2 D3 D4 A6 0.12844 D1 -0.01204 0.02771 D2 -0.00370 0.00092 0.00279 D3 -0.00371 0.00092 0.00049 0.00279 D4 0.00463 -0.02358 0.00007 0.00007 0.02602 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02813 0.05965 0.12445 0.16000 0.16000 Eigenvalues --- 0.19090 0.35354 0.44199 0.44553 0.44553 Eigenvalues --- 0.463421000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.81295005D-02 Quartic linear search produced a step of -0.00320. Iteration 1 RMS(Cart)= 0.00007372 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92208 0.00000 -0.00000 0.00001 0.00001 1.92209 R2 2.77770 0.00000 -0.00000 0.00011 0.00010 2.77781 R3 1.93220 -0.00000 0.00000 0.00000 0.00000 1.93220 R4 1.92208 0.00000 -0.00000 0.00001 0.00001 1.92209 R5 1.93220 -0.00000 0.00000 0.00000 0.00000 1.93220 A1 1.85625 0.00112 -0.00001 -0.00007 -0.00008 1.85618 A2 1.80079 0.00271 -0.00002 0.00006 0.00004 1.80083 A3 1.90525 0.00103 -0.00001 -0.00011 -0.00011 1.90513 A4 1.85625 0.00112 -0.00001 -0.00007 -0.00008 1.85618 A5 1.90525 0.00103 -0.00001 -0.00011 -0.00011 1.90514 A6 1.80079 0.00271 -0.00002 0.00006 0.00004 1.80083 D1 -2.56564 -0.00735 -0.00000 0.00000 0.00000 -2.56563 D2 -0.63352 -0.00324 -0.00003 -0.00001 -0.00004 -0.63356 D3 -0.63352 -0.00324 -0.00003 -0.00001 -0.00004 -0.63356 D4 1.29859 0.00087 -0.00006 -0.00002 -0.00008 1.29851 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-4.346566D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4699 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0225 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0225 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.3555 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 103.1776 -DE/DX = 0.0027 ! ! A3 A(3,2,5) 109.1626 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.3555 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 109.1627 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.1776 -DE/DX = 0.0027 ! ! D1 D(1,2,3,4) -147.0001 -DE/DX = -0.0073 ! ! D2 D(1,2,3,6) -36.2982 -DE/DX = -0.0032 ! ! D3 D(5,2,3,4) -36.2983 -DE/DX = -0.0032 ! ! D4 D(5,2,3,6) 74.4036 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00294411 RMS(Int)= 0.00296343 Iteration 2 RMS(Cart)= 0.00001261 RMS(Int)= 0.00296341 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296341 Iteration 1 RMS(Cart)= 0.00127198 RMS(Int)= 0.00128300 Iteration 2 RMS(Cart)= 0.00055045 RMS(Int)= 0.00143204 Iteration 3 RMS(Cart)= 0.00023848 RMS(Int)= 0.00157383 Iteration 4 RMS(Cart)= 0.00010337 RMS(Int)= 0.00164584 Iteration 5 RMS(Cart)= 0.00004482 RMS(Int)= 0.00167875 Iteration 6 RMS(Cart)= 0.00001943 RMS(Int)= 0.00169331 Iteration 7 RMS(Cart)= 0.00000843 RMS(Int)= 0.00169967 Iteration 8 RMS(Cart)= 0.00000365 RMS(Int)= 0.00170244 Iteration 9 RMS(Cart)= 0.00000158 RMS(Int)= 0.00170365 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.00170417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014434 -1.104356 0.711231 2 7 0 0.161079 -0.134179 0.461221 3 7 0 1.561680 0.134179 0.817675 4 1 0 1.596325 1.104356 1.121171 5 1 0 -0.449659 0.378849 1.100954 6 1 0 1.792299 -0.378850 1.671534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017129 0.000000 3 N 2.007344 1.469952 0.000000 4 H 2.764236 2.007345 1.017130 0.000000 5 H 1.594115 1.022476 2.045872 2.170902 0.000000 6 H 2.170903 2.045874 1.022477 1.594116 2.434347 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.8565581 24.3375586 23.0081260 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0412725966 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.97D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001005 -0.000076 -0.003949 Rot= 1.000000 0.000005 -0.000000 -0.000020 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.903163368 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001940015 -0.002376750 -0.006816741 2 7 -0.002629716 0.002233451 0.006825523 3 7 -0.000953193 -0.002233460 0.007252093 4 1 0.001554663 0.002376826 -0.006914878 5 1 -0.000175434 0.000475776 -0.000228675 6 1 0.000263664 -0.000475844 -0.000117322 ------------------------------------------------------------------- Cartesian Forces: Max 0.007252093 RMS 0.003569646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007951500 RMS 0.002749031 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 215 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45183 R2 -0.00204 0.26256 R3 0.00166 0.00049 0.44353 R4 0.00630 -0.00203 0.00166 0.45183 R5 0.00166 0.00049 -0.00200 0.00166 0.44352 A1 -0.00634 0.03748 -0.00046 -0.00635 -0.00046 A2 0.00437 -0.02934 0.01171 0.00437 0.01171 A3 0.01255 0.06238 0.01248 0.01255 0.01248 A4 -0.00634 0.03748 -0.00046 -0.00635 -0.00046 A5 0.01255 0.06238 0.01248 0.01255 0.01248 A6 0.00437 -0.02935 0.01171 0.00437 0.01171 D1 -0.01242 -0.03431 -0.00360 -0.01242 -0.00359 D2 -0.00092 -0.00400 -0.00003 -0.00092 -0.00003 D3 -0.00093 -0.00401 -0.00003 -0.00093 -0.00003 D4 0.01057 0.02630 0.00353 0.01057 0.00353 A1 A2 A3 A4 A5 A1 0.16624 A2 -0.01652 0.12846 A3 -0.01188 -0.03842 0.17236 A4 0.00624 -0.01652 -0.01189 0.16624 A5 -0.01189 -0.03843 0.01237 -0.01189 0.17237 A6 -0.01652 -0.03155 -0.03843 -0.01652 -0.03844 D1 0.00202 -0.01204 -0.01852 0.00202 -0.01853 D2 0.00276 -0.00371 0.00073 0.00276 0.00073 D3 0.00277 -0.00371 0.00072 0.00277 0.00072 D4 0.00350 0.00463 0.01997 0.00351 0.01997 A6 D1 D2 D3 D4 A6 0.12844 D1 -0.01204 0.02771 D2 -0.00370 0.00092 0.00279 D3 -0.00371 0.00092 0.00049 0.00279 D4 0.00463 -0.02358 0.00007 0.00007 0.02602 ITU= 0 Eigenvalues --- 0.02822 0.06022 0.12425 0.16000 0.16000 Eigenvalues --- 0.19093 0.35341 0.44200 0.44553 0.44553 Eigenvalues --- 0.463431000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.07996269D-05 EMin= 2.82159970D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00528011 RMS(Int)= 0.00002976 Iteration 2 RMS(Cart)= 0.00002327 RMS(Int)= 0.00000745 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000745 Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92210 0.00026 0.00000 0.00005 0.00005 1.92214 R2 2.77781 0.00082 0.00000 0.00107 0.00107 2.77887 R3 1.93220 0.00020 0.00000 -0.00011 -0.00011 1.93209 R4 1.92210 0.00026 0.00000 0.00005 0.00005 1.92214 R5 1.93220 0.00020 0.00000 -0.00011 -0.00011 1.93209 A1 1.85349 0.00158 0.00000 0.00320 0.00319 1.85668 A2 1.79438 0.00300 0.00000 0.00599 0.00597 1.80035 A3 1.90266 0.00129 0.00000 0.00191 0.00190 1.90457 A4 1.85349 0.00158 0.00000 0.00320 0.00319 1.85668 A5 1.90267 0.00129 0.00000 0.00191 0.00190 1.90457 A6 1.79438 0.00300 0.00000 0.00599 0.00597 1.80035 D1 -2.54818 -0.00795 0.00000 0.00000 0.00000 -2.54818 D2 -0.62587 -0.00321 0.00000 0.00920 0.00920 -0.61667 D3 -0.62587 -0.00321 0.00000 0.00920 0.00920 -0.61667 D4 1.29644 0.00153 0.00000 0.01839 0.01840 1.31485 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.009584 0.001800 NO RMS Displacement 0.005284 0.001200 NO Predicted change in Energy=-1.023995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015580 -1.106239 0.712808 2 7 0 0.160628 -0.136048 0.463242 3 7 0 1.561109 0.136048 0.819666 4 1 0 1.596577 1.106240 1.123105 5 1 0 -0.452815 0.382079 1.096145 6 1 0 1.797370 -0.382080 1.668820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017155 0.000000 3 N 2.010135 1.470517 0.000000 4 H 2.768114 2.010136 1.017155 0.000000 5 H 1.597878 1.022416 2.047648 2.173739 0.000000 6 H 2.173741 2.047651 1.022417 1.597879 2.444428 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.9925718 24.3180249 22.9587596 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0231038384 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.00D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000642 -0.002128 0.002527 Rot= 1.000000 0.000140 0.000000 -0.000550 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.903173619 A.U. after 8 cycles NFock= 8 Conv=0.96D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002015231 -0.002003654 -0.006361093 2 7 -0.002170385 0.002781652 0.006318444 3 7 -0.001114167 -0.002781617 0.006587115 4 1 0.001270792 0.002003657 -0.006550583 5 1 0.000009383 0.000002767 0.000005832 6 1 -0.000010854 -0.000002805 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.006587115 RMS 0.003348457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007292222 RMS 0.002498177 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 215 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-05 DEPred=-1.02D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 8.4853D-01 7.3977D-02 Trust test= 1.00D+00 RLast= 2.47D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45181 R2 -0.00208 0.26244 R3 0.00167 0.00054 0.44356 R4 0.00629 -0.00208 0.00167 0.45181 R5 0.00167 0.00054 -0.00197 0.00167 0.44356 A1 -0.00635 0.03746 -0.00042 -0.00636 -0.00042 A2 0.00436 -0.02935 0.01173 0.00437 0.01174 A3 0.01258 0.06250 0.01253 0.01258 0.01254 A4 -0.00635 0.03746 -0.00041 -0.00636 -0.00041 A5 0.01258 0.06250 0.01253 0.01259 0.01254 A6 0.00436 -0.02935 0.01174 0.00437 0.01174 D1 -0.01246 -0.03446 -0.00370 -0.01246 -0.00370 D2 -0.00096 -0.00411 -0.00006 -0.00096 -0.00006 D3 -0.00096 -0.00411 -0.00006 -0.00096 -0.00006 D4 0.01054 0.02624 0.00358 0.01054 0.00358 A1 A2 A3 A4 A5 A1 0.16626 A2 -0.01651 0.12847 A3 -0.01180 -0.03837 0.17245 A4 0.00626 -0.01651 -0.01180 0.16626 A5 -0.01180 -0.03837 0.01246 -0.01181 0.17246 A6 -0.01650 -0.03154 -0.03837 -0.01650 -0.03838 D1 0.00189 -0.01213 -0.01870 0.00189 -0.01870 D2 0.00270 -0.00375 0.00069 0.00270 0.00069 D3 0.00271 -0.00375 0.00069 0.00271 0.00069 D4 0.00351 0.00464 0.02007 0.00351 0.02008 A6 D1 D2 D3 D4 A6 0.12846 D1 -0.01213 0.02803 D2 -0.00374 0.00100 0.00279 D3 -0.00375 0.00100 0.00049 0.00279 D4 0.00464 -0.02372 -0.00001 -0.00002 0.02600 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02805 0.05969 0.12437 0.16000 0.16000 Eigenvalues --- 0.19080 0.35362 0.44204 0.44553 0.44553 Eigenvalues --- 0.463431000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.80516125D-02 Quartic linear search produced a step of -0.00292. Iteration 1 RMS(Cart)= 0.00007356 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92214 0.00000 -0.00000 0.00001 0.00001 1.92215 R2 2.77887 0.00000 -0.00000 0.00011 0.00011 2.77898 R3 1.93209 -0.00000 0.00000 0.00000 0.00000 1.93209 R4 1.92214 0.00000 -0.00000 0.00001 0.00001 1.92215 R5 1.93209 -0.00000 0.00000 0.00000 0.00000 1.93209 A1 1.85668 0.00111 -0.00001 -0.00007 -0.00008 1.85660 A2 1.80035 0.00269 -0.00002 0.00006 0.00004 1.80040 A3 1.90457 0.00102 -0.00001 -0.00011 -0.00011 1.90446 A4 1.85668 0.00111 -0.00001 -0.00007 -0.00008 1.85660 A5 1.90457 0.00102 -0.00001 -0.00011 -0.00011 1.90446 A6 1.80035 0.00269 -0.00002 0.00006 0.00004 1.80040 D1 -2.54818 -0.00729 -0.00000 0.00000 0.00000 -2.54818 D2 -0.61667 -0.00321 -0.00003 -0.00001 -0.00004 -0.61670 D3 -0.61667 -0.00321 -0.00003 -0.00001 -0.00004 -0.61670 D4 1.31485 0.00087 -0.00005 -0.00002 -0.00007 1.31478 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-4.432535D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0172 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4705 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0224 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0172 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0224 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.38 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 103.1526 -DE/DX = 0.0027 ! ! A3 A(3,2,5) 109.1237 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.38 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 109.1239 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.1526 -DE/DX = 0.0027 ! ! D1 D(1,2,3,4) -146.0001 -DE/DX = -0.0073 ! ! D2 D(1,2,3,6) -35.3324 -DE/DX = -0.0032 ! ! D3 D(5,2,3,4) -35.3325 -DE/DX = -0.0032 ! ! D4 D(5,2,3,6) 75.3352 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00294481 RMS(Int)= 0.00296380 Iteration 2 RMS(Cart)= 0.00001263 RMS(Int)= 0.00296377 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296377 Iteration 1 RMS(Cart)= 0.00127258 RMS(Int)= 0.00128346 Iteration 2 RMS(Cart)= 0.00055084 RMS(Int)= 0.00143256 Iteration 3 RMS(Cart)= 0.00023871 RMS(Int)= 0.00157445 Iteration 4 RMS(Cart)= 0.00010350 RMS(Int)= 0.00164653 Iteration 5 RMS(Cart)= 0.00004488 RMS(Int)= 0.00167947 Iteration 6 RMS(Cart)= 0.00001947 RMS(Int)= 0.00169405 Iteration 7 RMS(Cart)= 0.00000844 RMS(Int)= 0.00170043 Iteration 8 RMS(Cart)= 0.00000366 RMS(Int)= 0.00170321 Iteration 9 RMS(Cart)= 0.00000159 RMS(Int)= 0.00170441 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.00170494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014502 -1.104108 0.718389 2 7 0 0.161414 -0.136139 0.460110 3 7 0 1.561916 0.136139 0.816540 4 1 0 1.592962 1.104109 1.127492 5 1 0 -0.449984 0.382113 1.094891 6 1 0 1.795482 -0.382114 1.666364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017162 0.000000 3 N 2.008219 1.470573 0.000000 4 H 2.761798 2.008219 1.017162 0.000000 5 H 1.593816 1.022418 2.045904 2.167018 0.000000 6 H 2.167020 2.045906 1.022419 1.593818 2.439824 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.8297447 24.3292423 22.9877767 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0330204760 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.95D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001003 -0.000101 -0.003942 Rot= 1.000000 0.000007 -0.000000 -0.000026 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.902939892 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001936507 -0.002421837 -0.006746980 2 7 -0.002629001 0.002297210 0.006761981 3 7 -0.000923451 -0.002297225 0.007195961 4 1 0.001524396 0.002421934 -0.006851934 5 1 -0.000175064 0.000475201 -0.000235514 6 1 0.000266614 -0.000475283 -0.000123514 ------------------------------------------------------------------- Cartesian Forces: Max 0.007195961 RMS 0.003549060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007897845 RMS 0.002731071 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 216 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45181 R2 -0.00208 0.26244 R3 0.00167 0.00054 0.44356 R4 0.00629 -0.00208 0.00167 0.45181 R5 0.00167 0.00054 -0.00197 0.00167 0.44356 A1 -0.00635 0.03746 -0.00042 -0.00636 -0.00042 A2 0.00436 -0.02935 0.01173 0.00437 0.01174 A3 0.01258 0.06250 0.01253 0.01258 0.01254 A4 -0.00635 0.03746 -0.00041 -0.00636 -0.00041 A5 0.01258 0.06250 0.01253 0.01259 0.01254 A6 0.00436 -0.02935 0.01174 0.00437 0.01174 D1 -0.01246 -0.03446 -0.00370 -0.01246 -0.00370 D2 -0.00096 -0.00411 -0.00006 -0.00096 -0.00006 D3 -0.00096 -0.00411 -0.00006 -0.00096 -0.00006 D4 0.01054 0.02624 0.00358 0.01054 0.00358 A1 A2 A3 A4 A5 A1 0.16626 A2 -0.01651 0.12847 A3 -0.01180 -0.03837 0.17245 A4 0.00626 -0.01651 -0.01180 0.16626 A5 -0.01180 -0.03837 0.01246 -0.01181 0.17246 A6 -0.01650 -0.03154 -0.03837 -0.01650 -0.03838 D1 0.00189 -0.01213 -0.01870 0.00189 -0.01870 D2 0.00270 -0.00375 0.00069 0.00270 0.00069 D3 0.00271 -0.00375 0.00069 0.00271 0.00069 D4 0.00351 0.00464 0.02007 0.00351 0.02008 A6 D1 D2 D3 D4 A6 0.12846 D1 -0.01213 0.02803 D2 -0.00374 0.00100 0.00279 D3 -0.00375 0.00100 0.00049 0.00279 D4 0.00464 -0.02372 -0.00001 -0.00002 0.02600 ITU= 0 Eigenvalues --- 0.02814 0.06025 0.12417 0.16000 0.16000 Eigenvalues --- 0.19083 0.35349 0.44205 0.44553 0.44553 Eigenvalues --- 0.463441000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.10940009D-05 EMin= 2.81385156D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00533666 RMS(Int)= 0.00003041 Iteration 2 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000759 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000759 Iteration 1 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92216 0.00026 0.00000 0.00005 0.00005 1.92220 R2 2.77898 0.00081 0.00000 0.00105 0.00105 2.78003 R3 1.93209 0.00020 0.00000 -0.00012 -0.00012 1.93197 R4 1.92216 0.00026 0.00000 0.00005 0.00005 1.92220 R5 1.93209 0.00020 0.00000 -0.00012 -0.00012 1.93197 A1 1.85392 0.00157 0.00000 0.00323 0.00322 1.85715 A2 1.79395 0.00298 0.00000 0.00605 0.00603 1.79998 A3 1.90198 0.00128 0.00000 0.00193 0.00192 1.90390 A4 1.85392 0.00157 0.00000 0.00323 0.00322 1.85715 A5 1.90199 0.00128 0.00000 0.00193 0.00192 1.90391 A6 1.79395 0.00298 0.00000 0.00605 0.00603 1.79998 D1 -2.53073 -0.00790 0.00000 0.00000 0.00000 -2.53073 D2 -0.60901 -0.00319 0.00000 0.00929 0.00930 -0.59971 D3 -0.60901 -0.00319 0.00000 0.00929 0.00929 -0.59972 D4 1.31271 0.00152 0.00000 0.01858 0.01859 1.33130 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.009689 0.001800 NO RMS Displacement 0.005341 0.001200 NO Predicted change in Energy=-1.038595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015681 -1.105996 0.719992 2 7 0 0.160962 -0.138010 0.462175 3 7 0 1.561326 0.138010 0.818570 4 1 0 1.593232 1.105996 1.129462 5 1 0 -0.453159 0.385340 1.090000 6 1 0 1.800610 -0.385341 1.663586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017186 0.000000 3 N 2.011025 1.471130 0.000000 4 H 2.765714 2.011025 1.017186 0.000000 5 H 1.597616 1.022352 2.047680 2.169935 0.000000 6 H 2.169937 2.047683 1.022353 1.597618 2.449985 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.9683117 24.3099560 22.9382950 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0149360725 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.98D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000655 -0.002131 0.002580 Rot= 1.000000 0.000140 0.000000 -0.000551 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.902950292 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002009592 -0.002042391 -0.006286374 2 7 -0.002169274 0.002836321 0.006242749 3 7 -0.001078963 -0.002836285 0.006520091 4 1 0.001240034 0.002042388 -0.006482260 5 1 0.000009395 0.000003002 0.000005662 6 1 -0.000010785 -0.000003035 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.006520091 RMS 0.003324153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007229114 RMS 0.002476749 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 216 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-05 DEPred=-1.04D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 8.4853D-01 7.4728D-02 Trust test= 1.00D+00 RLast= 2.49D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45180 R2 -0.00211 0.26236 R3 0.00169 0.00060 0.44359 R4 0.00627 -0.00211 0.00169 0.45180 R5 0.00169 0.00060 -0.00193 0.00169 0.44359 A1 -0.00636 0.03747 -0.00037 -0.00636 -0.00037 A2 0.00436 -0.02935 0.01176 0.00436 0.01177 A3 0.01261 0.06262 0.01259 0.01262 0.01259 A4 -0.00636 0.03747 -0.00037 -0.00636 -0.00037 A5 0.01262 0.06262 0.01259 0.01262 0.01259 A6 0.00435 -0.02936 0.01177 0.00436 0.01177 D1 -0.01250 -0.03463 -0.00380 -0.01250 -0.00380 D2 -0.00099 -0.00422 -0.00008 -0.00099 -0.00008 D3 -0.00099 -0.00422 -0.00008 -0.00099 -0.00008 D4 0.01052 0.02619 0.00363 0.01052 0.00363 A1 A2 A3 A4 A5 A1 0.16629 A2 -0.01649 0.12848 A3 -0.01172 -0.03831 0.17254 A4 0.00629 -0.01649 -0.01172 0.16629 A5 -0.01172 -0.03832 0.01254 -0.01172 0.17255 A6 -0.01649 -0.03153 -0.03832 -0.01649 -0.03833 D1 0.00176 -0.01222 -0.01887 0.00176 -0.01887 D2 0.00264 -0.00379 0.00066 0.00264 0.00066 D3 0.00264 -0.00379 0.00065 0.00264 0.00065 D4 0.00352 0.00464 0.02018 0.00352 0.02018 A6 D1 D2 D3 D4 A6 0.12846 D1 -0.01221 0.02836 D2 -0.00379 0.00109 0.00279 D3 -0.00379 0.00109 0.00049 0.00279 D4 0.00464 -0.02387 -0.00010 -0.00010 0.02597 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02796 0.05971 0.12429 0.16000 0.16000 Eigenvalues --- 0.19073 0.35374 0.44210 0.44553 0.44553 Eigenvalues --- 0.463441000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.79589000D-02 Quartic linear search produced a step of -0.00261. Iteration 1 RMS(Cart)= 0.00007231 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92220 0.00000 -0.00000 0.00001 0.00001 1.92221 R2 2.78003 0.00000 -0.00000 0.00010 0.00010 2.78014 R3 1.93197 -0.00000 0.00000 0.00000 0.00000 1.93197 R4 1.92220 0.00000 -0.00000 0.00001 0.00001 1.92221 R5 1.93197 -0.00000 0.00000 0.00000 0.00000 1.93197 A1 1.85715 0.00110 -0.00001 -0.00007 -0.00008 1.85707 A2 1.79998 0.00267 -0.00002 0.00006 0.00005 1.80003 A3 1.90390 0.00101 -0.00001 -0.00011 -0.00011 1.90379 A4 1.85715 0.00110 -0.00001 -0.00007 -0.00008 1.85707 A5 1.90391 0.00101 -0.00001 -0.00011 -0.00011 1.90380 A6 1.79998 0.00267 -0.00002 0.00006 0.00005 1.80003 D1 -2.53073 -0.00723 -0.00000 0.00000 0.00000 -2.53073 D2 -0.59971 -0.00319 -0.00002 -0.00001 -0.00003 -0.59974 D3 -0.59972 -0.00319 -0.00002 -0.00001 -0.00003 -0.59975 D4 1.33130 0.00086 -0.00005 -0.00001 -0.00006 1.33124 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000160 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-4.619112D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0172 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4711 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0224 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0172 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0224 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.4066 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 103.1312 -DE/DX = 0.0027 ! ! A3 A(3,2,5) 109.0856 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.4066 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 109.0858 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.1313 -DE/DX = 0.0027 ! ! D1 D(1,2,3,4) -145.0001 -DE/DX = -0.0072 ! ! D2 D(1,2,3,6) -34.361 -DE/DX = -0.0032 ! ! D3 D(5,2,3,4) -34.3612 -DE/DX = -0.0032 ! ! D4 D(5,2,3,6) 76.2779 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00294553 RMS(Int)= 0.00296409 Iteration 2 RMS(Cart)= 0.00001264 RMS(Int)= 0.00296407 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296407 Iteration 1 RMS(Cart)= 0.00127313 RMS(Int)= 0.00128384 Iteration 2 RMS(Cart)= 0.00055119 RMS(Int)= 0.00143300 Iteration 3 RMS(Cart)= 0.00023891 RMS(Int)= 0.00157496 Iteration 4 RMS(Cart)= 0.00010360 RMS(Int)= 0.00164710 Iteration 5 RMS(Cart)= 0.00004494 RMS(Int)= 0.00168007 Iteration 6 RMS(Cart)= 0.00001949 RMS(Int)= 0.00169467 Iteration 7 RMS(Cart)= 0.00000846 RMS(Int)= 0.00170106 Iteration 8 RMS(Cart)= 0.00000367 RMS(Int)= 0.00170384 Iteration 9 RMS(Cart)= 0.00000159 RMS(Int)= 0.00170505 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.00170557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014592 -1.103812 0.725565 2 7 0 0.161751 -0.138123 0.459051 3 7 0 1.562126 0.138123 0.815449 4 1 0 1.589610 1.103813 1.133837 5 1 0 -0.450342 0.385360 1.088746 6 1 0 1.798735 -0.385361 1.661138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017193 0.000000 3 N 2.009109 1.471184 0.000000 4 H 2.759303 2.009110 1.017193 0.000000 5 H 1.593553 1.022354 2.045934 2.163241 0.000000 6 H 2.163243 2.045936 1.022355 1.593555 2.445402 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.8059260 24.3209508 22.9675319 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0248799029 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.93D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.001001 -0.000126 -0.003934 Rot= 1.000000 0.000008 -0.000000 -0.000033 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.902718469 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001930445 -0.002463252 -0.006668845 2 7 -0.002625714 0.002356081 0.006690004 3 7 -0.000891932 -0.002356102 0.007131179 4 1 0.001492371 0.002463359 -0.006780432 5 1 -0.000174706 0.000474541 -0.000242280 6 1 0.000269536 -0.000474627 -0.000129626 ------------------------------------------------------------------- Cartesian Forces: Max 0.007131179 RMS 0.003524269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007835081 RMS 0.002709970 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 217 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45180 R2 -0.00211 0.26236 R3 0.00169 0.00060 0.44359 R4 0.00627 -0.00211 0.00169 0.45180 R5 0.00169 0.00060 -0.00193 0.00169 0.44359 A1 -0.00636 0.03747 -0.00037 -0.00636 -0.00037 A2 0.00436 -0.02935 0.01176 0.00436 0.01177 A3 0.01261 0.06262 0.01259 0.01262 0.01259 A4 -0.00636 0.03747 -0.00037 -0.00636 -0.00037 A5 0.01262 0.06262 0.01259 0.01262 0.01259 A6 0.00435 -0.02936 0.01177 0.00436 0.01177 D1 -0.01250 -0.03463 -0.00380 -0.01250 -0.00380 D2 -0.00099 -0.00422 -0.00008 -0.00099 -0.00008 D3 -0.00099 -0.00422 -0.00008 -0.00099 -0.00008 D4 0.01052 0.02619 0.00363 0.01052 0.00363 A1 A2 A3 A4 A5 A1 0.16629 A2 -0.01649 0.12848 A3 -0.01172 -0.03831 0.17254 A4 0.00629 -0.01649 -0.01172 0.16629 A5 -0.01172 -0.03832 0.01254 -0.01172 0.17255 A6 -0.01649 -0.03153 -0.03832 -0.01649 -0.03833 D1 0.00176 -0.01222 -0.01887 0.00176 -0.01887 D2 0.00264 -0.00379 0.00066 0.00264 0.00066 D3 0.00264 -0.00379 0.00065 0.00264 0.00065 D4 0.00352 0.00464 0.02018 0.00352 0.02018 A6 D1 D2 D3 D4 A6 0.12846 D1 -0.01221 0.02836 D2 -0.00379 0.00109 0.00279 D3 -0.00379 0.00109 0.00049 0.00279 D4 0.00464 -0.02387 -0.00010 -0.00010 0.02597 ITU= 0 Eigenvalues --- 0.02805 0.06028 0.12409 0.16000 0.16000 Eigenvalues --- 0.19076 0.35362 0.44211 0.44553 0.44553 Eigenvalues --- 0.463451000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.13916821D-05 EMin= 2.80461309D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00539461 RMS(Int)= 0.00003108 Iteration 2 RMS(Cart)= 0.00002419 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000774 Iteration 1 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92222 0.00026 0.00000 0.00004 0.00004 1.92226 R2 2.78014 0.00081 0.00000 0.00104 0.00104 2.78117 R3 1.93197 0.00020 0.00000 -0.00014 -0.00014 1.93183 R4 1.92222 0.00026 0.00000 0.00004 0.00004 1.92226 R5 1.93197 0.00020 0.00000 -0.00014 -0.00014 1.93184 A1 1.85439 0.00156 0.00000 0.00326 0.00325 1.85765 A2 1.79357 0.00296 0.00000 0.00612 0.00610 1.79967 A3 1.90132 0.00127 0.00000 0.00194 0.00194 1.90326 A4 1.85439 0.00156 0.00000 0.00326 0.00325 1.85765 A5 1.90132 0.00127 0.00000 0.00194 0.00194 1.90326 A6 1.79358 0.00296 0.00000 0.00612 0.00610 1.79968 D1 -2.51328 -0.00784 0.00000 0.00000 0.00000 -2.51328 D2 -0.59205 -0.00316 0.00000 0.00939 0.00939 -0.58266 D3 -0.59205 -0.00316 0.00000 0.00938 0.00939 -0.58266 D4 1.32918 0.00152 0.00000 0.01877 0.01878 1.34796 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.009796 0.001800 NO RMS Displacement 0.005399 0.001200 NO Predicted change in Energy=-1.053378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015804 -1.105703 0.727193 2 7 0 0.161298 -0.139996 0.461161 3 7 0 1.561516 0.139996 0.817520 4 1 0 1.589896 1.105704 1.135846 5 1 0 -0.453536 0.388585 1.083771 6 1 0 1.803919 -0.388586 1.658295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017215 0.000000 3 N 2.011930 1.471733 0.000000 4 H 2.763257 2.011930 1.017216 0.000000 5 H 1.597390 1.022282 2.047710 2.166238 0.000000 6 H 2.166241 2.047714 1.022283 1.597393 2.455642 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.9470903 24.3019423 22.9179587 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0068953307 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.96D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000669 -0.002134 0.002634 Rot= 1.000000 0.000140 0.000000 -0.000551 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.902729018 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002001202 -0.002077298 -0.006203284 2 7 -0.002165581 0.002885444 0.006158546 3 7 -0.001041960 -0.002885410 0.006444352 4 1 0.001207695 0.002077289 -0.006405287 5 1 0.000009409 0.000003281 0.000005596 6 1 -0.000010765 -0.000003306 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444352 RMS 0.003295506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007156763 RMS 0.002452111 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 217 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.05D-05 DEPred=-1.05D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 8.4853D-01 7.5500D-02 Trust test= 1.00D+00 RLast= 2.52D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45178 R2 -0.00215 0.26232 R3 0.00170 0.00065 0.44362 R4 0.00626 -0.00214 0.00170 0.45178 R5 0.00170 0.00066 -0.00190 0.00170 0.44362 A1 -0.00636 0.03748 -0.00033 -0.00637 -0.00033 A2 0.00435 -0.02936 0.01179 0.00435 0.01179 A3 0.01265 0.06274 0.01264 0.01265 0.01265 A4 -0.00636 0.03748 -0.00033 -0.00637 -0.00033 A5 0.01265 0.06274 0.01264 0.01265 0.01265 A6 0.00435 -0.02937 0.01179 0.00435 0.01180 D1 -0.01255 -0.03481 -0.00390 -0.01255 -0.00390 D2 -0.00103 -0.00433 -0.00011 -0.00103 -0.00011 D3 -0.00103 -0.00433 -0.00011 -0.00103 -0.00011 D4 0.01049 0.02615 0.00368 0.01049 0.00368 A1 A2 A3 A4 A5 A1 0.16632 A2 -0.01648 0.12848 A3 -0.01163 -0.03826 0.17263 A4 0.00632 -0.01648 -0.01163 0.16632 A5 -0.01164 -0.03826 0.01263 -0.01164 0.17263 A6 -0.01648 -0.03153 -0.03827 -0.01648 -0.03827 D1 0.00162 -0.01230 -0.01905 0.00162 -0.01905 D2 0.00257 -0.00383 0.00062 0.00257 0.00062 D3 0.00258 -0.00383 0.00061 0.00258 0.00061 D4 0.00353 0.00464 0.02028 0.00353 0.02028 A6 D1 D2 D3 D4 A6 0.12846 D1 -0.01229 0.02869 D2 -0.00383 0.00118 0.00279 D3 -0.00383 0.00118 0.00050 0.00280 D4 0.00463 -0.02402 -0.00019 -0.00019 0.02594 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02786 0.05974 0.12422 0.16000 0.16000 Eigenvalues --- 0.19065 0.35389 0.44215 0.44553 0.44553 Eigenvalues --- 0.463451000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.78573101D-02 Quartic linear search produced a step of -0.00230. Iteration 1 RMS(Cart)= 0.00007152 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92226 0.00000 -0.00000 0.00001 0.00001 1.92227 R2 2.78117 0.00000 -0.00000 0.00010 0.00010 2.78127 R3 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93184 R4 1.92226 0.00000 -0.00000 0.00001 0.00001 1.92227 R5 1.93184 -0.00000 0.00000 0.00000 0.00000 1.93184 A1 1.85765 0.00109 -0.00001 -0.00007 -0.00008 1.85757 A2 1.79967 0.00264 -0.00001 0.00006 0.00005 1.79972 A3 1.90326 0.00100 -0.00000 -0.00011 -0.00011 1.90315 A4 1.85765 0.00109 -0.00001 -0.00007 -0.00008 1.85757 A5 1.90326 0.00100 -0.00000 -0.00011 -0.00011 1.90315 A6 1.79968 0.00264 -0.00001 0.00006 0.00005 1.79973 D1 -2.51328 -0.00716 -0.00000 0.00000 0.00000 -2.51327 D2 -0.58266 -0.00315 -0.00002 -0.00001 -0.00003 -0.58268 D3 -0.58266 -0.00315 -0.00002 -0.00001 -0.00003 -0.58269 D4 1.34796 0.00085 -0.00004 -0.00001 -0.00006 1.34790 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-4.740965D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0172 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4717 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0223 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0172 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0223 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.4353 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 103.1137 -DE/DX = 0.0026 ! ! A3 A(3,2,5) 109.0485 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.4352 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 109.0487 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.1139 -DE/DX = 0.0026 ! ! D1 D(1,2,3,4) -144.0001 -DE/DX = -0.0072 ! ! D2 D(1,2,3,6) -33.3837 -DE/DX = -0.0032 ! ! D3 D(5,2,3,4) -33.384 -DE/DX = -0.0032 ! ! D4 D(5,2,3,6) 77.2323 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00294626 RMS(Int)= 0.00296433 Iteration 2 RMS(Cart)= 0.00001266 RMS(Int)= 0.00296431 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296431 Iteration 1 RMS(Cart)= 0.00127365 RMS(Int)= 0.00128415 Iteration 2 RMS(Cart)= 0.00055150 RMS(Int)= 0.00143334 Iteration 3 RMS(Cart)= 0.00023908 RMS(Int)= 0.00157536 Iteration 4 RMS(Cart)= 0.00010369 RMS(Int)= 0.00164755 Iteration 5 RMS(Cart)= 0.00004498 RMS(Int)= 0.00168055 Iteration 6 RMS(Cart)= 0.00001952 RMS(Int)= 0.00169516 Iteration 7 RMS(Cart)= 0.00000847 RMS(Int)= 0.00170155 Iteration 8 RMS(Cart)= 0.00000367 RMS(Int)= 0.00170434 Iteration 9 RMS(Cart)= 0.00000159 RMS(Int)= 0.00170555 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.00170607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014703 -1.103467 0.732758 2 7 0 0.162090 -0.140130 0.458044 3 7 0 1.562310 0.140130 0.814403 4 1 0 1.586269 1.103468 1.140207 5 1 0 -0.450732 0.388591 1.082518 6 1 0 1.802055 -0.388592 1.655855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017222 0.000000 3 N 2.010017 1.471786 0.000000 4 H 2.756753 2.010017 1.017223 0.000000 5 H 1.593327 1.022284 2.045961 2.159572 0.000000 6 H 2.159575 2.045964 1.022284 1.593330 2.451077 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.7850426 24.3126881 22.9473895 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0168479003 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.91D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000999 -0.000151 -0.003926 Rot= 1.000000 0.000010 -0.000000 -0.000039 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.902499393 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001921883 -0.002500604 -0.006582267 2 7 -0.002619524 0.002409929 0.006609749 3 7 -0.000858998 -0.002409947 0.007057724 4 1 0.001458504 0.002500708 -0.006700326 5 1 -0.000174342 0.000473733 -0.000249097 6 1 0.000272478 -0.000473818 -0.000135783 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057724 RMS 0.003495217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007763004 RMS 0.002685645 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 218 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45178 R2 -0.00215 0.26232 R3 0.00170 0.00065 0.44362 R4 0.00626 -0.00214 0.00170 0.45178 R5 0.00170 0.00066 -0.00190 0.00170 0.44362 A1 -0.00636 0.03748 -0.00033 -0.00637 -0.00033 A2 0.00435 -0.02936 0.01179 0.00435 0.01179 A3 0.01265 0.06274 0.01264 0.01265 0.01265 A4 -0.00636 0.03748 -0.00033 -0.00637 -0.00033 A5 0.01265 0.06274 0.01264 0.01265 0.01265 A6 0.00435 -0.02937 0.01179 0.00435 0.01180 D1 -0.01255 -0.03481 -0.00390 -0.01255 -0.00390 D2 -0.00103 -0.00433 -0.00011 -0.00103 -0.00011 D3 -0.00103 -0.00433 -0.00011 -0.00103 -0.00011 D4 0.01049 0.02615 0.00368 0.01049 0.00368 A1 A2 A3 A4 A5 A1 0.16632 A2 -0.01648 0.12848 A3 -0.01163 -0.03826 0.17263 A4 0.00632 -0.01648 -0.01163 0.16632 A5 -0.01164 -0.03826 0.01263 -0.01164 0.17263 A6 -0.01648 -0.03153 -0.03827 -0.01648 -0.03827 D1 0.00162 -0.01230 -0.01905 0.00162 -0.01905 D2 0.00257 -0.00383 0.00062 0.00257 0.00062 D3 0.00258 -0.00383 0.00061 0.00258 0.00061 D4 0.00353 0.00464 0.02028 0.00353 0.02028 A6 D1 D2 D3 D4 A6 0.12846 D1 -0.01229 0.02869 D2 -0.00383 0.00118 0.00279 D3 -0.00383 0.00118 0.00050 0.00280 D4 0.00463 -0.02402 -0.00019 -0.00019 0.02594 ITU= 0 Eigenvalues --- 0.02794 0.06030 0.12403 0.16000 0.16000 Eigenvalues --- 0.19068 0.35377 0.44216 0.44553 0.44553 Eigenvalues --- 0.463461000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.16919486D-05 EMin= 2.79448670D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00545388 RMS(Int)= 0.00003177 Iteration 2 RMS(Cart)= 0.00002467 RMS(Int)= 0.00000789 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000789 Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92227 0.00026 0.00000 0.00004 0.00004 1.92231 R2 2.78127 0.00081 0.00000 0.00102 0.00102 2.78229 R3 1.93184 0.00020 0.00000 -0.00015 -0.00015 1.93169 R4 1.92227 0.00026 0.00000 0.00004 0.00004 1.92231 R5 1.93184 0.00020 0.00000 -0.00015 -0.00015 1.93169 A1 1.85490 0.00155 0.00000 0.00330 0.00329 1.85818 A2 1.79327 0.00294 0.00000 0.00619 0.00617 1.79944 A3 1.90067 0.00127 0.00000 0.00196 0.00195 1.90262 A4 1.85490 0.00155 0.00000 0.00329 0.00329 1.85818 A5 1.90067 0.00127 0.00000 0.00196 0.00195 1.90263 A6 1.79327 0.00294 0.00000 0.00619 0.00617 1.79944 D1 -2.49582 -0.00776 0.00000 0.00000 0.00000 -2.49582 D2 -0.57499 -0.00313 0.00000 0.00948 0.00949 -0.56550 D3 -0.57499 -0.00313 0.00000 0.00948 0.00949 -0.56550 D4 1.34584 0.00151 0.00000 0.01897 0.01898 1.36482 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.009905 0.001800 NO RMS Displacement 0.005458 0.001200 NO Predicted change in Energy=-1.068310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015949 -1.105362 0.734412 2 7 0 0.161636 -0.142005 0.460201 3 7 0 1.561678 0.142005 0.816515 4 1 0 1.586572 1.105363 1.142255 5 1 0 -0.453945 0.391813 1.077457 6 1 0 1.807297 -0.391814 1.652945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017243 0.000000 3 N 2.012851 1.472324 0.000000 4 H 2.760745 2.012850 1.017244 0.000000 5 H 1.597202 1.022206 2.047737 2.162651 0.000000 6 H 2.162655 2.047741 1.022207 1.597205 2.461396 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.9288536 24.2939910 22.8977521 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9989810791 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.94D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000683 -0.002136 0.002689 Rot= 1.000000 0.000140 0.000000 -0.000552 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.902510093 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001990087 -0.002108025 -0.006111759 2 7 -0.002158970 0.002928873 0.006065976 3 7 -0.001003523 -0.002928840 0.006359861 4 1 0.001173720 0.002108010 -0.006319612 5 1 0.000009419 0.000003558 0.000005520 6 1 -0.000010732 -0.000003576 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.006359861 RMS 0.003262458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007074978 RMS 0.002424198 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 218 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.07D-05 DEPred=-1.07D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6293D-02 Trust test= 1.00D+00 RLast= 2.54D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45177 R2 -0.00218 0.26229 R3 0.00172 0.00071 0.44365 R4 0.00624 -0.00217 0.00171 0.45177 R5 0.00172 0.00072 -0.00187 0.00171 0.44365 A1 -0.00637 0.03749 -0.00029 -0.00638 -0.00029 A2 0.00434 -0.02936 0.01181 0.00434 0.01182 A3 0.01268 0.06287 0.01269 0.01268 0.01270 A4 -0.00637 0.03749 -0.00029 -0.00638 -0.00028 A5 0.01268 0.06287 0.01269 0.01269 0.01270 A6 0.00434 -0.02937 0.01182 0.00434 0.01182 D1 -0.01259 -0.03500 -0.00400 -0.01259 -0.00400 D2 -0.00106 -0.00443 -0.00014 -0.00106 -0.00014 D3 -0.00106 -0.00444 -0.00014 -0.00106 -0.00014 D4 0.01047 0.02612 0.00373 0.01047 0.00373 A1 A2 A3 A4 A5 A1 0.16634 A2 -0.01647 0.12848 A3 -0.01155 -0.03821 0.17272 A4 0.00634 -0.01647 -0.01155 0.16634 A5 -0.01155 -0.03821 0.01272 -0.01155 0.17273 A6 -0.01647 -0.03153 -0.03821 -0.01647 -0.03822 D1 0.00149 -0.01238 -0.01923 0.00149 -0.01923 D2 0.00251 -0.00387 0.00058 0.00251 0.00058 D3 0.00252 -0.00387 0.00058 0.00252 0.00058 D4 0.00354 0.00463 0.02039 0.00354 0.02039 A6 D1 D2 D3 D4 A6 0.12847 D1 -0.01237 0.02903 D2 -0.00387 0.00127 0.00280 D3 -0.00387 0.00128 0.00050 0.00280 D4 0.00462 -0.02417 -0.00028 -0.00028 0.02591 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02775 0.05975 0.12416 0.16000 0.16000 Eigenvalues --- 0.19057 0.35407 0.44221 0.44553 0.44553 Eigenvalues --- 0.463461000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.77469762D-02 Quartic linear search produced a step of -0.00199. Iteration 1 RMS(Cart)= 0.00007066 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92231 0.00000 -0.00000 0.00001 0.00001 1.92232 R2 2.78229 0.00000 -0.00000 0.00010 0.00010 2.78239 R3 1.93169 -0.00000 0.00000 0.00000 0.00000 1.93169 R4 1.92231 0.00000 -0.00000 0.00001 0.00001 1.92232 R5 1.93169 -0.00000 0.00000 0.00000 0.00000 1.93169 A1 1.85818 0.00108 -0.00001 -0.00007 -0.00007 1.85811 A2 1.79944 0.00261 -0.00001 0.00006 0.00005 1.79949 A3 1.90262 0.00099 -0.00000 -0.00010 -0.00011 1.90251 A4 1.85818 0.00108 -0.00001 -0.00007 -0.00007 1.85811 A5 1.90263 0.00099 -0.00000 -0.00010 -0.00011 1.90252 A6 1.79944 0.00261 -0.00001 0.00006 0.00005 1.79949 D1 -2.49582 -0.00707 -0.00000 0.00000 0.00000 -2.49582 D2 -0.56550 -0.00312 -0.00002 -0.00001 -0.00002 -0.56552 D3 -0.56550 -0.00312 -0.00002 -0.00000 -0.00002 -0.56553 D4 1.36482 0.00084 -0.00004 -0.00001 -0.00005 1.36477 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-4.858771D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0172 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4723 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0222 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0172 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0222 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.4661 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 103.1001 -DE/DX = 0.0026 ! ! A3 A(3,2,5) 109.0123 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.466 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 109.0126 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.1004 -DE/DX = 0.0026 ! ! D1 D(1,2,3,4) -143.0001 -DE/DX = -0.0071 ! ! D2 D(1,2,3,6) -32.4006 -DE/DX = -0.0031 ! ! D3 D(5,2,3,4) -32.4009 -DE/DX = -0.0031 ! ! D4 D(5,2,3,6) 78.1985 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00294701 RMS(Int)= 0.00296451 Iteration 2 RMS(Cart)= 0.00001268 RMS(Int)= 0.00296448 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296448 Iteration 1 RMS(Cart)= 0.00127411 RMS(Int)= 0.00128437 Iteration 2 RMS(Cart)= 0.00055176 RMS(Int)= 0.00143359 Iteration 3 RMS(Cart)= 0.00023922 RMS(Int)= 0.00157566 Iteration 4 RMS(Cart)= 0.00010377 RMS(Int)= 0.00164788 Iteration 5 RMS(Cart)= 0.00004502 RMS(Int)= 0.00168090 Iteration 6 RMS(Cart)= 0.00001953 RMS(Int)= 0.00169552 Iteration 7 RMS(Cart)= 0.00000848 RMS(Int)= 0.00170192 Iteration 8 RMS(Cart)= 0.00000368 RMS(Int)= 0.00170470 Iteration 9 RMS(Cart)= 0.00000160 RMS(Int)= 0.00170591 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.00170644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014837 -1.103074 0.739968 2 7 0 0.162431 -0.142160 0.457092 3 7 0 1.562466 0.142160 0.813404 4 1 0 1.582939 1.103075 1.146604 5 1 0 -0.451155 0.391804 1.076206 6 1 0 1.805445 -0.391805 1.650513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017250 0.000000 3 N 2.010941 1.472377 0.000000 4 H 2.754149 2.010940 1.017251 0.000000 5 H 1.593139 1.022208 2.045985 2.156015 0.000000 6 H 2.156020 2.045989 1.022208 1.593142 2.456851 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.7671234 24.3044937 22.9273745 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0089426447 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.89D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000997 -0.000176 -0.003919 Rot= 1.000000 0.000012 -0.000000 -0.000046 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.902282965 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001910661 -0.002533658 -0.006487184 2 7 -0.002610369 0.002458288 0.006521066 3 7 -0.000824633 -0.002458293 0.006975433 4 1 0.001422901 0.002533747 -0.006611474 5 1 -0.000173974 0.000472790 -0.000255904 6 1 0.000275414 -0.000472873 -0.000141937 ------------------------------------------------------------------- Cartesian Forces: Max 0.006975433 RMS 0.003461775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007681418 RMS 0.002658038 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 219 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45177 R2 -0.00218 0.26229 R3 0.00172 0.00071 0.44365 R4 0.00624 -0.00217 0.00171 0.45177 R5 0.00172 0.00072 -0.00187 0.00171 0.44365 A1 -0.00637 0.03749 -0.00029 -0.00638 -0.00029 A2 0.00434 -0.02936 0.01181 0.00434 0.01182 A3 0.01268 0.06287 0.01269 0.01268 0.01270 A4 -0.00637 0.03749 -0.00029 -0.00638 -0.00028 A5 0.01268 0.06287 0.01269 0.01269 0.01270 A6 0.00434 -0.02937 0.01182 0.00434 0.01182 D1 -0.01259 -0.03500 -0.00400 -0.01259 -0.00400 D2 -0.00106 -0.00443 -0.00014 -0.00106 -0.00014 D3 -0.00106 -0.00444 -0.00014 -0.00106 -0.00014 D4 0.01047 0.02612 0.00373 0.01047 0.00373 A1 A2 A3 A4 A5 A1 0.16634 A2 -0.01647 0.12848 A3 -0.01155 -0.03821 0.17272 A4 0.00634 -0.01647 -0.01155 0.16634 A5 -0.01155 -0.03821 0.01272 -0.01155 0.17273 A6 -0.01647 -0.03153 -0.03821 -0.01647 -0.03822 D1 0.00149 -0.01238 -0.01923 0.00149 -0.01923 D2 0.00251 -0.00387 0.00058 0.00251 0.00058 D3 0.00252 -0.00387 0.00058 0.00252 0.00058 D4 0.00354 0.00463 0.02039 0.00354 0.02039 A6 D1 D2 D3 D4 A6 0.12847 D1 -0.01237 0.02903 D2 -0.00387 0.00127 0.00280 D3 -0.00387 0.00128 0.00050 0.00280 D4 0.00462 -0.02417 -0.00028 -0.00028 0.02591 ITU= 0 Eigenvalues --- 0.02783 0.06031 0.12396 0.16000 0.16000 Eigenvalues --- 0.19060 0.35394 0.44222 0.44553 0.44553 Eigenvalues --- 0.463471000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.19943905D-05 EMin= 2.78348436D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00551415 RMS(Int)= 0.00003249 Iteration 2 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000805 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000805 Iteration 1 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92232 0.00026 0.00000 0.00004 0.00004 1.92236 R2 2.78239 0.00081 0.00000 0.00100 0.00100 2.78339 R3 1.93169 0.00020 0.00000 -0.00016 -0.00016 1.93153 R4 1.92233 0.00026 0.00000 0.00004 0.00004 1.92236 R5 1.93169 0.00020 0.00000 -0.00016 -0.00016 1.93154 A1 1.85544 0.00154 0.00000 0.00333 0.00332 1.85876 A2 1.79303 0.00291 0.00000 0.00626 0.00624 1.79927 A3 1.90004 0.00126 0.00000 0.00198 0.00197 1.90201 A4 1.85544 0.00154 0.00000 0.00333 0.00332 1.85876 A5 1.90004 0.00126 0.00000 0.00198 0.00197 1.90201 A6 1.79304 0.00291 0.00000 0.00626 0.00624 1.79928 D1 -2.47837 -0.00768 0.00000 0.00000 0.00000 -2.47837 D2 -0.55782 -0.00309 0.00000 0.00958 0.00959 -0.54823 D3 -0.55783 -0.00309 0.00000 0.00958 0.00959 -0.54824 D4 1.36272 0.00150 0.00000 0.01917 0.01918 1.38190 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.010013 0.001800 NO RMS Displacement 0.005518 0.001200 NO Predicted change in Energy=-1.083375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016116 -1.104972 0.741648 2 7 0 0.161976 -0.144036 0.459296 3 7 0 1.561812 0.144036 0.815558 4 1 0 1.583259 1.104974 1.148691 5 1 0 -0.454385 0.395023 1.071057 6 1 0 1.810743 -0.395025 1.647535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017270 0.000000 3 N 2.013787 1.472904 0.000000 4 H 2.758178 2.013786 1.017270 0.000000 5 H 1.597052 1.022124 2.047761 2.159178 0.000000 6 H 2.159183 2.047765 1.022125 1.597056 2.467247 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.9135939 24.2861285 22.8776912 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9912038952 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.93D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000697 -0.002138 0.002745 Rot= 1.000000 0.000141 0.000000 -0.000552 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.902293819 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001976176 -0.002134276 -0.006011753 2 7 -0.002149270 0.002966282 0.005965034 3 7 -0.000963800 -0.002966244 0.006266531 4 1 0.001138144 0.002134257 -0.006225146 5 1 0.000009417 0.000003820 0.000005412 6 1 -0.000010667 -0.000003839 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.006266531 RMS 0.003224916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006983575 RMS 0.002392947 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 219 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.09D-05 DEPred=-1.08D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 8.4853D-01 7.7103D-02 Trust test= 1.00D+00 RLast= 2.57D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45175 R2 -0.00220 0.26229 R3 0.00173 0.00077 0.44368 R4 0.00622 -0.00220 0.00173 0.45175 R5 0.00173 0.00078 -0.00184 0.00173 0.44368 A1 -0.00638 0.03751 -0.00025 -0.00639 -0.00024 A2 0.00432 -0.02937 0.01184 0.00433 0.01184 A3 0.01272 0.06301 0.01275 0.01272 0.01275 A4 -0.00638 0.03751 -0.00025 -0.00638 -0.00024 A5 0.01272 0.06301 0.01275 0.01272 0.01275 A6 0.00432 -0.02937 0.01184 0.00433 0.01185 D1 -0.01263 -0.03520 -0.00410 -0.01263 -0.00411 D2 -0.00109 -0.00454 -0.00017 -0.00109 -0.00017 D3 -0.00110 -0.00455 -0.00016 -0.00110 -0.00016 D4 0.01044 0.02611 0.00377 0.01044 0.00378 A1 A2 A3 A4 A5 A1 0.16637 A2 -0.01647 0.12848 A3 -0.01146 -0.03815 0.17281 A4 0.00637 -0.01647 -0.01146 0.16637 A5 -0.01146 -0.03816 0.01281 -0.01146 0.17282 A6 -0.01646 -0.03153 -0.03816 -0.01646 -0.03817 D1 0.00135 -0.01245 -0.01941 0.00135 -0.01942 D2 0.00244 -0.00392 0.00054 0.00244 0.00054 D3 0.00245 -0.00392 0.00054 0.00245 0.00054 D4 0.00354 0.00462 0.02049 0.00355 0.02050 A6 D1 D2 D3 D4 A6 0.12846 D1 -0.01245 0.02937 D2 -0.00392 0.00137 0.00280 D3 -0.00392 0.00138 0.00050 0.00280 D4 0.00461 -0.02432 -0.00037 -0.00038 0.02587 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02763 0.05976 0.12410 0.16000 0.16000 Eigenvalues --- 0.19049 0.35427 0.44226 0.44553 0.44553 Eigenvalues --- 0.463471000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.76268761D-02 Quartic linear search produced a step of -0.00166. Iteration 1 RMS(Cart)= 0.00006965 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92236 0.00000 -0.00000 0.00001 0.00001 1.92237 R2 2.78339 0.00000 -0.00000 0.00010 0.00010 2.78348 R3 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93154 R4 1.92236 0.00000 -0.00000 0.00001 0.00001 1.92237 R5 1.93154 -0.00000 0.00000 0.00000 0.00000 1.93154 A1 1.85876 0.00106 -0.00001 -0.00007 -0.00007 1.85869 A2 1.79927 0.00258 -0.00001 0.00007 0.00005 1.79932 A3 1.90201 0.00098 -0.00000 -0.00010 -0.00011 1.90190 A4 1.85876 0.00106 -0.00001 -0.00007 -0.00007 1.85868 A5 1.90201 0.00098 -0.00000 -0.00010 -0.00011 1.90191 A6 1.79928 0.00258 -0.00001 0.00007 0.00005 1.79933 D1 -2.47837 -0.00698 -0.00000 0.00000 0.00000 -2.47837 D2 -0.54823 -0.00308 -0.00002 -0.00000 -0.00002 -0.54825 D3 -0.54824 -0.00308 -0.00002 -0.00000 -0.00002 -0.54826 D4 1.38190 0.00083 -0.00003 -0.00001 -0.00004 1.38186 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000150 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-4.982057D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0173 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4729 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0221 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0173 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0221 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.499 -DE/DX = 0.0011 ! ! A2 A(1,2,5) 103.0906 -DE/DX = 0.0026 ! ! A3 A(3,2,5) 108.977 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.4989 -DE/DX = 0.0011 ! ! A5 A(2,3,6) 108.9773 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.0909 -DE/DX = 0.0026 ! ! D1 D(1,2,3,4) -142.0001 -DE/DX = -0.007 ! ! D2 D(1,2,3,6) -31.4114 -DE/DX = -0.0031 ! ! D3 D(5,2,3,4) -31.4118 -DE/DX = -0.0031 ! ! D4 D(5,2,3,6) 79.1768 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00294778 RMS(Int)= 0.00296462 Iteration 2 RMS(Cart)= 0.00001269 RMS(Int)= 0.00296459 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296459 Iteration 1 RMS(Cart)= 0.00127453 RMS(Int)= 0.00128450 Iteration 2 RMS(Cart)= 0.00055198 RMS(Int)= 0.00143374 Iteration 3 RMS(Cart)= 0.00023933 RMS(Int)= 0.00157584 Iteration 4 RMS(Cart)= 0.00010382 RMS(Int)= 0.00164808 Iteration 5 RMS(Cart)= 0.00004505 RMS(Int)= 0.00168111 Iteration 6 RMS(Cart)= 0.00001955 RMS(Int)= 0.00169574 Iteration 7 RMS(Cart)= 0.00000848 RMS(Int)= 0.00170214 Iteration 8 RMS(Cart)= 0.00000368 RMS(Int)= 0.00170493 Iteration 9 RMS(Cart)= 0.00000160 RMS(Int)= 0.00170614 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.00170667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014993 -1.102633 0.747195 2 7 0 0.162775 -0.144213 0.456195 3 7 0 1.562593 0.144213 0.812452 4 1 0 1.579621 1.102634 1.153026 5 1 0 -0.451610 0.395000 1.069808 6 1 0 1.808904 -0.395001 1.645111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017277 0.000000 3 N 2.011880 1.472956 0.000000 4 H 2.751490 2.011879 1.017277 0.000000 5 H 1.592990 1.022126 2.046006 2.152573 0.000000 6 H 2.152579 2.046010 1.022126 1.592994 2.462722 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.7521773 24.2964004 22.9075078 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0011785471 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.88D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000995 -0.000201 -0.003910 Rot= 1.000000 0.000013 -0.000000 -0.000052 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.902069492 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001896666 -0.002562143 -0.006383546 2 7 -0.002598127 0.002500757 0.006423885 3 7 -0.000788912 -0.002500736 0.006884188 4 1 0.001385639 0.002562207 -0.006513767 5 1 -0.000173602 0.000471711 -0.000262682 6 1 0.000278336 -0.000471796 -0.000148078 ------------------------------------------------------------------- Cartesian Forces: Max 0.006884188 RMS 0.003423836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007590137 RMS 0.002627086 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 220 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45175 R2 -0.00220 0.26229 R3 0.00173 0.00077 0.44368 R4 0.00622 -0.00220 0.00173 0.45175 R5 0.00173 0.00078 -0.00184 0.00173 0.44368 A1 -0.00638 0.03751 -0.00025 -0.00639 -0.00024 A2 0.00432 -0.02937 0.01184 0.00433 0.01184 A3 0.01272 0.06301 0.01275 0.01272 0.01275 A4 -0.00638 0.03751 -0.00025 -0.00638 -0.00024 A5 0.01272 0.06301 0.01275 0.01272 0.01275 A6 0.00432 -0.02937 0.01184 0.00433 0.01185 D1 -0.01263 -0.03520 -0.00410 -0.01263 -0.00411 D2 -0.00109 -0.00454 -0.00017 -0.00109 -0.00017 D3 -0.00110 -0.00455 -0.00016 -0.00110 -0.00016 D4 0.01044 0.02611 0.00377 0.01044 0.00378 A1 A2 A3 A4 A5 A1 0.16637 A2 -0.01647 0.12848 A3 -0.01146 -0.03815 0.17281 A4 0.00637 -0.01647 -0.01146 0.16637 A5 -0.01146 -0.03816 0.01281 -0.01146 0.17282 A6 -0.01646 -0.03153 -0.03816 -0.01646 -0.03817 D1 0.00135 -0.01245 -0.01941 0.00135 -0.01942 D2 0.00244 -0.00392 0.00054 0.00244 0.00054 D3 0.00245 -0.00392 0.00054 0.00245 0.00054 D4 0.00354 0.00462 0.02049 0.00355 0.02050 A6 D1 D2 D3 D4 A6 0.12846 D1 -0.01245 0.02937 D2 -0.00392 0.00137 0.00280 D3 -0.00392 0.00138 0.00050 0.00280 D4 0.00461 -0.02432 -0.00037 -0.00038 0.02587 ITU= 0 Eigenvalues --- 0.02772 0.06032 0.12390 0.16000 0.16000 Eigenvalues --- 0.19052 0.35415 0.44227 0.44553 0.44553 Eigenvalues --- 0.463481000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.22987152D-05 EMin= 2.77150266D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00557545 RMS(Int)= 0.00003323 Iteration 2 RMS(Cart)= 0.00002569 RMS(Int)= 0.00000822 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000822 Iteration 1 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92237 0.00026 0.00000 0.00003 0.00003 1.92241 R2 2.78348 0.00081 0.00000 0.00098 0.00098 2.78446 R3 1.93154 0.00020 0.00000 -0.00017 -0.00017 1.93137 R4 1.92238 0.00026 0.00000 0.00003 0.00003 1.92241 R5 1.93154 0.00020 0.00000 -0.00017 -0.00017 1.93137 A1 1.85602 0.00152 0.00000 0.00336 0.00335 1.85937 A2 1.79287 0.00287 0.00000 0.00633 0.00631 1.79918 A3 1.89942 0.00125 0.00000 0.00200 0.00199 1.90141 A4 1.85602 0.00152 0.00000 0.00336 0.00335 1.85937 A5 1.89942 0.00125 0.00000 0.00200 0.00199 1.90141 A6 1.79287 0.00287 0.00000 0.00633 0.00631 1.79918 D1 -2.46092 -0.00759 0.00000 0.00000 0.00000 -2.46092 D2 -0.54056 -0.00305 0.00000 0.00969 0.00969 -0.53086 D3 -0.54056 -0.00305 0.00000 0.00969 0.00969 -0.53087 D4 1.37980 0.00150 0.00000 0.01937 0.01939 1.39919 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.010121 0.001800 NO RMS Displacement 0.005580 0.001200 NO Predicted change in Energy=-1.098559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016307 -1.104534 0.748903 2 7 0 0.162319 -0.146090 0.458447 3 7 0 1.561916 0.146089 0.814649 4 1 0 1.579957 1.104536 1.155155 5 1 0 -0.454856 0.398215 1.064570 6 1 0 1.814260 -0.398217 1.642062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017295 0.000000 3 N 2.014738 1.473472 0.000000 4 H 2.755557 2.014736 1.017295 0.000000 5 H 1.596943 1.022036 2.047779 2.155820 0.000000 6 H 2.155827 2.047783 1.022037 1.596948 2.473194 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.9013265 24.2783918 22.8578005 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9835805742 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.91D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000712 -0.002139 0.002803 Rot= 1.000000 0.000141 0.000000 -0.000553 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.902080500 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001959330 -0.002155797 -0.005903228 2 7 -0.002136373 0.002997229 0.005855641 3 7 -0.000922845 -0.002997179 0.006164241 4 1 0.001101069 0.002155776 -0.006121778 5 1 0.000009402 0.000004075 0.000005303 6 1 -0.000010583 -0.000004105 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.006164241 RMS 0.003182760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006882373 RMS 0.002358298 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 220 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.10D-05 DEPred=-1.10D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 8.4853D-01 7.7931D-02 Trust test= 1.00D+00 RLast= 2.60D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45173 R2 -0.00223 0.26232 R3 0.00174 0.00083 0.44371 R4 0.00621 -0.00222 0.00174 0.45173 R5 0.00174 0.00084 -0.00181 0.00174 0.44371 A1 -0.00639 0.03754 -0.00021 -0.00640 -0.00021 A2 0.00431 -0.02937 0.01186 0.00432 0.01186 A3 0.01275 0.06315 0.01280 0.01275 0.01281 A4 -0.00639 0.03754 -0.00021 -0.00639 -0.00020 A5 0.01275 0.06315 0.01280 0.01275 0.01281 A6 0.00431 -0.02938 0.01186 0.00431 0.01187 D1 -0.01267 -0.03541 -0.00420 -0.01267 -0.00421 D2 -0.00113 -0.00465 -0.00019 -0.00113 -0.00019 D3 -0.00113 -0.00466 -0.00019 -0.00113 -0.00019 D4 0.01041 0.02610 0.00382 0.01041 0.00382 A1 A2 A3 A4 A5 A1 0.16639 A2 -0.01646 0.12847 A3 -0.01137 -0.03810 0.17290 A4 0.00639 -0.01646 -0.01137 0.16639 A5 -0.01138 -0.03810 0.01291 -0.01138 0.17291 A6 -0.01646 -0.03154 -0.03811 -0.01646 -0.03811 D1 0.00121 -0.01253 -0.01960 0.00121 -0.01960 D2 0.00238 -0.00396 0.00050 0.00238 0.00050 D3 0.00239 -0.00396 0.00050 0.00239 0.00050 D4 0.00355 0.00460 0.02060 0.00355 0.02060 A6 D1 D2 D3 D4 A6 0.12846 D1 -0.01252 0.02972 D2 -0.00396 0.00147 0.00280 D3 -0.00396 0.00147 0.00050 0.00280 D4 0.00460 -0.02447 -0.00047 -0.00047 0.02584 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02750 0.05977 0.12405 0.16000 0.16000 Eigenvalues --- 0.19041 0.35450 0.44231 0.44553 0.44553 Eigenvalues --- 0.463481000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.74973038D-02 Quartic linear search produced a step of -0.00132. Iteration 1 RMS(Cart)= 0.00006859 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92241 0.00000 -0.00000 0.00001 0.00001 1.92242 R2 2.78446 0.00000 -0.00000 0.00010 0.00009 2.78455 R3 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 R4 1.92241 0.00000 -0.00000 0.00001 0.00001 1.92242 R5 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A1 1.85937 0.00105 -0.00000 -0.00007 -0.00007 1.85930 A2 1.79918 0.00254 -0.00001 0.00007 0.00006 1.79923 A3 1.90141 0.00097 -0.00000 -0.00010 -0.00011 1.90130 A4 1.85937 0.00105 -0.00000 -0.00007 -0.00007 1.85930 A5 1.90141 0.00097 -0.00000 -0.00010 -0.00011 1.90131 A6 1.79918 0.00254 -0.00001 0.00007 0.00006 1.79924 D1 -2.46092 -0.00688 -0.00000 0.00000 0.00000 -2.46091 D2 -0.53086 -0.00303 -0.00001 -0.00000 -0.00002 -0.53088 D3 -0.53087 -0.00303 -0.00001 -0.00000 -0.00001 -0.53088 D4 1.39919 0.00082 -0.00003 -0.00001 -0.00003 1.39915 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-5.098142D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0173 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4735 -DE/DX = 0.0 ! ! R3 R(2,5) 1.022 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0173 -DE/DX = 0.0 ! ! R5 R(3,6) 1.022 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.5341 -DE/DX = 0.001 ! ! A2 A(1,2,5) 103.0852 -DE/DX = 0.0025 ! ! A3 A(3,2,5) 108.9427 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.5339 -DE/DX = 0.001 ! ! A5 A(2,3,6) 108.943 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.0855 -DE/DX = 0.0025 ! ! D1 D(1,2,3,4) -141.0001 -DE/DX = -0.0069 ! ! D2 D(1,2,3,6) -30.4161 -DE/DX = -0.003 ! ! D3 D(5,2,3,4) -30.4165 -DE/DX = -0.003 ! ! D4 D(5,2,3,6) 80.1674 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00294857 RMS(Int)= 0.00296466 Iteration 2 RMS(Cart)= 0.00001271 RMS(Int)= 0.00296464 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296464 Iteration 1 RMS(Cart)= 0.00127489 RMS(Int)= 0.00128456 Iteration 2 RMS(Cart)= 0.00055215 RMS(Int)= 0.00143380 Iteration 3 RMS(Cart)= 0.00023941 RMS(Int)= 0.00157592 Iteration 4 RMS(Cart)= 0.00010386 RMS(Int)= 0.00164816 Iteration 5 RMS(Cart)= 0.00004507 RMS(Int)= 0.00168120 Iteration 6 RMS(Cart)= 0.00001956 RMS(Int)= 0.00169583 Iteration 7 RMS(Cart)= 0.00000849 RMS(Int)= 0.00170223 Iteration 8 RMS(Cart)= 0.00000368 RMS(Int)= 0.00170502 Iteration 9 RMS(Cart)= 0.00000160 RMS(Int)= 0.00170623 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.00170676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015174 -1.102144 0.754440 2 7 0 0.163122 -0.146288 0.455354 3 7 0 1.562690 0.146288 0.811548 4 1 0 1.576315 1.102145 1.159476 5 1 0 -0.452096 0.398177 1.063322 6 1 0 1.812432 -0.398179 1.639647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017301 0.000000 3 N 2.012833 1.473522 0.000000 4 H 2.748779 2.012831 1.017302 0.000000 5 H 1.592882 1.022038 2.046021 2.149249 0.000000 6 H 2.149256 2.046026 1.022038 1.592886 2.468688 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.7402019 24.2884384 22.8878084 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9935682390 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.86D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000993 -0.000227 -0.003902 Rot= 1.000000 0.000015 -0.000000 -0.000059 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.901859287 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001879809 -0.002585769 -0.006271320 2 7 -0.002582643 0.002536975 0.006318187 3 7 -0.000751965 -0.002536913 0.006783898 4 1 0.001346777 0.002585799 -0.006407121 5 1 -0.000173224 0.000470490 -0.000269431 6 1 0.000281245 -0.000470583 -0.000154214 ------------------------------------------------------------------- Cartesian Forces: Max 0.006783898 RMS 0.003381300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007488976 RMS 0.002592729 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 221 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45173 R2 -0.00223 0.26232 R3 0.00174 0.00083 0.44371 R4 0.00621 -0.00222 0.00174 0.45173 R5 0.00174 0.00084 -0.00181 0.00174 0.44371 A1 -0.00639 0.03754 -0.00021 -0.00640 -0.00021 A2 0.00431 -0.02937 0.01186 0.00432 0.01186 A3 0.01275 0.06315 0.01280 0.01275 0.01281 A4 -0.00639 0.03754 -0.00021 -0.00639 -0.00020 A5 0.01275 0.06315 0.01280 0.01275 0.01281 A6 0.00431 -0.02938 0.01186 0.00431 0.01187 D1 -0.01267 -0.03541 -0.00420 -0.01267 -0.00421 D2 -0.00113 -0.00465 -0.00019 -0.00113 -0.00019 D3 -0.00113 -0.00466 -0.00019 -0.00113 -0.00019 D4 0.01041 0.02610 0.00382 0.01041 0.00382 A1 A2 A3 A4 A5 A1 0.16639 A2 -0.01646 0.12847 A3 -0.01137 -0.03810 0.17290 A4 0.00639 -0.01646 -0.01137 0.16639 A5 -0.01138 -0.03810 0.01291 -0.01138 0.17291 A6 -0.01646 -0.03154 -0.03811 -0.01646 -0.03811 D1 0.00121 -0.01253 -0.01960 0.00121 -0.01960 D2 0.00238 -0.00396 0.00050 0.00238 0.00050 D3 0.00239 -0.00396 0.00050 0.00239 0.00050 D4 0.00355 0.00460 0.02060 0.00355 0.02060 A6 D1 D2 D3 D4 A6 0.12846 D1 -0.01252 0.02972 D2 -0.00396 0.00147 0.00280 D3 -0.00396 0.00147 0.00050 0.00280 D4 0.00460 -0.02447 -0.00047 -0.00047 0.02584 ITU= 0 Eigenvalues --- 0.02759 0.06033 0.12385 0.16000 0.16000 Eigenvalues --- 0.19045 0.35438 0.44232 0.44553 0.44553 Eigenvalues --- 0.463481000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.26045582D-05 EMin= 2.75857135D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00563781 RMS(Int)= 0.00003400 Iteration 2 RMS(Cart)= 0.00002623 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000839 Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92242 0.00026 0.00000 0.00003 0.00003 1.92245 R2 2.78455 0.00080 0.00000 0.00095 0.00095 2.78550 R3 1.93137 0.00019 0.00000 -0.00018 -0.00018 1.93119 R4 1.92242 0.00026 0.00000 0.00003 0.00003 1.92245 R5 1.93137 0.00019 0.00000 -0.00018 -0.00018 1.93119 A1 1.85663 0.00151 0.00000 0.00340 0.00339 1.86002 A2 1.79278 0.00284 0.00000 0.00640 0.00638 1.79916 A3 1.89882 0.00123 0.00000 0.00201 0.00201 1.90082 A4 1.85663 0.00151 0.00000 0.00339 0.00339 1.86002 A5 1.89882 0.00123 0.00000 0.00201 0.00201 1.90083 A6 1.79278 0.00284 0.00000 0.00640 0.00638 1.79916 D1 -2.44346 -0.00749 0.00000 0.00000 0.00000 -2.44346 D2 -0.52318 -0.00300 0.00000 0.00979 0.00980 -0.51338 D3 -0.52319 -0.00300 0.00000 0.00979 0.00980 -0.51339 D4 1.39710 0.00149 0.00000 0.01959 0.01960 1.41670 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.010230 0.001800 NO RMS Displacement 0.005642 0.001200 NO Predicted change in Energy=-1.113847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016523 -1.104048 0.756176 2 7 0 0.162666 -0.148165 0.457657 3 7 0 1.561990 0.148164 0.813789 4 1 0 1.576669 1.104050 1.161646 5 1 0 -0.455358 0.401389 1.057993 6 1 0 1.817845 -0.401390 1.636525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017318 0.000000 3 N 2.015703 1.474025 0.000000 4 H 2.752882 2.015700 1.017318 0.000000 5 H 1.596876 1.021942 2.047792 2.152582 0.000000 6 H 2.152591 2.047797 1.021943 1.596880 2.479235 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.8920523 24.2708134 22.8381016 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9761252691 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.89D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000727 -0.002140 0.002862 Rot= 1.000000 0.000141 0.000000 -0.000553 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.901870450 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001939444 -0.002172309 -0.005786161 2 7 -0.002120132 0.003021332 0.005737783 3 7 -0.000880780 -0.003021258 0.006052914 4 1 0.001062573 0.002172287 -0.006009430 5 1 0.000009373 0.000004321 0.000005192 6 1 -0.000010477 -0.000004374 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.006052914 RMS 0.003135890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006771200 RMS 0.002320192 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 221 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.12D-05 DEPred=-1.11D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 8.4853D-01 7.8778D-02 Trust test= 1.00D+00 RLast= 2.63D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45171 R2 -0.00225 0.26238 R3 0.00175 0.00090 0.44374 R4 0.00619 -0.00224 0.00175 0.45171 R5 0.00175 0.00090 -0.00179 0.00175 0.44374 A1 -0.00640 0.03758 -0.00017 -0.00641 -0.00017 A2 0.00429 -0.02937 0.01188 0.00430 0.01188 A3 0.01278 0.06330 0.01285 0.01279 0.01286 A4 -0.00640 0.03758 -0.00017 -0.00641 -0.00017 A5 0.01278 0.06330 0.01285 0.01279 0.01286 A6 0.00429 -0.02938 0.01188 0.00430 0.01189 D1 -0.01270 -0.03563 -0.00430 -0.01270 -0.00430 D2 -0.00116 -0.00477 -0.00022 -0.00116 -0.00022 D3 -0.00117 -0.00477 -0.00022 -0.00117 -0.00022 D4 0.01037 0.02610 0.00386 0.01037 0.00386 A1 A2 A3 A4 A5 A1 0.16642 A2 -0.01646 0.12846 A3 -0.01128 -0.03805 0.17300 A4 0.00642 -0.01646 -0.01128 0.16642 A5 -0.01129 -0.03805 0.01300 -0.01129 0.17301 A6 -0.01646 -0.03155 -0.03805 -0.01646 -0.03806 D1 0.00108 -0.01260 -0.01979 0.00108 -0.01980 D2 0.00231 -0.00401 0.00046 0.00231 0.00046 D3 0.00232 -0.00401 0.00046 0.00232 0.00046 D4 0.00355 0.00458 0.02071 0.00356 0.02071 A6 D1 D2 D3 D4 A6 0.12845 D1 -0.01260 0.03008 D2 -0.00401 0.00157 0.00281 D3 -0.00401 0.00158 0.00051 0.00281 D4 0.00458 -0.02463 -0.00056 -0.00056 0.02580 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02736 0.05976 0.12400 0.16000 0.16000 Eigenvalues --- 0.19033 0.35476 0.44236 0.44553 0.44553 Eigenvalues --- 0.463481000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.73584681D-02 Quartic linear search produced a step of -0.00096. Iteration 1 RMS(Cart)= 0.00006746 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92245 0.00000 -0.00000 0.00001 0.00001 1.92246 R2 2.78550 0.00000 -0.00000 0.00009 0.00009 2.78560 R3 1.93119 -0.00000 0.00000 0.00000 0.00000 1.93119 R4 1.92245 0.00000 -0.00000 0.00001 0.00001 1.92246 R5 1.93119 -0.00000 0.00000 0.00000 0.00000 1.93119 A1 1.86002 0.00103 -0.00000 -0.00007 -0.00007 1.85995 A2 1.79916 0.00250 -0.00001 0.00007 0.00006 1.79922 A3 1.90082 0.00095 -0.00000 -0.00010 -0.00011 1.90072 A4 1.86002 0.00103 -0.00000 -0.00007 -0.00007 1.85995 A5 1.90083 0.00095 -0.00000 -0.00010 -0.00011 1.90073 A6 1.79916 0.00250 -0.00001 0.00007 0.00006 1.79922 D1 -2.44346 -0.00677 -0.00000 0.00000 0.00000 -2.44346 D2 -0.51338 -0.00298 -0.00001 -0.00000 -0.00001 -0.51339 D3 -0.51339 -0.00298 -0.00001 -0.00000 -0.00001 -0.51340 D4 1.41670 0.00080 -0.00002 -0.00000 -0.00002 1.41667 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000141 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-5.206980D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0173 -DE/DX = 0.0 ! ! R2 R(2,3) 1.474 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0219 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0173 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0219 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.5714 -DE/DX = 0.001 ! ! A2 A(1,2,5) 103.0841 -DE/DX = 0.0025 ! ! A3 A(3,2,5) 108.9092 -DE/DX = 0.001 ! ! A4 A(2,3,4) 106.5711 -DE/DX = 0.001 ! ! A5 A(2,3,6) 108.9096 -DE/DX = 0.001 ! ! A6 A(4,3,6) 103.0845 -DE/DX = 0.0025 ! ! D1 D(1,2,3,4) -140.0001 -DE/DX = -0.0068 ! ! D2 D(1,2,3,6) -29.4145 -DE/DX = -0.003 ! ! D3 D(5,2,3,4) -29.4149 -DE/DX = -0.003 ! ! D4 D(5,2,3,6) 81.1707 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00294938 RMS(Int)= 0.00296464 Iteration 2 RMS(Cart)= 0.00001273 RMS(Int)= 0.00296462 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296462 Iteration 1 RMS(Cart)= 0.00127521 RMS(Int)= 0.00128453 Iteration 2 RMS(Cart)= 0.00055228 RMS(Int)= 0.00143377 Iteration 3 RMS(Cart)= 0.00023947 RMS(Int)= 0.00157587 Iteration 4 RMS(Cart)= 0.00010388 RMS(Int)= 0.00164812 Iteration 5 RMS(Cart)= 0.00004507 RMS(Int)= 0.00168115 Iteration 6 RMS(Cart)= 0.00001956 RMS(Int)= 0.00169578 Iteration 7 RMS(Cart)= 0.00000849 RMS(Int)= 0.00170218 Iteration 8 RMS(Cart)= 0.00000368 RMS(Int)= 0.00170497 Iteration 9 RMS(Cart)= 0.00000160 RMS(Int)= 0.00170618 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.00170671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015379 -1.101607 0.761702 2 7 0 0.163472 -0.148385 0.454572 3 7 0 1.562757 0.148384 0.810694 4 1 0 1.573023 1.101608 1.165953 5 1 0 -0.452613 0.401336 1.056747 6 1 0 1.816030 -0.401337 1.634119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017325 0.000000 3 N 2.013800 1.474074 0.000000 4 H 2.746015 2.013797 1.017325 0.000000 5 H 1.592816 1.021944 2.046031 2.146045 0.000000 6 H 2.146054 2.046036 1.021944 1.592821 2.474750 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.7311998 24.2806411 22.8682985 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9861262792 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.84D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000991 -0.000252 -0.003893 Rot= 1.000000 0.000017 -0.000000 -0.000065 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.901652665 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001859984 -0.002604254 -0.006150480 2 7 -0.002563775 0.002566552 0.006203945 3 7 -0.000713903 -0.002566434 0.006674479 4 1 0.001306397 0.002604244 -0.006291462 5 1 -0.000172839 0.000469123 -0.000276142 6 1 0.000284136 -0.000469232 -0.000160340 ------------------------------------------------------------------- Cartesian Forces: Max 0.006674479 RMS 0.003334068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007377762 RMS 0.002554910 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 222 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45171 R2 -0.00225 0.26238 R3 0.00175 0.00090 0.44374 R4 0.00619 -0.00224 0.00175 0.45171 R5 0.00175 0.00090 -0.00179 0.00175 0.44374 A1 -0.00640 0.03758 -0.00017 -0.00641 -0.00017 A2 0.00429 -0.02937 0.01188 0.00430 0.01188 A3 0.01278 0.06330 0.01285 0.01279 0.01286 A4 -0.00640 0.03758 -0.00017 -0.00641 -0.00017 A5 0.01278 0.06330 0.01285 0.01279 0.01286 A6 0.00429 -0.02938 0.01188 0.00430 0.01189 D1 -0.01270 -0.03563 -0.00430 -0.01270 -0.00430 D2 -0.00116 -0.00477 -0.00022 -0.00116 -0.00022 D3 -0.00117 -0.00477 -0.00022 -0.00117 -0.00022 D4 0.01037 0.02610 0.00386 0.01037 0.00386 A1 A2 A3 A4 A5 A1 0.16642 A2 -0.01646 0.12846 A3 -0.01128 -0.03805 0.17300 A4 0.00642 -0.01646 -0.01128 0.16642 A5 -0.01129 -0.03805 0.01300 -0.01129 0.17301 A6 -0.01646 -0.03155 -0.03805 -0.01646 -0.03806 D1 0.00108 -0.01260 -0.01979 0.00108 -0.01980 D2 0.00231 -0.00401 0.00046 0.00231 0.00046 D3 0.00232 -0.00401 0.00046 0.00232 0.00046 D4 0.00355 0.00458 0.02071 0.00356 0.02071 A6 D1 D2 D3 D4 A6 0.12845 D1 -0.01260 0.03008 D2 -0.00401 0.00157 0.00281 D3 -0.00401 0.00158 0.00051 0.00281 D4 0.00458 -0.02463 -0.00056 -0.00056 0.02580 ITU= 0 Eigenvalues --- 0.02745 0.06032 0.12381 0.16000 0.16000 Eigenvalues --- 0.19037 0.35464 0.44237 0.44553 0.44553 Eigenvalues --- 0.463491000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.29114773D-05 EMin= 2.74471129D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00570117 RMS(Int)= 0.00003479 Iteration 2 RMS(Cart)= 0.00002679 RMS(Int)= 0.00000856 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000856 Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92246 0.00026 0.00000 0.00003 0.00003 1.92249 R2 2.78560 0.00080 0.00000 0.00092 0.00092 2.78652 R3 1.93119 0.00019 0.00000 -0.00019 -0.00019 1.93100 R4 1.92247 0.00026 0.00000 0.00003 0.00003 1.92249 R5 1.93119 0.00019 0.00000 -0.00019 -0.00019 1.93100 A1 1.85729 0.00149 0.00000 0.00343 0.00342 1.86071 A2 1.79276 0.00279 0.00000 0.00648 0.00646 1.79921 A3 1.89823 0.00122 0.00000 0.00203 0.00202 1.90026 A4 1.85728 0.00149 0.00000 0.00343 0.00342 1.86070 A5 1.89824 0.00122 0.00000 0.00203 0.00202 1.90026 A6 1.79276 0.00279 0.00000 0.00648 0.00646 1.79922 D1 -2.42601 -0.00738 0.00000 0.00000 0.00000 -2.42601 D2 -0.50569 -0.00295 0.00000 0.00990 0.00991 -0.49579 D3 -0.50570 -0.00295 0.00000 0.00990 0.00991 -0.49579 D4 1.41462 0.00148 0.00000 0.01980 0.01981 1.43443 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.010338 0.001800 NO RMS Displacement 0.005705 0.001200 NO Predicted change in Energy=-1.129219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016763 -1.103515 0.763468 2 7 0 0.163016 -0.150261 0.456926 3 7 0 1.562033 0.150261 0.812980 4 1 0 1.573393 1.103516 1.168165 5 1 0 -0.455890 0.404543 1.051325 6 1 0 1.821501 -0.404544 1.630923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017340 0.000000 3 N 2.016680 1.474563 0.000000 4 H 2.750156 2.016676 1.017340 0.000000 5 H 1.596851 1.021843 2.047798 2.149466 0.000000 6 H 2.149477 2.047804 1.021843 1.596855 2.485370 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.8857702 24.2634262 22.8186169 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9688525028 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.88D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000742 -0.002141 0.002923 Rot= 1.000000 0.000141 0.000000 -0.000553 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.901663984 A.U. after 8 cycles NFock= 8 Conv=0.99D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001916418 -0.002183530 -0.005660547 2 7 -0.002100396 0.003038208 0.005611465 3 7 -0.000837742 -0.003038099 0.005932483 4 1 0.001022740 0.002183509 -0.005888042 5 1 0.000009328 0.000004557 0.000005074 6 1 -0.000010348 -0.000004645 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932483 RMS 0.003084211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006649894 RMS 0.002278574 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 222 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.13D-05 DEPred=-1.13D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 8.4853D-01 7.9642D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45169 R2 -0.00226 0.26246 R3 0.00176 0.00096 0.44377 R4 0.00617 -0.00226 0.00176 0.45169 R5 0.00176 0.00096 -0.00176 0.00176 0.44376 A1 -0.00641 0.03762 -0.00013 -0.00642 -0.00013 A2 0.00428 -0.02938 0.01190 0.00428 0.01190 A3 0.01282 0.06345 0.01291 0.01282 0.01291 A4 -0.00641 0.03762 -0.00013 -0.00642 -0.00013 A5 0.01282 0.06345 0.01291 0.01282 0.01291 A6 0.00428 -0.02938 0.01190 0.00428 0.01191 D1 -0.01274 -0.03587 -0.00440 -0.01274 -0.00440 D2 -0.00120 -0.00488 -0.00025 -0.00120 -0.00025 D3 -0.00120 -0.00488 -0.00025 -0.00120 -0.00025 D4 0.01034 0.02611 0.00390 0.01034 0.00390 A1 A2 A3 A4 A5 A1 0.16644 A2 -0.01647 0.12844 A3 -0.01119 -0.03800 0.17310 A4 0.00644 -0.01647 -0.01119 0.16644 A5 -0.01120 -0.03800 0.01310 -0.01120 0.17311 A6 -0.01646 -0.03156 -0.03800 -0.01646 -0.03801 D1 0.00094 -0.01266 -0.01999 0.00094 -0.01999 D2 0.00224 -0.00405 0.00042 0.00225 0.00042 D3 0.00225 -0.00406 0.00041 0.00225 0.00041 D4 0.00356 0.00455 0.02082 0.00356 0.02083 A6 D1 D2 D3 D4 A6 0.12843 D1 -0.01266 0.03044 D2 -0.00405 0.00168 0.00281 D3 -0.00406 0.00168 0.00051 0.00281 D4 0.00455 -0.02478 -0.00065 -0.00066 0.02577 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02721 0.05976 0.12396 0.16000 0.16000 Eigenvalues --- 0.19026 0.35505 0.44241 0.44553 0.44553 Eigenvalues --- 0.463481000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.72104248D-02 Quartic linear search produced a step of -0.00060. Iteration 1 RMS(Cart)= 0.00006627 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92249 0.00000 -0.00000 0.00001 0.00001 1.92250 R2 2.78652 0.00000 -0.00000 0.00009 0.00009 2.78661 R3 1.93100 -0.00000 0.00000 0.00000 0.00000 1.93100 R4 1.92249 0.00000 -0.00000 0.00001 0.00001 1.92250 R5 1.93100 -0.00000 0.00000 0.00000 0.00000 1.93100 A1 1.86071 0.00101 -0.00000 -0.00006 -0.00007 1.86064 A2 1.79921 0.00246 -0.00000 0.00007 0.00006 1.79928 A3 1.90026 0.00094 -0.00000 -0.00010 -0.00010 1.90015 A4 1.86070 0.00101 -0.00000 -0.00006 -0.00007 1.86064 A5 1.90026 0.00094 -0.00000 -0.00010 -0.00010 1.90016 A6 1.79922 0.00246 -0.00000 0.00007 0.00006 1.79928 D1 -2.42601 -0.00665 -0.00000 0.00000 0.00000 -2.42601 D2 -0.49579 -0.00293 -0.00001 -0.00000 -0.00001 -0.49579 D3 -0.49579 -0.00293 -0.00001 -0.00000 -0.00001 -0.49580 D4 1.43443 0.00079 -0.00001 -0.00000 -0.00001 1.43442 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000136 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-5.308788D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0173 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4746 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0218 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0173 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0218 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.6108 -DE/DX = 0.001 ! ! A2 A(1,2,5) 103.0874 -DE/DX = 0.0025 ! ! A3 A(3,2,5) 108.8767 -DE/DX = 0.0009 ! ! A4 A(2,3,4) 106.6104 -DE/DX = 0.001 ! ! A5 A(2,3,6) 108.8772 -DE/DX = 0.0009 ! ! A6 A(4,3,6) 103.0878 -DE/DX = 0.0025 ! ! D1 D(1,2,3,4) -139.0001 -DE/DX = -0.0066 ! ! D2 D(1,2,3,6) -28.4064 -DE/DX = -0.0029 ! ! D3 D(5,2,3,4) -28.4069 -DE/DX = -0.0029 ! ! D4 D(5,2,3,6) 82.1868 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00295020 RMS(Int)= 0.00296456 Iteration 2 RMS(Cart)= 0.00001275 RMS(Int)= 0.00296453 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296453 Iteration 1 RMS(Cart)= 0.00127548 RMS(Int)= 0.00128441 Iteration 2 RMS(Cart)= 0.00055237 RMS(Int)= 0.00143364 Iteration 3 RMS(Cart)= 0.00023949 RMS(Int)= 0.00157572 Iteration 4 RMS(Cart)= 0.00010388 RMS(Int)= 0.00164794 Iteration 5 RMS(Cart)= 0.00004507 RMS(Int)= 0.00168097 Iteration 6 RMS(Cart)= 0.00001956 RMS(Int)= 0.00169559 Iteration 7 RMS(Cart)= 0.00000849 RMS(Int)= 0.00170199 Iteration 8 RMS(Cart)= 0.00000368 RMS(Int)= 0.00170478 Iteration 9 RMS(Cart)= 0.00000160 RMS(Int)= 0.00170599 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.00170652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015610 -1.101022 0.768982 2 7 0 0.163826 -0.150502 0.453849 3 7 0 1.562792 0.150502 0.809891 4 1 0 1.569744 1.101024 1.172457 5 1 0 -0.453160 0.404476 1.050081 6 1 0 1.819698 -0.404477 1.628525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017346 0.000000 3 N 2.014780 1.474610 0.000000 4 H 2.743200 2.014776 1.017347 0.000000 5 H 1.592794 1.021844 2.046034 2.142964 0.000000 6 H 2.142975 2.046040 1.021844 1.592798 2.480904 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.7251728 24.2730426 22.8490016 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9788678747 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.83D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000988 -0.000277 -0.003884 Rot= 1.000000 0.000018 -0.000000 -0.000072 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.901449949 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001837084 -0.002617319 -0.006021021 2 7 -0.002541381 0.002589097 0.006081146 3 7 -0.000674850 -0.002588912 0.006555859 4 1 0.001264592 0.002617268 -0.006166729 5 1 -0.000172445 0.000467611 -0.000282806 6 1 0.000287000 -0.000467745 -0.000166450 ------------------------------------------------------------------- Cartesian Forces: Max 0.006555859 RMS 0.003282043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007256330 RMS 0.002513578 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 223 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45169 R2 -0.00226 0.26246 R3 0.00176 0.00096 0.44377 R4 0.00617 -0.00226 0.00176 0.45169 R5 0.00176 0.00096 -0.00176 0.00176 0.44376 A1 -0.00641 0.03762 -0.00013 -0.00642 -0.00013 A2 0.00428 -0.02938 0.01190 0.00428 0.01190 A3 0.01282 0.06345 0.01291 0.01282 0.01291 A4 -0.00641 0.03762 -0.00013 -0.00642 -0.00013 A5 0.01282 0.06345 0.01291 0.01282 0.01291 A6 0.00428 -0.02938 0.01190 0.00428 0.01191 D1 -0.01274 -0.03587 -0.00440 -0.01274 -0.00440 D2 -0.00120 -0.00488 -0.00025 -0.00120 -0.00025 D3 -0.00120 -0.00488 -0.00025 -0.00120 -0.00025 D4 0.01034 0.02611 0.00390 0.01034 0.00390 A1 A2 A3 A4 A5 A1 0.16644 A2 -0.01647 0.12844 A3 -0.01119 -0.03800 0.17310 A4 0.00644 -0.01647 -0.01119 0.16644 A5 -0.01120 -0.03800 0.01310 -0.01120 0.17311 A6 -0.01646 -0.03156 -0.03800 -0.01646 -0.03801 D1 0.00094 -0.01266 -0.01999 0.00094 -0.01999 D2 0.00224 -0.00405 0.00042 0.00225 0.00042 D3 0.00225 -0.00406 0.00041 0.00225 0.00041 D4 0.00356 0.00455 0.02082 0.00356 0.02083 A6 D1 D2 D3 D4 A6 0.12843 D1 -0.01266 0.03044 D2 -0.00405 0.00168 0.00281 D3 -0.00406 0.00168 0.00051 0.00281 D4 0.00455 -0.02478 -0.00065 -0.00066 0.02577 ITU= 0 Eigenvalues --- 0.02730 0.06032 0.12376 0.16000 0.16000 Eigenvalues --- 0.19029 0.35493 0.44242 0.44553 0.44553 Eigenvalues --- 0.463491000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.32189725D-05 EMin= 2.72992789D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00576548 RMS(Int)= 0.00003560 Iteration 2 RMS(Cart)= 0.00002737 RMS(Int)= 0.00000874 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000874 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92251 0.00026 0.00000 0.00003 0.00003 1.92253 R2 2.78661 0.00080 0.00000 0.00090 0.00090 2.78751 R3 1.93100 0.00019 0.00000 -0.00020 -0.00020 1.93080 R4 1.92251 0.00026 0.00000 0.00003 0.00003 1.92253 R5 1.93100 0.00019 0.00000 -0.00020 -0.00020 1.93080 A1 1.85798 0.00147 0.00000 0.00346 0.00345 1.86144 A2 1.79282 0.00275 0.00000 0.00655 0.00653 1.79935 A3 1.89766 0.00121 0.00000 0.00205 0.00204 1.89971 A4 1.85797 0.00147 0.00000 0.00346 0.00345 1.86143 A5 1.89767 0.00121 0.00000 0.00205 0.00204 1.89971 A6 1.79283 0.00275 0.00000 0.00655 0.00653 1.79936 D1 -2.40856 -0.00726 0.00000 0.00000 0.00000 -2.40856 D2 -0.48809 -0.00290 0.00000 0.01001 0.01002 -0.47808 D3 -0.48810 -0.00290 0.00000 0.01001 0.01002 -0.47808 D4 1.43236 0.00147 0.00000 0.02002 0.02003 1.45239 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.010446 0.001800 NO RMS Displacement 0.005769 0.001200 NO Predicted change in Energy=-1.144651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017029 -1.102933 0.770778 2 7 0 0.163370 -0.152378 0.456255 3 7 0 1.562043 0.152377 0.812222 4 1 0 1.570130 1.102934 1.174713 5 1 0 -0.456450 0.407677 1.044564 6 1 0 1.825225 -0.407678 1.625253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017360 0.000000 3 N 2.017669 1.475085 0.000000 4 H 2.747378 2.017663 1.017361 0.000000 5 H 1.596870 1.021737 2.047798 2.146474 0.000000 6 H 2.146487 2.047803 1.021737 1.596874 2.491595 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.8824800 24.2562652 22.7993715 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9617779632 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.86D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000758 -0.002141 0.002984 Rot= 1.000000 0.000141 0.000000 -0.000553 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.901461425 A.U. after 8 cycles NFock= 8 Conv=0.95D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001890143 -0.002189188 -0.005526395 2 7 -0.002077018 0.003047465 0.005476702 3 7 -0.000793864 -0.003047312 0.005802899 4 1 0.000981671 0.002189168 -0.005757571 5 1 0.000009265 0.000004783 0.000004951 6 1 -0.000010198 -0.000004916 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.005802899 RMS 0.003027628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006518304 RMS 0.002233396 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 223 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.15D-05 DEPred=-1.14D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 8.4853D-01 8.0524D-02 Trust test= 1.00D+00 RLast= 2.68D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45167 R2 -0.00228 0.26257 R3 0.00177 0.00103 0.44379 R4 0.00615 -0.00227 0.00177 0.45167 R5 0.00177 0.00103 -0.00174 0.00177 0.44379 A1 -0.00643 0.03767 -0.00010 -0.00643 -0.00009 A2 0.00425 -0.02937 0.01191 0.00426 0.01192 A3 0.01285 0.06361 0.01296 0.01285 0.01296 A4 -0.00643 0.03768 -0.00009 -0.00643 -0.00009 A5 0.01285 0.06361 0.01296 0.01285 0.01296 A6 0.00426 -0.02937 0.01192 0.00426 0.01192 D1 -0.01277 -0.03612 -0.00450 -0.01277 -0.00450 D2 -0.00123 -0.00499 -0.00028 -0.00123 -0.00028 D3 -0.00123 -0.00499 -0.00027 -0.00123 -0.00028 D4 0.01031 0.02614 0.00394 0.01031 0.00394 A1 A2 A3 A4 A5 A1 0.16646 A2 -0.01647 0.12842 A3 -0.01110 -0.03794 0.17320 A4 0.00646 -0.01647 -0.01110 0.16646 A5 -0.01111 -0.03795 0.01320 -0.01111 0.17320 A6 -0.01646 -0.03158 -0.03795 -0.01647 -0.03796 D1 0.00080 -0.01273 -0.02019 0.00080 -0.02019 D2 0.00218 -0.00410 0.00038 0.00218 0.00038 D3 0.00219 -0.00410 0.00037 0.00219 0.00037 D4 0.00356 0.00452 0.02093 0.00356 0.02094 A6 D1 D2 D3 D4 A6 0.12841 D1 -0.01273 0.03080 D2 -0.00410 0.00179 0.00282 D3 -0.00410 0.00179 0.00052 0.00282 D4 0.00453 -0.02493 -0.00075 -0.00075 0.02573 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02705 0.05974 0.12392 0.16000 0.16000 Eigenvalues --- 0.19018 0.35537 0.44246 0.44553 0.44553 Eigenvalues --- 0.463481000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.70533379D-02 Quartic linear search produced a step of -0.00023. Iteration 1 RMS(Cart)= 0.00006502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92253 0.00000 -0.00000 0.00001 0.00001 1.92254 R2 2.78751 0.00000 -0.00000 0.00009 0.00009 2.78759 R3 1.93080 -0.00000 0.00000 0.00000 0.00000 1.93080 R4 1.92253 0.00000 -0.00000 0.00001 0.00001 1.92254 R5 1.93080 -0.00000 0.00000 0.00000 0.00000 1.93080 A1 1.86144 0.00099 -0.00000 -0.00006 -0.00006 1.86137 A2 1.79935 0.00241 -0.00000 0.00007 0.00007 1.79941 A3 1.89971 0.00092 -0.00000 -0.00010 -0.00010 1.89960 A4 1.86143 0.00099 -0.00000 -0.00006 -0.00006 1.86136 A5 1.89971 0.00092 -0.00000 -0.00010 -0.00010 1.89961 A6 1.79936 0.00241 -0.00000 0.00007 0.00007 1.79942 D1 -2.40856 -0.00652 -0.00000 0.00000 0.00000 -2.40855 D2 -0.47808 -0.00287 -0.00000 0.00000 -0.00000 -0.47808 D3 -0.47808 -0.00287 -0.00000 0.00000 -0.00000 -0.47809 D4 1.45239 0.00077 -0.00000 0.00000 -0.00000 1.45239 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000130 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-5.401390D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0174 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4751 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0217 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0174 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0217 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.6524 -DE/DX = 0.001 ! ! A2 A(1,2,5) 103.0951 -DE/DX = 0.0024 ! ! A3 A(3,2,5) 108.8452 -DE/DX = 0.0009 ! ! A4 A(2,3,4) 106.6519 -DE/DX = 0.001 ! ! A5 A(2,3,6) 108.8456 -DE/DX = 0.0009 ! ! A6 A(4,3,6) 103.0955 -DE/DX = 0.0024 ! ! D1 D(1,2,3,4) -138.0001 -DE/DX = -0.0065 ! ! D2 D(1,2,3,6) -27.3918 -DE/DX = -0.0029 ! ! D3 D(5,2,3,4) -27.3922 -DE/DX = -0.0029 ! ! D4 D(5,2,3,6) 83.2161 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00295104 RMS(Int)= 0.00296440 Iteration 2 RMS(Cart)= 0.00001277 RMS(Int)= 0.00296438 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296438 Iteration 1 RMS(Cart)= 0.00127570 RMS(Int)= 0.00128421 Iteration 2 RMS(Cart)= 0.00055240 RMS(Int)= 0.00143340 Iteration 3 RMS(Cart)= 0.00023948 RMS(Int)= 0.00157544 Iteration 4 RMS(Cart)= 0.00010387 RMS(Int)= 0.00164764 Iteration 5 RMS(Cart)= 0.00004506 RMS(Int)= 0.00168065 Iteration 6 RMS(Cart)= 0.00001955 RMS(Int)= 0.00169526 Iteration 7 RMS(Cart)= 0.00000848 RMS(Int)= 0.00170166 Iteration 8 RMS(Cart)= 0.00000368 RMS(Int)= 0.00170444 Iteration 9 RMS(Cart)= 0.00000160 RMS(Int)= 0.00170565 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.00170618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015867 -1.100390 0.776281 2 7 0 0.164183 -0.152641 0.453188 3 7 0 1.562794 0.152640 0.809139 4 1 0 1.566479 1.100391 1.178990 5 1 0 -0.453736 0.407596 1.043322 6 1 0 1.823435 -0.407596 1.622865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017367 0.000000 3 N 2.015771 1.475131 0.000000 4 H 2.740334 2.015766 1.017367 0.000000 5 H 1.592816 1.021738 2.046030 2.140009 0.000000 6 H 2.140023 2.046036 1.021738 1.592821 2.487151 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.7221200 24.2656777 22.8299423 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9718085265 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.81D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000986 -0.000302 -0.003874 Rot= 1.000000 0.000020 -0.000000 -0.000078 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.901251465 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001811004 -0.002624687 -0.005882951 2 7 -0.002515314 0.002604222 0.005949803 3 7 -0.000634941 -0.002603965 0.006427985 4 1 0.001221462 0.002624594 -0.006032886 5 1 -0.000172041 0.000465952 -0.000289417 6 1 0.000289830 -0.000466117 -0.000172535 ------------------------------------------------------------------- Cartesian Forces: Max 0.006427985 RMS 0.003225137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007124530 RMS 0.002468687 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 224 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45167 R2 -0.00228 0.26257 R3 0.00177 0.00103 0.44379 R4 0.00615 -0.00227 0.00177 0.45167 R5 0.00177 0.00103 -0.00174 0.00177 0.44379 A1 -0.00643 0.03767 -0.00010 -0.00643 -0.00009 A2 0.00425 -0.02937 0.01191 0.00426 0.01192 A3 0.01285 0.06361 0.01296 0.01285 0.01296 A4 -0.00643 0.03768 -0.00009 -0.00643 -0.00009 A5 0.01285 0.06361 0.01296 0.01285 0.01296 A6 0.00426 -0.02937 0.01192 0.00426 0.01192 D1 -0.01277 -0.03612 -0.00450 -0.01277 -0.00450 D2 -0.00123 -0.00499 -0.00028 -0.00123 -0.00028 D3 -0.00123 -0.00499 -0.00027 -0.00123 -0.00028 D4 0.01031 0.02614 0.00394 0.01031 0.00394 A1 A2 A3 A4 A5 A1 0.16646 A2 -0.01647 0.12842 A3 -0.01110 -0.03794 0.17320 A4 0.00646 -0.01647 -0.01110 0.16646 A5 -0.01111 -0.03795 0.01320 -0.01111 0.17320 A6 -0.01646 -0.03158 -0.03795 -0.01647 -0.03796 D1 0.00080 -0.01273 -0.02019 0.00080 -0.02019 D2 0.00218 -0.00410 0.00038 0.00218 0.00038 D3 0.00219 -0.00410 0.00037 0.00219 0.00037 D4 0.00356 0.00452 0.02093 0.00356 0.02094 A6 D1 D2 D3 D4 A6 0.12841 D1 -0.01273 0.03080 D2 -0.00410 0.00179 0.00282 D3 -0.00410 0.00179 0.00052 0.00282 D4 0.00453 -0.02493 -0.00075 -0.00075 0.02573 ITU= 0 Eigenvalues --- 0.02714 0.06030 0.12373 0.16000 0.16000 Eigenvalues --- 0.19022 0.35525 0.44247 0.44553 0.44553 Eigenvalues --- 0.463491000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.35264792D-05 EMin= 2.71423749D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00583070 RMS(Int)= 0.00003644 Iteration 2 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000893 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000893 Iteration 1 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92254 0.00026 0.00000 0.00002 0.00002 1.92257 R2 2.78759 0.00079 0.00000 0.00087 0.00087 2.78846 R3 1.93080 0.00019 0.00000 -0.00021 -0.00021 1.93059 R4 1.92255 0.00026 0.00000 0.00002 0.00002 1.92257 R5 1.93080 0.00019 0.00000 -0.00021 -0.00021 1.93059 A1 1.85871 0.00145 0.00000 0.00350 0.00349 1.86220 A2 1.79296 0.00270 0.00000 0.00663 0.00661 1.79957 A3 1.89711 0.00119 0.00000 0.00207 0.00206 1.89917 A4 1.85870 0.00145 0.00000 0.00350 0.00349 1.86219 A5 1.89712 0.00119 0.00000 0.00207 0.00206 1.89918 A6 1.79297 0.00270 0.00000 0.00663 0.00661 1.79957 D1 -2.39110 -0.00712 0.00000 0.00000 0.00000 -2.39110 D2 -0.47038 -0.00284 0.00000 0.01012 0.01013 -0.46025 D3 -0.47039 -0.00284 0.00000 0.01012 0.01013 -0.46026 D4 1.45033 0.00145 0.00000 0.02025 0.02026 1.47059 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.010606 0.001800 NO RMS Displacement 0.005835 0.001200 NO Predicted change in Energy=-1.160117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017321 -1.102303 0.778107 2 7 0 0.163727 -0.154515 0.455647 3 7 0 1.562020 0.154514 0.811517 4 1 0 1.566882 1.102304 1.181290 5 1 0 -0.457039 0.410791 1.037710 6 1 0 1.829020 -0.410791 1.619514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017379 0.000000 3 N 2.018669 1.475589 0.000000 4 H 2.744549 2.018662 1.017380 0.000000 5 H 1.596934 1.021625 2.047788 2.143609 0.000000 6 H 2.143626 2.047795 1.021625 1.596938 2.497910 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.8821796 24.2493656 22.7803912 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9549177439 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.84D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000774 -0.002141 0.003047 Rot= 1.000000 0.000141 0.000000 -0.000553 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.901263097 A.U. after 8 cycles NFock= 8 Conv=0.92D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001860513 -0.002189013 -0.005383733 2 7 -0.002049849 0.003048714 0.005333534 3 7 -0.000749295 -0.003048510 0.005664127 4 1 0.000939475 0.002188994 -0.005617994 5 1 0.000009186 0.000005002 0.000004817 6 1 -0.000010029 -0.000005186 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.005664127 RMS 0.002966054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006376296 RMS 0.002184614 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 224 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.16D-05 DEPred=-1.16D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 8.4853D-01 8.1422D-02 Trust test= 1.00D+00 RLast= 2.71D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45165 R2 -0.00229 0.26271 R3 0.00178 0.00110 0.44382 R4 0.00613 -0.00228 0.00178 0.45165 R5 0.00178 0.00110 -0.00171 0.00178 0.44381 A1 -0.00644 0.03773 -0.00006 -0.00645 -0.00006 A2 0.00423 -0.02937 0.01193 0.00424 0.01193 A3 0.01288 0.06377 0.01301 0.01288 0.01302 A4 -0.00644 0.03773 -0.00006 -0.00645 -0.00006 A5 0.01288 0.06377 0.01301 0.01289 0.01302 A6 0.00423 -0.02937 0.01194 0.00424 0.01194 D1 -0.01281 -0.03638 -0.00459 -0.01281 -0.00459 D2 -0.00127 -0.00510 -0.00031 -0.00127 -0.00031 D3 -0.00127 -0.00510 -0.00030 -0.00127 -0.00030 D4 0.01027 0.02618 0.00398 0.01027 0.00398 A1 A2 A3 A4 A5 A1 0.16648 A2 -0.01648 0.12840 A3 -0.01101 -0.03789 0.17330 A4 0.00648 -0.01648 -0.01101 0.16648 A5 -0.01101 -0.03790 0.01330 -0.01102 0.17331 A6 -0.01647 -0.03161 -0.03790 -0.01647 -0.03790 D1 0.00067 -0.01279 -0.02039 0.00067 -0.02039 D2 0.00211 -0.00415 0.00033 0.00211 0.00033 D3 0.00212 -0.00415 0.00033 0.00212 0.00033 D4 0.00356 0.00449 0.02105 0.00356 0.02105 A6 D1 D2 D3 D4 A6 0.12839 D1 -0.01279 0.03117 D2 -0.00415 0.00189 0.00282 D3 -0.00415 0.00190 0.00052 0.00282 D4 0.00449 -0.02508 -0.00085 -0.00085 0.02569 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02689 0.05972 0.12389 0.16000 0.16000 Eigenvalues --- 0.19010 0.35571 0.44251 0.44553 0.44553 Eigenvalues --- 0.463481000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.68874223D-02 Quartic linear search produced a step of 0.00016. Iteration 1 RMS(Cart)= 0.00006373 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92257 0.00000 0.00000 0.00001 0.00001 1.92257 R2 2.78846 0.00000 0.00000 0.00008 0.00008 2.78854 R3 1.93059 -0.00000 -0.00000 0.00000 0.00000 1.93059 R4 1.92257 0.00000 0.00000 0.00001 0.00001 1.92258 R5 1.93059 -0.00000 -0.00000 0.00000 0.00000 1.93059 A1 1.86220 0.00097 0.00000 -0.00006 -0.00006 1.86214 A2 1.79957 0.00236 0.00000 0.00007 0.00007 1.79963 A3 1.89917 0.00090 0.00000 -0.00010 -0.00010 1.89907 A4 1.86219 0.00097 0.00000 -0.00006 -0.00006 1.86213 A5 1.89918 0.00090 0.00000 -0.00010 -0.00010 1.89908 A6 1.79957 0.00236 0.00000 0.00007 0.00007 1.79964 D1 -2.39110 -0.00638 0.00000 0.00000 0.00000 -2.39110 D2 -0.46025 -0.00281 0.00000 0.00000 0.00000 -0.46025 D3 -0.46026 -0.00281 0.00000 0.00000 0.00000 -0.46025 D4 1.47059 0.00076 0.00000 0.00000 0.00001 1.47060 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-5.482953D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0174 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4756 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0216 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0174 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0216 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.6962 -DE/DX = 0.001 ! ! A2 A(1,2,5) 103.1075 -DE/DX = 0.0024 ! ! A3 A(3,2,5) 108.8146 -DE/DX = 0.0009 ! ! A4 A(2,3,4) 106.6956 -DE/DX = 0.001 ! ! A5 A(2,3,6) 108.8151 -DE/DX = 0.0009 ! ! A6 A(4,3,6) 103.1079 -DE/DX = 0.0024 ! ! D1 D(1,2,3,4) -137.0001 -DE/DX = -0.0064 ! ! D2 D(1,2,3,6) -26.3705 -DE/DX = -0.0028 ! ! D3 D(5,2,3,4) -26.3709 -DE/DX = -0.0028 ! ! D4 D(5,2,3,6) 84.2587 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00295190 RMS(Int)= 0.00296418 Iteration 2 RMS(Cart)= 0.00001279 RMS(Int)= 0.00296416 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296416 Iteration 1 RMS(Cart)= 0.00127587 RMS(Int)= 0.00128392 Iteration 2 RMS(Cart)= 0.00055239 RMS(Int)= 0.00143307 Iteration 3 RMS(Cart)= 0.00023944 RMS(Int)= 0.00157505 Iteration 4 RMS(Cart)= 0.00010384 RMS(Int)= 0.00164721 Iteration 5 RMS(Cart)= 0.00004504 RMS(Int)= 0.00168019 Iteration 6 RMS(Cart)= 0.00001954 RMS(Int)= 0.00169479 Iteration 7 RMS(Cart)= 0.00000848 RMS(Int)= 0.00170118 Iteration 8 RMS(Cart)= 0.00000368 RMS(Int)= 0.00170396 Iteration 9 RMS(Cart)= 0.00000160 RMS(Int)= 0.00170517 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.00170569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016150 -1.099710 0.783598 2 7 0 0.164545 -0.154799 0.452589 3 7 0 1.562763 0.154798 0.808440 4 1 0 1.563229 1.099711 1.185552 5 1 0 -0.454341 0.410695 1.036470 6 1 0 1.827242 -0.410695 1.617136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017386 0.000000 3 N 2.016773 1.475633 0.000000 4 H 2.737418 2.016766 1.017386 0.000000 5 H 1.592884 1.021626 2.046018 2.137184 0.000000 6 H 2.137200 2.046024 1.021626 1.592888 2.493486 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.7220393 24.2585816 22.8111465 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9649643070 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.80D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000984 -0.000327 -0.003865 Rot= 1.000000 0.000022 -0.000000 -0.000085 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.901057541 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001781642 -0.002626085 -0.005736301 2 7 -0.002485430 0.002611544 0.005809950 3 7 -0.000594322 -0.002611215 0.006290826 4 1 0.001177115 0.002625954 -0.005889918 5 1 -0.000171623 0.000464146 -0.000295972 6 1 0.000292618 -0.000464345 -0.000178586 ------------------------------------------------------------------- Cartesian Forces: Max 0.006290826 RMS 0.003163269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006982230 RMS 0.002420197 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 225 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45165 R2 -0.00229 0.26271 R3 0.00178 0.00110 0.44382 R4 0.00613 -0.00228 0.00178 0.45165 R5 0.00178 0.00110 -0.00171 0.00178 0.44381 A1 -0.00644 0.03773 -0.00006 -0.00645 -0.00006 A2 0.00423 -0.02937 0.01193 0.00424 0.01193 A3 0.01288 0.06377 0.01301 0.01288 0.01302 A4 -0.00644 0.03773 -0.00006 -0.00645 -0.00006 A5 0.01288 0.06377 0.01301 0.01289 0.01302 A6 0.00423 -0.02937 0.01194 0.00424 0.01194 D1 -0.01281 -0.03638 -0.00459 -0.01281 -0.00459 D2 -0.00127 -0.00510 -0.00031 -0.00127 -0.00031 D3 -0.00127 -0.00510 -0.00030 -0.00127 -0.00030 D4 0.01027 0.02618 0.00398 0.01027 0.00398 A1 A2 A3 A4 A5 A1 0.16648 A2 -0.01648 0.12840 A3 -0.01101 -0.03789 0.17330 A4 0.00648 -0.01648 -0.01101 0.16648 A5 -0.01101 -0.03790 0.01330 -0.01102 0.17331 A6 -0.01647 -0.03161 -0.03790 -0.01647 -0.03790 D1 0.00067 -0.01279 -0.02039 0.00067 -0.02039 D2 0.00211 -0.00415 0.00033 0.00211 0.00033 D3 0.00212 -0.00415 0.00033 0.00212 0.00033 D4 0.00356 0.00449 0.02105 0.00356 0.02105 A6 D1 D2 D3 D4 A6 0.12839 D1 -0.01279 0.03117 D2 -0.00415 0.00189 0.00282 D3 -0.00415 0.00190 0.00052 0.00282 D4 0.00449 -0.02508 -0.00085 -0.00085 0.02569 ITU= 0 Eigenvalues --- 0.02698 0.06028 0.12370 0.16000 0.16000 Eigenvalues --- 0.19014 0.35559 0.44252 0.44553 0.44553 Eigenvalues --- 0.463491000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.38333711D-05 EMin= 2.69766150D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00589674 RMS(Int)= 0.00003730 Iteration 2 RMS(Cart)= 0.00002858 RMS(Int)= 0.00000912 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000912 Iteration 1 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92258 0.00026 0.00000 0.00002 0.00002 1.92260 R2 2.78854 0.00079 0.00000 0.00083 0.00083 2.78938 R3 1.93059 0.00019 0.00000 -0.00022 -0.00022 1.93037 R4 1.92258 0.00026 0.00000 0.00002 0.00002 1.92260 R5 1.93059 0.00019 0.00000 -0.00022 -0.00022 1.93037 A1 1.85948 0.00143 0.00000 0.00353 0.00352 1.86300 A2 1.79318 0.00265 0.00000 0.00671 0.00668 1.79986 A3 1.89658 0.00117 0.00000 0.00209 0.00208 1.89865 A4 1.85947 0.00143 0.00000 0.00353 0.00352 1.86299 A5 1.89659 0.00117 0.00000 0.00209 0.00208 1.89866 A6 1.79319 0.00265 0.00000 0.00671 0.00668 1.79987 D1 -2.37365 -0.00698 0.00000 0.00000 0.00000 -2.37365 D2 -0.45255 -0.00277 0.00000 0.01024 0.01024 -0.44231 D3 -0.45256 -0.00277 0.00000 0.01024 0.01025 -0.44231 D4 1.46854 0.00144 0.00000 0.02048 0.02049 1.48903 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.010791 0.001800 NO RMS Displacement 0.005901 0.001200 NO Predicted change in Energy=-1.175590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017641 -1.101625 0.785455 2 7 0 0.164090 -0.156672 0.455103 3 7 0 1.561962 0.156670 0.810866 4 1 0 1.563649 1.101626 1.187897 5 1 0 -0.457654 0.413883 1.030760 6 1 0 1.832883 -0.413882 1.613705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017397 0.000000 3 N 2.019678 1.476075 0.000000 4 H 2.741670 2.019670 1.017397 0.000000 5 H 1.597044 1.021508 2.047770 2.140876 0.000000 6 H 2.140894 2.047776 1.021508 1.597049 2.504312 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.8848648 24.2427634 22.7617033 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9482883530 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.83D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000790 -0.002140 0.003112 Rot= 1.000000 0.000141 -0.000000 -0.000553 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.901069330 A.U. after 8 cycles NFock= 8 Conv=0.92D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001827424 -0.002182741 -0.005232612 2 7 -0.002018742 0.003041574 0.005182026 3 7 -0.000704195 -0.003041318 0.005516160 4 1 0.000896267 0.002182721 -0.005469317 5 1 0.000009088 0.000005216 0.000004670 6 1 -0.000009841 -0.000005452 -0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.005516160 RMS 0.002899413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006223757 RMS 0.002132192 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 225 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.18D-05 DEPred=-1.18D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 8.4853D-01 8.2337D-02 Trust test= 1.00D+00 RLast= 2.74D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45163 R2 -0.00229 0.26287 R3 0.00179 0.00117 0.44384 R4 0.00611 -0.00229 0.00179 0.45163 R5 0.00179 0.00116 -0.00169 0.00178 0.44384 A1 -0.00646 0.03780 -0.00002 -0.00646 -0.00003 A2 0.00421 -0.02937 0.01194 0.00421 0.01195 A3 0.01291 0.06394 0.01306 0.01292 0.01307 A4 -0.00645 0.03780 -0.00002 -0.00646 -0.00002 A5 0.01292 0.06394 0.01306 0.01292 0.01307 A6 0.00421 -0.02937 0.01195 0.00421 0.01195 D1 -0.01284 -0.03665 -0.00469 -0.01284 -0.00468 D2 -0.00130 -0.00521 -0.00033 -0.00130 -0.00033 D3 -0.00130 -0.00521 -0.00033 -0.00130 -0.00033 D4 0.01024 0.02623 0.00402 0.01024 0.00402 A1 A2 A3 A4 A5 A1 0.16650 A2 -0.01649 0.12837 A3 -0.01092 -0.03784 0.17340 A4 0.00650 -0.01650 -0.01092 0.16650 A5 -0.01092 -0.03785 0.01340 -0.01092 0.17341 A6 -0.01648 -0.03163 -0.03785 -0.01649 -0.03785 D1 0.00053 -0.01284 -0.02059 0.00053 -0.02060 D2 0.00204 -0.00420 0.00029 0.00204 0.00029 D3 0.00205 -0.00420 0.00028 0.00205 0.00028 D4 0.00356 0.00445 0.02116 0.00356 0.02117 A6 D1 D2 D3 D4 A6 0.12836 D1 -0.01285 0.03155 D2 -0.00420 0.00201 0.00283 D3 -0.00420 0.00201 0.00053 0.00283 D4 0.00446 -0.02523 -0.00094 -0.00094 0.02565 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02671 0.05969 0.12387 0.16000 0.16000 Eigenvalues --- 0.19003 0.35608 0.44255 0.44553 0.44553 Eigenvalues --- 0.463481000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.67129029D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00006241 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92260 0.00000 0.00000 0.00001 0.00001 1.92261 R2 2.78938 0.00000 0.00000 0.00008 0.00008 2.78946 R3 1.93037 -0.00000 -0.00000 0.00000 0.00000 1.93037 R4 1.92260 0.00000 0.00000 0.00001 0.00001 1.92261 R5 1.93037 -0.00000 -0.00000 0.00000 0.00000 1.93037 A1 1.86300 0.00094 0.00000 -0.00006 -0.00006 1.86294 A2 1.79986 0.00230 0.00000 0.00007 0.00007 1.79993 A3 1.89865 0.00088 0.00000 -0.00010 -0.00010 1.89856 A4 1.86299 0.00094 0.00000 -0.00006 -0.00006 1.86293 A5 1.89866 0.00088 0.00000 -0.00010 -0.00010 1.89857 A6 1.79987 0.00230 0.00000 0.00007 0.00007 1.79994 D1 -2.37365 -0.00622 0.00000 0.00000 0.00000 -2.37365 D2 -0.44231 -0.00274 0.00001 0.00000 0.00001 -0.44230 D3 -0.44231 -0.00274 0.00001 0.00000 0.00001 -0.44230 D4 1.48903 0.00074 0.00001 0.00001 0.00002 1.48905 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000118 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-5.551803D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0174 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4761 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0215 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0174 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0215 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.7422 -DE/DX = 0.0009 ! ! A2 A(1,2,5) 103.1246 -DE/DX = 0.0023 ! ! A3 A(3,2,5) 108.7849 -DE/DX = 0.0009 ! ! A4 A(2,3,4) 106.7415 -DE/DX = 0.0009 ! ! A5 A(2,3,6) 108.7854 -DE/DX = 0.0009 ! ! A6 A(4,3,6) 103.1249 -DE/DX = 0.0023 ! ! D1 D(1,2,3,4) -136.0001 -DE/DX = -0.0062 ! ! D2 D(1,2,3,6) -25.3424 -DE/DX = -0.0027 ! ! D3 D(5,2,3,4) -25.3427 -DE/DX = -0.0027 ! ! D4 D(5,2,3,6) 85.315 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00295277 RMS(Int)= 0.00296389 Iteration 2 RMS(Cart)= 0.00001281 RMS(Int)= 0.00296387 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296387 Iteration 1 RMS(Cart)= 0.00127598 RMS(Int)= 0.00128353 Iteration 2 RMS(Cart)= 0.00055233 RMS(Int)= 0.00143264 Iteration 3 RMS(Cart)= 0.00023936 RMS(Int)= 0.00157454 Iteration 4 RMS(Cart)= 0.00010378 RMS(Int)= 0.00164664 Iteration 5 RMS(Cart)= 0.00004501 RMS(Int)= 0.00167959 Iteration 6 RMS(Cart)= 0.00001952 RMS(Int)= 0.00169417 Iteration 7 RMS(Cart)= 0.00000847 RMS(Int)= 0.00170055 Iteration 8 RMS(Cart)= 0.00000367 RMS(Int)= 0.00170333 Iteration 9 RMS(Cart)= 0.00000159 RMS(Int)= 0.00170453 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.00170506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016461 -1.098983 0.790933 2 7 0 0.164912 -0.156977 0.452055 3 7 0 1.562697 0.156975 0.807795 4 1 0 1.559994 1.098983 1.192144 5 1 0 -0.454972 0.413772 1.029523 6 1 0 1.831119 -0.413771 1.611336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017403 0.000000 3 N 2.017785 1.476117 0.000000 4 H 2.734453 2.017777 1.017404 0.000000 5 H 1.592999 1.021509 2.045996 2.134490 0.000000 6 H 2.134509 2.046002 1.021509 1.593003 2.499909 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.7249272 24.2517906 22.7926417 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9583518167 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.78D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000981 -0.000352 -0.003854 Rot= 1.000000 0.000023 -0.000000 -0.000091 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900868509 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001748895 -0.002621248 -0.005581125 2 7 -0.002451585 0.002610684 0.005661648 3 7 -0.000553148 -0.002610290 0.006144369 4 1 0.001131671 0.002621088 -0.005737836 5 1 -0.000171190 0.000462194 -0.000302466 6 1 0.000295357 -0.000462427 -0.000184590 ------------------------------------------------------------------- Cartesian Forces: Max 0.006144369 RMS 0.003096366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006829317 RMS 0.002368077 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 226 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45163 R2 -0.00229 0.26287 R3 0.00179 0.00117 0.44384 R4 0.00611 -0.00229 0.00179 0.45163 R5 0.00179 0.00116 -0.00169 0.00178 0.44384 A1 -0.00646 0.03780 -0.00002 -0.00646 -0.00003 A2 0.00421 -0.02937 0.01194 0.00421 0.01195 A3 0.01291 0.06394 0.01306 0.01292 0.01307 A4 -0.00645 0.03780 -0.00002 -0.00646 -0.00002 A5 0.01292 0.06394 0.01306 0.01292 0.01307 A6 0.00421 -0.02937 0.01195 0.00421 0.01195 D1 -0.01284 -0.03665 -0.00469 -0.01284 -0.00468 D2 -0.00130 -0.00521 -0.00033 -0.00130 -0.00033 D3 -0.00130 -0.00521 -0.00033 -0.00130 -0.00033 D4 0.01024 0.02623 0.00402 0.01024 0.00402 A1 A2 A3 A4 A5 A1 0.16650 A2 -0.01649 0.12837 A3 -0.01092 -0.03784 0.17340 A4 0.00650 -0.01650 -0.01092 0.16650 A5 -0.01092 -0.03785 0.01340 -0.01092 0.17341 A6 -0.01648 -0.03163 -0.03785 -0.01649 -0.03785 D1 0.00053 -0.01284 -0.02059 0.00053 -0.02060 D2 0.00204 -0.00420 0.00029 0.00204 0.00029 D3 0.00205 -0.00420 0.00028 0.00205 0.00028 D4 0.00356 0.00445 0.02116 0.00356 0.02117 A6 D1 D2 D3 D4 A6 0.12836 D1 -0.01285 0.03155 D2 -0.00420 0.00201 0.00283 D3 -0.00420 0.00201 0.00053 0.00283 D4 0.00446 -0.02523 -0.00094 -0.00094 0.02565 ITU= 0 Eigenvalues --- 0.02680 0.06026 0.12367 0.16000 0.16000 Eigenvalues --- 0.19007 0.35596 0.44257 0.44553 0.44553 Eigenvalues --- 0.463491000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.41389807D-05 EMin= 2.68022232D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00596356 RMS(Int)= 0.00003819 Iteration 2 RMS(Cart)= 0.00002922 RMS(Int)= 0.00000932 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000932 Iteration 1 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92261 0.00026 0.00000 0.00002 0.00002 1.92263 R2 2.78946 0.00078 0.00000 0.00080 0.00080 2.79026 R3 1.93037 0.00019 0.00000 -0.00023 -0.00023 1.93014 R4 1.92261 0.00026 0.00000 0.00002 0.00002 1.92263 R5 1.93037 0.00019 0.00000 -0.00023 -0.00023 1.93014 A1 1.86029 0.00141 0.00000 0.00357 0.00356 1.86384 A2 1.79348 0.00259 0.00000 0.00678 0.00676 1.80024 A3 1.89606 0.00115 0.00000 0.00211 0.00210 1.89815 A4 1.86028 0.00141 0.00000 0.00356 0.00355 1.86383 A5 1.89607 0.00115 0.00000 0.00211 0.00210 1.89816 A6 1.79349 0.00259 0.00000 0.00678 0.00676 1.80025 D1 -2.35620 -0.00683 0.00000 0.00000 0.00000 -2.35620 D2 -0.43460 -0.00270 0.00000 0.01035 0.01036 -0.42424 D3 -0.43461 -0.00270 0.00000 0.01036 0.01036 -0.42425 D4 1.48698 0.00143 0.00000 0.02071 0.02072 1.50770 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.010978 0.001800 NO RMS Displacement 0.005967 0.001200 NO Predicted change in Energy=-1.191038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017989 -1.100900 0.792823 2 7 0 0.164457 -0.158847 0.454624 3 7 0 1.561869 0.158845 0.810269 4 1 0 1.560431 1.100900 1.194534 5 1 0 -0.458295 0.416952 1.023714 6 1 0 1.836816 -0.416950 1.607823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017413 0.000000 3 N 2.020696 1.476540 0.000000 4 H 2.738741 2.020686 1.017413 0.000000 5 H 1.597202 1.021385 2.047740 2.138275 0.000000 6 H 2.138296 2.047747 1.021385 1.597206 2.510799 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.8905299 24.2364947 22.7433367 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9419068126 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.82D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000807 -0.002138 0.003177 Rot= 1.000000 0.000141 -0.000000 -0.000552 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900880455 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001790778 -0.002170117 -0.005073106 2 7 -0.001983552 0.003025670 0.005022269 3 7 -0.000658734 -0.003025367 0.005359013 4 1 0.000852174 0.002170095 -0.005311571 5 1 0.000008971 0.000005430 0.000004501 6 1 -0.000009637 -0.000005711 -0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.005359013 RMS 0.002827635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006060594 RMS 0.002076100 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 226 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-05 DEPred=-1.19D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 8.4853D-01 8.3267D-02 Trust test= 1.00D+00 RLast= 2.78D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45161 R2 -0.00229 0.26306 R3 0.00180 0.00124 0.44386 R4 0.00609 -0.00229 0.00179 0.45161 R5 0.00179 0.00123 -0.00166 0.00179 0.44386 A1 -0.00647 0.03787 0.00001 -0.00648 0.00001 A2 0.00418 -0.02936 0.01196 0.00419 0.01196 A3 0.01295 0.06411 0.01312 0.01295 0.01312 A4 -0.00647 0.03787 0.00001 -0.00648 0.00001 A5 0.01295 0.06411 0.01312 0.01295 0.01312 A6 0.00418 -0.02936 0.01196 0.00419 0.01197 D1 -0.01287 -0.03694 -0.00478 -0.01287 -0.00478 D2 -0.00133 -0.00532 -0.00036 -0.00134 -0.00036 D3 -0.00134 -0.00532 -0.00036 -0.00134 -0.00036 D4 0.01020 0.02629 0.00406 0.01020 0.00406 A1 A2 A3 A4 A5 A1 0.16652 A2 -0.01651 0.12834 A3 -0.01083 -0.03780 0.17350 A4 0.00652 -0.01651 -0.01083 0.16652 A5 -0.01083 -0.03780 0.01351 -0.01083 0.17351 A6 -0.01650 -0.03167 -0.03780 -0.01650 -0.03780 D1 0.00039 -0.01290 -0.02080 0.00039 -0.02081 D2 0.00197 -0.00424 0.00024 0.00197 0.00024 D3 0.00198 -0.00424 0.00024 0.00198 0.00024 D4 0.00356 0.00441 0.02128 0.00356 0.02128 A6 D1 D2 D3 D4 A6 0.12833 D1 -0.01290 0.03193 D2 -0.00424 0.00212 0.00284 D3 -0.00424 0.00212 0.00054 0.00284 D4 0.00442 -0.02539 -0.00104 -0.00104 0.02561 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02653 0.05966 0.12385 0.16000 0.16000 Eigenvalues --- 0.18996 0.35647 0.44260 0.44553 0.44553 Eigenvalues --- 0.463481000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.65300207D-02 Quartic linear search produced a step of 0.00096. Iteration 1 RMS(Cart)= 0.00006107 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92263 0.00000 0.00000 0.00001 0.00001 1.92264 R2 2.79026 -0.00000 0.00000 0.00008 0.00008 2.79033 R3 1.93014 -0.00000 -0.00000 0.00000 0.00000 1.93014 R4 1.92263 0.00000 0.00000 0.00001 0.00001 1.92264 R5 1.93014 -0.00000 -0.00000 0.00000 0.00000 1.93014 A1 1.86384 0.00092 0.00000 -0.00006 -0.00006 1.86379 A2 1.80024 0.00224 0.00001 0.00007 0.00007 1.80032 A3 1.89815 0.00086 0.00000 -0.00010 -0.00009 1.89806 A4 1.86383 0.00092 0.00000 -0.00006 -0.00006 1.86377 A5 1.89816 0.00086 0.00000 -0.00010 -0.00009 1.89807 A6 1.80025 0.00224 0.00001 0.00007 0.00007 1.80032 D1 -2.35620 -0.00606 0.00000 0.00000 0.00000 -2.35620 D2 -0.42424 -0.00267 0.00001 0.00000 0.00001 -0.42423 D3 -0.42425 -0.00267 0.00001 0.00000 0.00001 -0.42423 D4 1.50770 0.00072 0.00002 0.00001 0.00003 1.50773 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000112 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-5.605980D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0174 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4765 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0214 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0174 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0214 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.7903 -DE/DX = 0.0009 ! ! A2 A(1,2,5) 103.1464 -DE/DX = 0.0022 ! ! A3 A(3,2,5) 108.7562 -DE/DX = 0.0009 ! ! A4 A(2,3,4) 106.7895 -DE/DX = 0.0009 ! ! A5 A(2,3,6) 108.7567 -DE/DX = 0.0009 ! ! A6 A(4,3,6) 103.1467 -DE/DX = 0.0022 ! ! D1 D(1,2,3,4) -135.0001 -DE/DX = -0.0061 ! ! D2 D(1,2,3,6) -24.3074 -DE/DX = -0.0027 ! ! D3 D(5,2,3,4) -24.3076 -DE/DX = -0.0027 ! ! D4 D(5,2,3,6) 86.3851 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00295366 RMS(Int)= 0.00296353 Iteration 2 RMS(Cart)= 0.00001283 RMS(Int)= 0.00296351 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296351 Iteration 1 RMS(Cart)= 0.00127604 RMS(Int)= 0.00128306 Iteration 2 RMS(Cart)= 0.00055222 RMS(Int)= 0.00143210 Iteration 3 RMS(Cart)= 0.00023926 RMS(Int)= 0.00157391 Iteration 4 RMS(Cart)= 0.00010371 RMS(Int)= 0.00164593 Iteration 5 RMS(Cart)= 0.00004497 RMS(Int)= 0.00167884 Iteration 6 RMS(Cart)= 0.00001950 RMS(Int)= 0.00169341 Iteration 7 RMS(Cart)= 0.00000846 RMS(Int)= 0.00169978 Iteration 8 RMS(Cart)= 0.00000367 RMS(Int)= 0.00170255 Iteration 9 RMS(Cart)= 0.00000159 RMS(Int)= 0.00170375 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.00170427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016800 -1.098208 0.798287 2 7 0 0.165283 -0.159173 0.451585 3 7 0 1.562596 0.159171 0.807205 4 1 0 1.556775 1.098208 1.198765 5 1 0 -0.455630 0.416827 1.022479 6 1 0 1.835065 -0.416825 1.605464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017420 0.000000 3 N 2.018805 1.476581 0.000000 4 H 2.731440 2.018795 1.017420 0.000000 5 H 1.593161 1.021386 2.045963 2.131931 0.000000 6 H 2.131952 2.045970 1.021386 1.593165 2.506417 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.7307782 24.2453410 22.7744566 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9519881013 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.77D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000978 -0.000377 -0.003844 Rot= 1.000000 0.000025 -0.000000 -0.000097 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900684703 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001712665 -0.002609923 -0.005417501 2 7 -0.002413636 0.002601272 0.005504981 3 7 -0.000511585 -0.002600829 0.005988628 4 1 0.001085258 0.002609741 -0.005576676 5 1 -0.000170739 0.000460098 -0.000308896 6 1 0.000298036 -0.000460358 -0.000190536 ------------------------------------------------------------------- Cartesian Forces: Max 0.005988628 RMS 0.003024366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006665700 RMS 0.002312305 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 227 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45161 R2 -0.00229 0.26306 R3 0.00180 0.00124 0.44386 R4 0.00609 -0.00229 0.00179 0.45161 R5 0.00179 0.00123 -0.00166 0.00179 0.44386 A1 -0.00647 0.03787 0.00001 -0.00648 0.00001 A2 0.00418 -0.02936 0.01196 0.00419 0.01196 A3 0.01295 0.06411 0.01312 0.01295 0.01312 A4 -0.00647 0.03787 0.00001 -0.00648 0.00001 A5 0.01295 0.06411 0.01312 0.01295 0.01312 A6 0.00418 -0.02936 0.01196 0.00419 0.01197 D1 -0.01287 -0.03694 -0.00478 -0.01287 -0.00478 D2 -0.00133 -0.00532 -0.00036 -0.00134 -0.00036 D3 -0.00134 -0.00532 -0.00036 -0.00134 -0.00036 D4 0.01020 0.02629 0.00406 0.01020 0.00406 A1 A2 A3 A4 A5 A1 0.16652 A2 -0.01651 0.12834 A3 -0.01083 -0.03780 0.17350 A4 0.00652 -0.01651 -0.01083 0.16652 A5 -0.01083 -0.03780 0.01351 -0.01083 0.17351 A6 -0.01650 -0.03167 -0.03780 -0.01650 -0.03780 D1 0.00039 -0.01290 -0.02080 0.00039 -0.02081 D2 0.00197 -0.00424 0.00024 0.00197 0.00024 D3 0.00198 -0.00424 0.00024 0.00198 0.00024 D4 0.00356 0.00441 0.02128 0.00356 0.02128 A6 D1 D2 D3 D4 A6 0.12833 D1 -0.01290 0.03193 D2 -0.00424 0.00212 0.00284 D3 -0.00424 0.00212 0.00054 0.00284 D4 0.00442 -0.02539 -0.00104 -0.00104 0.02561 ITU= 0 Eigenvalues --- 0.02662 0.06022 0.12365 0.16000 0.16000 Eigenvalues --- 0.18999 0.35636 0.44261 0.44553 0.44553 Eigenvalues --- 0.463491000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.44426053D-05 EMin= 2.66194397D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00603107 RMS(Int)= 0.00003910 Iteration 2 RMS(Cart)= 0.00002987 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000953 Iteration 1 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92264 0.00026 0.00000 0.00002 0.00002 1.92266 R2 2.79033 0.00078 0.00000 0.00076 0.00076 2.79110 R3 1.93014 0.00019 0.00000 -0.00024 -0.00024 1.92989 R4 1.92264 0.00026 0.00000 0.00002 0.00002 1.92266 R5 1.93014 0.00019 0.00000 -0.00024 -0.00024 1.92990 A1 1.86113 0.00138 0.00000 0.00360 0.00359 1.86472 A2 1.79387 0.00253 0.00000 0.00686 0.00684 1.80071 A3 1.89555 0.00113 0.00000 0.00212 0.00211 1.89767 A4 1.86112 0.00138 0.00000 0.00360 0.00359 1.86471 A5 1.89556 0.00113 0.00000 0.00212 0.00211 1.89768 A6 1.79388 0.00253 0.00000 0.00686 0.00684 1.80072 D1 -2.33874 -0.00667 0.00000 0.00000 0.00000 -2.33874 D2 -0.41654 -0.00263 0.00000 0.01047 0.01048 -0.40606 D3 -0.41654 -0.00263 0.00000 0.01047 0.01048 -0.40606 D4 1.50567 0.00141 0.00000 0.02095 0.02096 1.52663 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.011168 0.001800 NO RMS Displacement 0.006035 0.001200 NO Predicted change in Energy=-1.206427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018365 -1.100127 0.800209 2 7 0 0.164829 -0.161039 0.454211 3 7 0 1.561740 0.161038 0.809728 4 1 0 1.557229 1.100127 1.201202 5 1 0 -0.458961 0.419997 1.016569 6 1 0 1.840817 -0.419995 1.601866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017428 0.000000 3 N 2.021721 1.476985 0.000000 4 H 2.735764 2.021710 1.017428 0.000000 5 H 1.597408 1.021256 2.047700 2.135811 0.000000 6 H 2.135834 2.047706 1.021257 1.597412 2.517367 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.8991676 24.2305964 22.7253214 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9357905729 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.80D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000824 -0.002136 0.003244 Rot= 1.000000 0.000140 -0.000000 -0.000552 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900696805 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001750478 -0.002150897 -0.004905316 2 7 -0.001944135 0.003000638 0.004854381 3 7 -0.000613093 -0.003000299 0.005192724 4 1 0.000807332 0.002150869 -0.005144811 5 1 0.000008835 0.000005646 0.000004305 6 1 -0.000009416 -0.000005958 -0.000001283 ------------------------------------------------------------------- Cartesian Forces: Max 0.005192724 RMS 0.002750662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005886735 RMS 0.002016319 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 227 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.21D-05 DEPred=-1.21D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 8.4853D-01 8.4211D-02 Trust test= 1.00D+00 RLast= 2.81D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45159 R2 -0.00229 0.26327 R3 0.00180 0.00131 0.44389 R4 0.00606 -0.00229 0.00180 0.45159 R5 0.00180 0.00130 -0.00164 0.00180 0.44388 A1 -0.00649 0.03796 0.00004 -0.00650 0.00004 A2 0.00415 -0.02935 0.01197 0.00416 0.01197 A3 0.01298 0.06429 0.01317 0.01298 0.01317 A4 -0.00649 0.03796 0.00004 -0.00649 0.00004 A5 0.01298 0.06429 0.01317 0.01299 0.01317 A6 0.00415 -0.02935 0.01197 0.00416 0.01198 D1 -0.01290 -0.03724 -0.00487 -0.01290 -0.00487 D2 -0.00137 -0.00544 -0.00039 -0.00137 -0.00039 D3 -0.00137 -0.00544 -0.00039 -0.00137 -0.00039 D4 0.01016 0.02636 0.00410 0.01016 0.00409 A1 A2 A3 A4 A5 A1 0.16654 A2 -0.01653 0.12830 A3 -0.01073 -0.03775 0.17361 A4 0.00654 -0.01653 -0.01074 0.16654 A5 -0.01074 -0.03775 0.01361 -0.01074 0.17362 A6 -0.01652 -0.03170 -0.03775 -0.01652 -0.03776 D1 0.00026 -0.01295 -0.02101 0.00026 -0.02102 D2 0.00190 -0.00429 0.00019 0.00190 0.00019 D3 0.00191 -0.00429 0.00019 0.00191 0.00019 D4 0.00356 0.00436 0.02140 0.00356 0.02140 A6 D1 D2 D3 D4 A6 0.12829 D1 -0.01295 0.03231 D2 -0.00429 0.00224 0.00285 D3 -0.00429 0.00224 0.00055 0.00285 D4 0.00437 -0.02554 -0.00114 -0.00114 0.02557 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02634 0.05962 0.12383 0.16000 0.16000 Eigenvalues --- 0.18988 0.35690 0.44265 0.44553 0.44553 Eigenvalues --- 0.463481000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.63390126D-02 Quartic linear search produced a step of 0.00138. Iteration 1 RMS(Cart)= 0.00005973 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92266 0.00000 0.00000 0.00001 0.00001 1.92267 R2 2.79110 -0.00000 0.00000 0.00007 0.00007 2.79117 R3 1.92989 -0.00000 -0.00000 0.00000 0.00000 1.92990 R4 1.92266 0.00000 0.00000 0.00001 0.00001 1.92267 R5 1.92990 -0.00000 -0.00000 0.00000 0.00000 1.92990 A1 1.86472 0.00089 0.00000 -0.00006 -0.00005 1.86467 A2 1.80071 0.00217 0.00001 0.00007 0.00008 1.80079 A3 1.89767 0.00083 0.00000 -0.00009 -0.00009 1.89758 A4 1.86471 0.00089 0.00000 -0.00006 -0.00005 1.86465 A5 1.89768 0.00083 0.00000 -0.00009 -0.00009 1.89759 A6 1.80072 0.00217 0.00001 0.00007 0.00008 1.80079 D1 -2.33874 -0.00589 0.00000 0.00000 0.00000 -2.33874 D2 -0.40606 -0.00259 0.00001 0.00001 0.00002 -0.40604 D3 -0.40606 -0.00259 0.00001 0.00001 0.00002 -0.40604 D4 1.52663 0.00070 0.00003 0.00001 0.00004 1.52667 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000105 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-5.643465D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0174 -DE/DX = 0.0 ! ! R2 R(2,3) 1.477 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0213 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0174 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0213 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.8406 -DE/DX = 0.0009 ! ! A2 A(1,2,5) 103.1731 -DE/DX = 0.0022 ! ! A3 A(3,2,5) 108.7284 -DE/DX = 0.0008 ! ! A4 A(2,3,4) 106.8398 -DE/DX = 0.0009 ! ! A5 A(2,3,6) 108.7289 -DE/DX = 0.0008 ! ! A6 A(4,3,6) 103.1734 -DE/DX = 0.0022 ! ! D1 D(1,2,3,4) -134.0001 -DE/DX = -0.0059 ! ! D2 D(1,2,3,6) -23.2653 -DE/DX = -0.0026 ! ! D3 D(5,2,3,4) -23.2655 -DE/DX = -0.0026 ! ! D4 D(5,2,3,6) 87.4693 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00295457 RMS(Int)= 0.00296310 Iteration 2 RMS(Cart)= 0.00001285 RMS(Int)= 0.00296307 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296307 Iteration 1 RMS(Cart)= 0.00127605 RMS(Int)= 0.00128250 Iteration 2 RMS(Cart)= 0.00055206 RMS(Int)= 0.00143147 Iteration 3 RMS(Cart)= 0.00023912 RMS(Int)= 0.00157315 Iteration 4 RMS(Cart)= 0.00010362 RMS(Int)= 0.00164510 Iteration 5 RMS(Cart)= 0.00004492 RMS(Int)= 0.00167796 Iteration 6 RMS(Cart)= 0.00001947 RMS(Int)= 0.00169249 Iteration 7 RMS(Cart)= 0.00000844 RMS(Int)= 0.00169885 Iteration 8 RMS(Cart)= 0.00000366 RMS(Int)= 0.00170162 Iteration 9 RMS(Cart)= 0.00000159 RMS(Int)= 0.00170282 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.00170334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017169 -1.097385 0.805660 2 7 0 0.165660 -0.161387 0.451183 3 7 0 1.562458 0.161385 0.806671 4 1 0 1.553573 1.097385 1.205417 5 1 0 -0.456312 0.419857 1.015338 6 1 0 1.839079 -0.419856 1.599518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017435 0.000000 3 N 2.019833 1.477023 0.000000 4 H 2.728379 2.019822 1.017435 0.000000 5 H 1.593373 1.021257 2.045918 2.129510 0.000000 6 H 2.129533 2.045925 1.021257 1.593376 2.513007 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.7395859 24.2392698 22.7566214 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9458906366 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.76D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000976 -0.000402 -0.003833 Rot= 1.000000 0.000026 -0.000000 -0.000104 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900506457 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001672857 -0.002591863 -0.005245535 2 7 -0.002371445 0.002582947 0.005340064 3 7 -0.000469806 -0.002582478 0.005823638 4 1 0.001038012 0.002591671 -0.005406500 5 1 -0.000170267 0.000457857 -0.000315259 6 1 0.000300649 -0.000458134 -0.000196408 ------------------------------------------------------------------- Cartesian Forces: Max 0.005823638 RMS 0.002947216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006491310 RMS 0.002252868 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 228 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45159 R2 -0.00229 0.26327 R3 0.00180 0.00131 0.44389 R4 0.00606 -0.00229 0.00180 0.45159 R5 0.00180 0.00130 -0.00164 0.00180 0.44388 A1 -0.00649 0.03796 0.00004 -0.00650 0.00004 A2 0.00415 -0.02935 0.01197 0.00416 0.01197 A3 0.01298 0.06429 0.01317 0.01298 0.01317 A4 -0.00649 0.03796 0.00004 -0.00649 0.00004 A5 0.01298 0.06429 0.01317 0.01299 0.01317 A6 0.00415 -0.02935 0.01197 0.00416 0.01198 D1 -0.01290 -0.03724 -0.00487 -0.01290 -0.00487 D2 -0.00137 -0.00544 -0.00039 -0.00137 -0.00039 D3 -0.00137 -0.00544 -0.00039 -0.00137 -0.00039 D4 0.01016 0.02636 0.00410 0.01016 0.00409 A1 A2 A3 A4 A5 A1 0.16654 A2 -0.01653 0.12830 A3 -0.01073 -0.03775 0.17361 A4 0.00654 -0.01653 -0.01074 0.16654 A5 -0.01074 -0.03775 0.01361 -0.01074 0.17362 A6 -0.01652 -0.03170 -0.03775 -0.01652 -0.03776 D1 0.00026 -0.01295 -0.02101 0.00026 -0.02102 D2 0.00190 -0.00429 0.00019 0.00190 0.00019 D3 0.00191 -0.00429 0.00019 0.00191 0.00019 D4 0.00356 0.00436 0.02140 0.00356 0.02140 A6 D1 D2 D3 D4 A6 0.12829 D1 -0.01295 0.03231 D2 -0.00429 0.00224 0.00285 D3 -0.00429 0.00224 0.00055 0.00285 D4 0.00437 -0.02554 -0.00114 -0.00114 0.02557 ITU= 0 Eigenvalues --- 0.02643 0.06018 0.12364 0.16000 0.16000 Eigenvalues --- 0.18992 0.35678 0.44266 0.44553 0.44553 Eigenvalues --- 0.463491000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.47435069D-05 EMin= 2.64285004D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00609920 RMS(Int)= 0.00004003 Iteration 2 RMS(Cart)= 0.00003054 RMS(Int)= 0.00000973 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000973 Iteration 1 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92267 0.00026 0.00000 0.00001 0.00001 1.92269 R2 2.79117 0.00078 0.00000 0.00072 0.00072 2.79189 R3 1.92990 0.00019 0.00000 -0.00025 -0.00025 1.92964 R4 1.92267 0.00026 0.00000 0.00001 0.00001 1.92269 R5 1.92990 0.00019 0.00000 -0.00025 -0.00025 1.92964 A1 1.86202 0.00136 0.00000 0.00363 0.00362 1.86564 A2 1.79434 0.00246 0.00000 0.00694 0.00692 1.80126 A3 1.89507 0.00111 0.00000 0.00214 0.00213 1.89720 A4 1.86200 0.00135 0.00000 0.00363 0.00362 1.86562 A5 1.89508 0.00111 0.00000 0.00214 0.00213 1.89721 A6 1.79435 0.00246 0.00000 0.00694 0.00692 1.80127 D1 -2.32129 -0.00649 0.00000 0.00000 0.00000 -2.32129 D2 -0.39834 -0.00255 0.00000 0.01059 0.01060 -0.38774 D3 -0.39835 -0.00255 0.00000 0.01059 0.01060 -0.38775 D4 1.52460 0.00139 0.00000 0.02119 0.02120 1.54580 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.011361 0.001800 NO RMS Displacement 0.006103 0.001200 NO Predicted change in Energy=-1.221725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018770 -1.099306 0.807616 2 7 0 0.165208 -0.163249 0.453866 3 7 0 1.561573 0.163247 0.809244 4 1 0 1.554044 1.099305 1.207901 5 1 0 -0.459650 0.423017 1.009326 6 1 0 1.844885 -0.423015 1.595833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017442 0.000000 3 N 2.022752 1.477406 0.000000 4 H 2.732739 2.022741 1.017442 0.000000 5 H 1.597663 1.021122 2.047646 2.133487 0.000000 6 H 2.133510 2.047653 1.021123 1.597667 2.524013 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.9107695 24.2251054 22.7076887 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9299574626 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.79D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000842 -0.002133 0.003312 Rot= 1.000000 0.000140 -0.000000 -0.000551 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900518715 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001706434 -0.002124844 -0.004729369 2 7 -0.001900355 0.002966125 0.004678511 3 7 -0.000567465 -0.002965769 0.005017355 4 1 0.000761884 0.002124811 -0.004969121 5 1 0.000008681 0.000005868 0.000004073 6 1 -0.000009179 -0.000006191 -0.000001450 ------------------------------------------------------------------- Cartesian Forces: Max 0.005017355 RMS 0.002668446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005702135 RMS 0.001952836 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 228 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.23D-05 DEPred=-1.22D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 8.4853D-01 8.5168D-02 Trust test= 1.00D+00 RLast= 2.84D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45157 R2 -0.00229 0.26351 R3 0.00181 0.00138 0.44391 R4 0.00604 -0.00228 0.00181 0.45157 R5 0.00181 0.00138 -0.00162 0.00180 0.44390 A1 -0.00651 0.03805 0.00007 -0.00651 0.00007 A2 0.00412 -0.02934 0.01198 0.00413 0.01198 A3 0.01301 0.06448 0.01322 0.01301 0.01322 A4 -0.00651 0.03804 0.00007 -0.00651 0.00007 A5 0.01302 0.06448 0.01322 0.01302 0.01322 A6 0.00412 -0.02934 0.01198 0.00413 0.01199 D1 -0.01293 -0.03755 -0.00496 -0.01293 -0.00496 D2 -0.00140 -0.00555 -0.00042 -0.00140 -0.00042 D3 -0.00140 -0.00555 -0.00042 -0.00140 -0.00042 D4 0.01012 0.02645 0.00413 0.01012 0.00412 A1 A2 A3 A4 A5 A1 0.16655 A2 -0.01655 0.12826 A3 -0.01064 -0.03770 0.17371 A4 0.00655 -0.01655 -0.01064 0.16655 A5 -0.01064 -0.03770 0.01372 -0.01064 0.17372 A6 -0.01654 -0.03174 -0.03771 -0.01654 -0.03771 D1 0.00012 -0.01299 -0.02123 0.00012 -0.02123 D2 0.00183 -0.00434 0.00015 0.00184 0.00015 D3 0.00184 -0.00434 0.00014 0.00185 0.00014 D4 0.00356 0.00431 0.02151 0.00356 0.02152 A6 D1 D2 D3 D4 A6 0.12825 D1 -0.01299 0.03270 D2 -0.00434 0.00235 0.00286 D3 -0.00434 0.00235 0.00056 0.00286 D4 0.00432 -0.02569 -0.00123 -0.00123 0.02553 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02614 0.05957 0.12382 0.16000 0.16000 Eigenvalues --- 0.18981 0.35734 0.44269 0.44553 0.44553 Eigenvalues --- 0.463481000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.61400748D-02 Quartic linear search produced a step of 0.00181. Iteration 1 RMS(Cart)= 0.00005842 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92269 0.00000 0.00000 0.00001 0.00001 1.92269 R2 2.79189 -0.00000 0.00000 0.00007 0.00007 2.79196 R3 1.92964 0.00000 -0.00000 0.00000 0.00000 1.92964 R4 1.92269 0.00000 0.00000 0.00001 0.00001 1.92269 R5 1.92964 0.00000 -0.00000 0.00000 0.00000 1.92964 A1 1.86564 0.00086 0.00001 -0.00006 -0.00005 1.86559 A2 1.80126 0.00210 0.00001 0.00007 0.00008 1.80134 A3 1.89720 0.00081 0.00000 -0.00009 -0.00009 1.89711 A4 1.86562 0.00086 0.00001 -0.00006 -0.00005 1.86557 A5 1.89721 0.00081 0.00000 -0.00009 -0.00009 1.89712 A6 1.80127 0.00210 0.00001 0.00007 0.00008 1.80135 D1 -2.32129 -0.00570 0.00000 0.00000 0.00000 -2.32129 D2 -0.38774 -0.00251 0.00002 0.00001 0.00003 -0.38772 D3 -0.38775 -0.00251 0.00002 0.00001 0.00003 -0.38772 D4 1.54580 0.00068 0.00004 0.00001 0.00005 1.54585 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-5.662285D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0174 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4774 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0211 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0174 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0211 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.8932 -DE/DX = 0.0009 ! ! A2 A(1,2,5) 103.2047 -DE/DX = 0.0021 ! ! A3 A(3,2,5) 108.7015 -DE/DX = 0.0008 ! ! A4 A(2,3,4) 106.8922 -DE/DX = 0.0009 ! ! A5 A(2,3,6) 108.702 -DE/DX = 0.0008 ! ! A6 A(4,3,6) 103.205 -DE/DX = 0.0021 ! ! D1 D(1,2,3,4) -133.0001 -DE/DX = -0.0057 ! ! D2 D(1,2,3,6) -22.2162 -DE/DX = -0.0025 ! ! D3 D(5,2,3,4) -22.2162 -DE/DX = -0.0025 ! ! D4 D(5,2,3,6) 88.5677 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00295549 RMS(Int)= 0.00296259 Iteration 2 RMS(Cart)= 0.00001287 RMS(Int)= 0.00296257 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296257 Iteration 1 RMS(Cart)= 0.00127600 RMS(Int)= 0.00128184 Iteration 2 RMS(Cart)= 0.00055185 RMS(Int)= 0.00143072 Iteration 3 RMS(Cart)= 0.00023895 RMS(Int)= 0.00157227 Iteration 4 RMS(Cart)= 0.00010351 RMS(Int)= 0.00164412 Iteration 5 RMS(Cart)= 0.00004485 RMS(Int)= 0.00167692 Iteration 6 RMS(Cart)= 0.00001944 RMS(Int)= 0.00169143 Iteration 7 RMS(Cart)= 0.00000842 RMS(Int)= 0.00169777 Iteration 8 RMS(Cart)= 0.00000365 RMS(Int)= 0.00170053 Iteration 9 RMS(Cart)= 0.00000158 RMS(Int)= 0.00170173 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.00170225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017567 -1.096515 0.813051 2 7 0 0.166043 -0.163618 0.450848 3 7 0 1.562282 0.163616 0.806194 4 1 0 1.550389 1.096515 1.212100 5 1 0 -0.457019 0.422863 1.008097 6 1 0 1.843161 -0.422861 1.593496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017448 0.000000 3 N 2.020866 1.477443 0.000000 4 H 2.725272 2.020855 1.017448 0.000000 5 H 1.593634 1.021122 2.045861 2.127230 0.000000 6 H 2.127254 2.045868 1.021123 1.593638 2.519675 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.7513429 24.2336143 22.7391674 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9400773284 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.74D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000973 -0.000428 -0.003823 Rot= 1.000000 0.000028 0.000000 -0.000110 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900334108 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001629384 -0.002566834 -0.005065359 2 7 -0.002324881 0.002555363 0.005167041 3 7 -0.000427999 -0.002554896 0.005649455 4 1 0.000990078 0.002566647 -0.005227393 5 1 -0.000169771 0.000455470 -0.000321553 6 1 0.000303189 -0.000455751 -0.000202192 ------------------------------------------------------------------- Cartesian Forces: Max 0.005649455 RMS 0.002864878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006306103 RMS 0.002189762 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 229 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45157 R2 -0.00229 0.26351 R3 0.00181 0.00138 0.44391 R4 0.00604 -0.00228 0.00181 0.45157 R5 0.00181 0.00138 -0.00162 0.00180 0.44390 A1 -0.00651 0.03805 0.00007 -0.00651 0.00007 A2 0.00412 -0.02934 0.01198 0.00413 0.01198 A3 0.01301 0.06448 0.01322 0.01301 0.01322 A4 -0.00651 0.03804 0.00007 -0.00651 0.00007 A5 0.01302 0.06448 0.01322 0.01302 0.01322 A6 0.00412 -0.02934 0.01198 0.00413 0.01199 D1 -0.01293 -0.03755 -0.00496 -0.01293 -0.00496 D2 -0.00140 -0.00555 -0.00042 -0.00140 -0.00042 D3 -0.00140 -0.00555 -0.00042 -0.00140 -0.00042 D4 0.01012 0.02645 0.00413 0.01012 0.00412 A1 A2 A3 A4 A5 A1 0.16655 A2 -0.01655 0.12826 A3 -0.01064 -0.03770 0.17371 A4 0.00655 -0.01655 -0.01064 0.16655 A5 -0.01064 -0.03770 0.01372 -0.01064 0.17372 A6 -0.01654 -0.03174 -0.03771 -0.01654 -0.03771 D1 0.00012 -0.01299 -0.02123 0.00012 -0.02123 D2 0.00183 -0.00434 0.00015 0.00184 0.00015 D3 0.00184 -0.00434 0.00014 0.00185 0.00014 D4 0.00356 0.00431 0.02151 0.00356 0.02152 A6 D1 D2 D3 D4 A6 0.12825 D1 -0.01299 0.03270 D2 -0.00434 0.00235 0.00286 D3 -0.00434 0.00235 0.00056 0.00286 D4 0.00432 -0.02569 -0.00123 -0.00123 0.02553 ITU= 0 Eigenvalues --- 0.02623 0.06014 0.12363 0.16000 0.16000 Eigenvalues --- 0.18985 0.35723 0.44270 0.44553 0.44553 Eigenvalues --- 0.463491000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.50409695D-05 EMin= 2.62296006D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00616788 RMS(Int)= 0.00004098 Iteration 2 RMS(Cart)= 0.00003123 RMS(Int)= 0.00000995 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000995 Iteration 1 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92270 0.00026 0.00000 0.00001 0.00001 1.92271 R2 2.79196 0.00077 0.00000 0.00068 0.00068 2.79264 R3 1.92964 0.00019 0.00000 -0.00026 -0.00026 1.92938 R4 1.92270 0.00026 0.00000 0.00001 0.00001 1.92271 R5 1.92964 0.00019 0.00000 -0.00026 -0.00026 1.92938 A1 1.86294 0.00133 0.00000 0.00367 0.00366 1.86659 A2 1.79490 0.00239 0.00000 0.00702 0.00700 1.80190 A3 1.89460 0.00108 0.00000 0.00216 0.00215 1.89675 A4 1.86292 0.00133 0.00000 0.00367 0.00366 1.86658 A5 1.89461 0.00108 0.00000 0.00216 0.00215 1.89675 A6 1.79491 0.00239 0.00000 0.00702 0.00700 1.80191 D1 -2.30384 -0.00631 0.00000 0.00000 0.00000 -2.30384 D2 -0.38003 -0.00247 0.00000 0.01071 0.01072 -0.36931 D3 -0.38003 -0.00247 0.00000 0.01072 0.01072 -0.36931 D4 1.54378 0.00137 0.00000 0.02143 0.02145 1.56522 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.011556 0.001800 NO RMS Displacement 0.006171 0.001200 NO Predicted change in Energy=-1.236898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.019206 -1.098436 0.815041 2 7 0 0.165592 -0.165475 0.453591 3 7 0 1.561367 0.165473 0.808818 4 1 0 1.550877 1.098436 1.214632 5 1 0 -0.460362 0.426011 1.001981 6 1 0 1.849020 -0.426009 1.589722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017455 0.000000 3 N 2.023789 1.477804 0.000000 4 H 2.729667 2.023776 1.017455 0.000000 5 H 1.597969 1.020982 2.047579 2.131304 0.000000 6 H 2.131328 2.047585 1.020983 1.597971 2.530735 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.9253270 24.2200592 22.6904713 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9244257507 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.78D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000859 -0.002130 0.003381 Rot= 1.000000 0.000140 -0.000000 -0.000550 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900346520 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001658561 -0.002091736 -0.004545417 2 7 -0.001852078 0.002921793 0.004494834 3 7 -0.000522050 -0.002921443 0.004832994 4 1 0.000715982 0.002091698 -0.004784609 5 1 0.000008509 0.000006096 0.000003800 6 1 -0.000008923 -0.000006408 -0.000001602 ------------------------------------------------------------------- Cartesian Forces: Max 0.004832994 RMS 0.002580949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005506769 RMS 0.001885648 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 229 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.24D-05 DEPred=-1.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 8.4853D-01 8.6137D-02 Trust test= 1.00D+00 RLast= 2.87D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45154 R2 -0.00228 0.26378 R3 0.00181 0.00146 0.44393 R4 0.00602 -0.00228 0.00181 0.45154 R5 0.00181 0.00145 -0.00160 0.00181 0.44392 A1 -0.00652 0.03814 0.00010 -0.00653 0.00010 A2 0.00409 -0.02933 0.01199 0.00409 0.01199 A3 0.01304 0.06466 0.01327 0.01305 0.01327 A4 -0.00652 0.03814 0.00010 -0.00653 0.00010 A5 0.01305 0.06467 0.01327 0.01305 0.01327 A6 0.00409 -0.02932 0.01199 0.00410 0.01199 D1 -0.01296 -0.03788 -0.00505 -0.01295 -0.00505 D2 -0.00143 -0.00566 -0.00045 -0.00144 -0.00045 D3 -0.00144 -0.00566 -0.00044 -0.00144 -0.00044 D4 0.01009 0.02655 0.00416 0.01008 0.00416 A1 A2 A3 A4 A5 A1 0.16657 A2 -0.01658 0.12821 A3 -0.01055 -0.03765 0.17382 A4 0.00657 -0.01658 -0.01055 0.16656 A5 -0.01055 -0.03766 0.01383 -0.01055 0.17383 A6 -0.01657 -0.03179 -0.03766 -0.01657 -0.03766 D1 -0.00001 -0.01303 -0.02144 -0.00001 -0.02145 D2 0.00177 -0.00438 0.00010 0.00177 0.00010 D3 0.00178 -0.00438 0.00009 0.00178 0.00009 D4 0.00355 0.00426 0.02163 0.00355 0.02164 A6 D1 D2 D3 D4 A6 0.12821 D1 -0.01303 0.03309 D2 -0.00438 0.00247 0.00287 D3 -0.00438 0.00247 0.00057 0.00287 D4 0.00426 -0.02584 -0.00133 -0.00133 0.02549 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02593 0.05952 0.12382 0.16000 0.16000 Eigenvalues --- 0.18974 0.35781 0.44273 0.44553 0.44553 Eigenvalues --- 0.463471000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.59333627D-02 Quartic linear search produced a step of 0.00226. Iteration 1 RMS(Cart)= 0.00005717 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92271 0.00000 0.00000 0.00001 0.00001 1.92272 R2 2.79264 -0.00000 0.00000 0.00006 0.00006 2.79271 R3 1.92938 0.00000 -0.00000 0.00000 0.00000 1.92938 R4 1.92271 0.00000 0.00000 0.00001 0.00001 1.92272 R5 1.92938 0.00000 -0.00000 0.00000 0.00000 1.92938 A1 1.86659 0.00083 0.00001 -0.00006 -0.00005 1.86654 A2 1.80190 0.00203 0.00002 0.00007 0.00008 1.80198 A3 1.89675 0.00078 0.00000 -0.00009 -0.00009 1.89666 A4 1.86658 0.00083 0.00001 -0.00006 -0.00005 1.86653 A5 1.89675 0.00078 0.00000 -0.00009 -0.00009 1.89667 A6 1.80191 0.00203 0.00002 0.00007 0.00008 1.80199 D1 -2.30384 -0.00551 0.00000 0.00000 0.00000 -2.30384 D2 -0.36931 -0.00242 0.00002 0.00001 0.00003 -0.36927 D3 -0.36931 -0.00242 0.00002 0.00001 0.00003 -0.36927 D4 1.56522 0.00066 0.00005 0.00002 0.00006 1.56529 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-5.659982D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R3 R(2,5) 1.021 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.021 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.9479 -DE/DX = 0.0008 ! ! A2 A(1,2,5) 103.2414 -DE/DX = 0.002 ! ! A3 A(3,2,5) 108.6756 -DE/DX = 0.0008 ! ! A4 A(2,3,4) 106.9469 -DE/DX = 0.0008 ! ! A5 A(2,3,6) 108.6761 -DE/DX = 0.0008 ! ! A6 A(4,3,6) 103.2416 -DE/DX = 0.002 ! ! D1 D(1,2,3,4) -132.0001 -DE/DX = -0.0055 ! ! D2 D(1,2,3,6) -21.1597 -DE/DX = -0.0024 ! ! D3 D(5,2,3,4) -21.1598 -DE/DX = -0.0024 ! ! D4 D(5,2,3,6) 89.6806 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00295642 RMS(Int)= 0.00296201 Iteration 2 RMS(Cart)= 0.00001289 RMS(Int)= 0.00296199 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296199 Iteration 1 RMS(Cart)= 0.00127589 RMS(Int)= 0.00128109 Iteration 2 RMS(Cart)= 0.00055159 RMS(Int)= 0.00142987 Iteration 3 RMS(Cart)= 0.00023874 RMS(Int)= 0.00157126 Iteration 4 RMS(Cart)= 0.00010338 RMS(Int)= 0.00164300 Iteration 5 RMS(Cart)= 0.00004478 RMS(Int)= 0.00167574 Iteration 6 RMS(Cart)= 0.00001940 RMS(Int)= 0.00169022 Iteration 7 RMS(Cart)= 0.00000840 RMS(Int)= 0.00169654 Iteration 8 RMS(Cart)= 0.00000364 RMS(Int)= 0.00169929 Iteration 9 RMS(Cart)= 0.00000158 RMS(Int)= 0.00170048 Iteration 10 RMS(Cart)= 0.00000068 RMS(Int)= 0.00170100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017996 -1.095597 0.820462 2 7 0 0.166432 -0.165865 0.450583 3 7 0 1.562067 0.165863 0.805775 4 1 0 1.547223 1.095597 1.218814 5 1 0 -0.457747 0.425842 1.000755 6 1 0 1.847310 -0.425840 1.587396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017461 0.000000 3 N 2.021905 1.477838 0.000000 4 H 2.722118 2.021893 1.017461 0.000000 5 H 1.593946 1.020983 2.045790 2.125094 0.000000 6 H 2.125118 2.045796 1.020983 1.593949 2.526420 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.7660417 24.2284118 22.7221272 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9345664913 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.73D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000970 -0.000453 -0.003811 Rot= 1.000000 0.000030 0.000000 -0.000117 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900167990 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001582158 -0.002534615 -0.004877129 2 7 -0.002273811 0.002518185 0.004986079 3 7 -0.000386356 -0.002517750 0.005466160 4 1 0.000941606 0.002534448 -0.005039464 5 1 -0.000169249 0.000452938 -0.000327770 6 1 0.000305651 -0.000453206 -0.000207875 ------------------------------------------------------------------- Cartesian Forces: Max 0.005466160 RMS 0.002777320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006110054 RMS 0.002122992 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 230 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45154 R2 -0.00228 0.26378 R3 0.00181 0.00146 0.44393 R4 0.00602 -0.00228 0.00181 0.45154 R5 0.00181 0.00145 -0.00160 0.00181 0.44392 A1 -0.00652 0.03814 0.00010 -0.00653 0.00010 A2 0.00409 -0.02933 0.01199 0.00409 0.01199 A3 0.01304 0.06466 0.01327 0.01305 0.01327 A4 -0.00652 0.03814 0.00010 -0.00653 0.00010 A5 0.01305 0.06467 0.01327 0.01305 0.01327 A6 0.00409 -0.02932 0.01199 0.00410 0.01199 D1 -0.01296 -0.03788 -0.00505 -0.01295 -0.00505 D2 -0.00143 -0.00566 -0.00045 -0.00144 -0.00045 D3 -0.00144 -0.00566 -0.00044 -0.00144 -0.00044 D4 0.01009 0.02655 0.00416 0.01008 0.00416 A1 A2 A3 A4 A5 A1 0.16657 A2 -0.01658 0.12821 A3 -0.01055 -0.03765 0.17382 A4 0.00657 -0.01658 -0.01055 0.16656 A5 -0.01055 -0.03766 0.01383 -0.01055 0.17383 A6 -0.01657 -0.03179 -0.03766 -0.01657 -0.03766 D1 -0.00001 -0.01303 -0.02144 -0.00001 -0.02145 D2 0.00177 -0.00438 0.00010 0.00177 0.00010 D3 0.00178 -0.00438 0.00009 0.00178 0.00009 D4 0.00355 0.00426 0.02163 0.00355 0.02164 A6 D1 D2 D3 D4 A6 0.12821 D1 -0.01303 0.03309 D2 -0.00438 0.00247 0.00287 D3 -0.00438 0.00247 0.00057 0.00287 D4 0.00426 -0.02584 -0.00133 -0.00133 0.02549 ITU= 0 Eigenvalues --- 0.02602 0.06008 0.12363 0.16000 0.16000 Eigenvalues --- 0.18978 0.35771 0.44275 0.44553 0.44553 Eigenvalues --- 0.463481000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.53343027D-05 EMin= 2.60228947D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00623708 RMS(Int)= 0.00004196 Iteration 2 RMS(Cart)= 0.00003195 RMS(Int)= 0.00001017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001017 Iteration 1 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92272 0.00026 0.00000 0.00001 0.00001 1.92273 R2 2.79271 0.00077 0.00000 0.00064 0.00064 2.79335 R3 1.92938 0.00019 0.00000 -0.00027 -0.00027 1.92910 R4 1.92272 0.00026 0.00000 0.00001 0.00001 1.92273 R5 1.92938 0.00019 0.00000 -0.00027 -0.00027 1.92910 A1 1.86390 0.00130 0.00000 0.00370 0.00369 1.86759 A2 1.79555 0.00232 0.00000 0.00710 0.00708 1.80263 A3 1.89414 0.00106 0.00000 0.00218 0.00217 1.89631 A4 1.86388 0.00130 0.00000 0.00370 0.00369 1.86757 A5 1.89415 0.00106 0.00000 0.00218 0.00217 1.89632 A6 1.79555 0.00232 0.00000 0.00710 0.00708 1.80263 D1 -2.28638 -0.00611 0.00000 0.00000 0.00000 -2.28638 D2 -0.36159 -0.00238 0.00000 0.01084 0.01085 -0.35074 D3 -0.36159 -0.00238 0.00000 0.01084 0.01085 -0.35074 D4 1.56321 0.00135 0.00000 0.02168 0.02169 1.58490 Item Value Threshold Converged? Maximum Force 0.000768 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.011754 0.001800 NO RMS Displacement 0.006241 0.001200 NO Predicted change in Energy=-1.251913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.019673 -1.097519 0.822487 2 7 0 0.165982 -0.167716 0.453385 3 7 0 1.561123 0.167715 0.808451 4 1 0 1.547729 1.097519 1.221395 5 1 0 -0.461093 0.428976 0.994535 6 1 0 1.853222 -0.428975 1.583532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017466 0.000000 3 N 2.024828 1.478175 0.000000 4 H 2.726548 2.024816 1.017466 0.000000 5 H 1.598325 1.020837 2.047497 2.129267 0.000000 6 H 2.129290 2.047502 1.020838 1.598327 2.537528 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.9428320 24.2154954 22.6737028 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9192141031 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.77D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000877 -0.002126 0.003451 Rot= 1.000000 0.000140 -0.000000 -0.000549 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900180555 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001606779 -0.002051362 -0.004353637 2 7 -0.001799172 0.002867318 0.004303549 3 7 -0.000477058 -0.002866998 0.004639751 4 1 0.000669782 0.002051320 -0.004591403 5 1 0.000008318 0.000006329 0.000003479 6 1 -0.000008649 -0.000006608 -0.000001739 ------------------------------------------------------------------- Cartesian Forces: Max 0.004639751 RMS 0.002488142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005300635 RMS 0.001814759 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 230 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.26D-05 DEPred=-1.25D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 8.4853D-01 8.7119D-02 Trust test= 1.00D+00 RLast= 2.90D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45152 R2 -0.00226 0.26407 R3 0.00182 0.00153 0.44395 R4 0.00600 -0.00226 0.00182 0.45152 R5 0.00182 0.00152 -0.00158 0.00181 0.44394 A1 -0.00654 0.03825 0.00013 -0.00655 0.00013 A2 0.00406 -0.02931 0.01199 0.00406 0.01199 A3 0.01308 0.06486 0.01332 0.01308 0.01332 A4 -0.00654 0.03824 0.00013 -0.00655 0.00013 A5 0.01308 0.06486 0.01332 0.01308 0.01332 A6 0.00406 -0.02931 0.01200 0.00406 0.01200 D1 -0.01298 -0.03822 -0.00514 -0.01298 -0.00513 D2 -0.00147 -0.00577 -0.00047 -0.00147 -0.00047 D3 -0.00147 -0.00578 -0.00047 -0.00147 -0.00047 D4 0.01005 0.02667 0.00420 0.01004 0.00419 A1 A2 A3 A4 A5 A1 0.16658 A2 -0.01660 0.12817 A3 -0.01046 -0.03761 0.17393 A4 0.00658 -0.01661 -0.01046 0.16658 A5 -0.01046 -0.03761 0.01393 -0.01046 0.17394 A6 -0.01659 -0.03184 -0.03761 -0.01660 -0.03762 D1 -0.00014 -0.01306 -0.02166 -0.00014 -0.02167 D2 0.00170 -0.00443 0.00005 0.00170 0.00005 D3 0.00171 -0.00443 0.00004 0.00171 0.00004 D4 0.00355 0.00420 0.02175 0.00355 0.02176 A6 D1 D2 D3 D4 A6 0.12816 D1 -0.01307 0.03348 D2 -0.00443 0.00259 0.00288 D3 -0.00443 0.00259 0.00058 0.00288 D4 0.00420 -0.02600 -0.00142 -0.00142 0.02545 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02572 0.05946 0.12382 0.16000 0.16000 Eigenvalues --- 0.18967 0.35831 0.44278 0.44553 0.44553 Eigenvalues --- 0.463471000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.57189700D-02 Quartic linear search produced a step of 0.00273. Iteration 1 RMS(Cart)= 0.00005603 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 R2 2.79335 -0.00000 0.00000 0.00006 0.00006 2.79341 R3 1.92910 0.00000 -0.00000 0.00000 -0.00000 1.92910 R4 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 R5 1.92910 0.00000 -0.00000 0.00000 -0.00000 1.92910 A1 1.86759 0.00080 0.00001 -0.00005 -0.00004 1.86754 A2 1.80263 0.00195 0.00002 0.00007 0.00008 1.80271 A3 1.89631 0.00075 0.00001 -0.00009 -0.00008 1.89623 A4 1.86757 0.00080 0.00001 -0.00005 -0.00004 1.86752 A5 1.89632 0.00075 0.00001 -0.00009 -0.00008 1.89624 A6 1.80263 0.00195 0.00002 0.00007 0.00008 1.80272 D1 -2.28638 -0.00530 0.00000 0.00000 0.00000 -2.28638 D2 -0.35074 -0.00233 0.00003 0.00001 0.00004 -0.35070 D3 -0.35074 -0.00233 0.00003 0.00001 0.00004 -0.35070 D4 1.58490 0.00064 0.00006 0.00002 0.00008 1.58498 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000088 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-5.633783D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4782 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0208 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0208 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.0048 -DE/DX = 0.0008 ! ! A2 A(1,2,5) 103.2831 -DE/DX = 0.002 ! ! A3 A(3,2,5) 108.6506 -DE/DX = 0.0008 ! ! A4 A(2,3,4) 107.0038 -DE/DX = 0.0008 ! ! A5 A(2,3,6) 108.651 -DE/DX = 0.0008 ! ! A6 A(4,3,6) 103.2833 -DE/DX = 0.002 ! ! D1 D(1,2,3,4) -131.0001 -DE/DX = -0.0053 ! ! D2 D(1,2,3,6) -20.096 -DE/DX = -0.0023 ! ! D3 D(5,2,3,4) -20.096 -DE/DX = -0.0023 ! ! D4 D(5,2,3,6) 90.8081 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00295737 RMS(Int)= 0.00296136 Iteration 2 RMS(Cart)= 0.00001292 RMS(Int)= 0.00296134 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296134 Iteration 1 RMS(Cart)= 0.00127573 RMS(Int)= 0.00128024 Iteration 2 RMS(Cart)= 0.00055128 RMS(Int)= 0.00142891 Iteration 3 RMS(Cart)= 0.00023850 RMS(Int)= 0.00157013 Iteration 4 RMS(Cart)= 0.00010324 RMS(Int)= 0.00164174 Iteration 5 RMS(Cart)= 0.00004470 RMS(Int)= 0.00167441 Iteration 6 RMS(Cart)= 0.00001935 RMS(Int)= 0.00168885 Iteration 7 RMS(Cart)= 0.00000838 RMS(Int)= 0.00169515 Iteration 8 RMS(Cart)= 0.00000363 RMS(Int)= 0.00169789 Iteration 9 RMS(Cart)= 0.00000157 RMS(Int)= 0.00169908 Iteration 10 RMS(Cart)= 0.00000068 RMS(Int)= 0.00169959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018456 -1.094632 0.827892 2 7 0 0.166827 -0.168127 0.450389 3 7 0 1.561813 0.168126 0.805415 4 1 0 1.544076 1.094631 1.225561 5 1 0 -0.458496 0.428794 0.993312 6 1 0 1.851525 -0.428792 1.581216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017472 0.000000 3 N 2.022947 1.478207 0.000000 4 H 2.718919 2.022935 1.017472 0.000000 5 H 1.594310 1.020838 2.045704 2.123105 0.000000 6 H 2.123128 2.045709 1.020838 1.594313 2.533236 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.7836759 24.2237004 22.7055346 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9293768438 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.72D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000967 -0.000478 -0.003800 Rot= 1.000000 0.000031 0.000000 -0.000123 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900008437 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001531102 -0.002494999 -0.004681030 2 7 -0.002218109 0.002471093 0.004797368 3 7 -0.000345080 -0.002470721 0.005273854 4 1 0.000892755 0.002494864 -0.004842843 5 1 -0.000168699 0.000450259 -0.000333902 6 1 0.000308031 -0.000450496 -0.000213446 ------------------------------------------------------------------- Cartesian Forces: Max 0.005273854 RMS 0.002684524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005903161 RMS 0.002052575 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 231 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45152 R2 -0.00226 0.26407 R3 0.00182 0.00153 0.44395 R4 0.00600 -0.00226 0.00182 0.45152 R5 0.00182 0.00152 -0.00158 0.00181 0.44394 A1 -0.00654 0.03825 0.00013 -0.00655 0.00013 A2 0.00406 -0.02931 0.01199 0.00406 0.01199 A3 0.01308 0.06486 0.01332 0.01308 0.01332 A4 -0.00654 0.03824 0.00013 -0.00655 0.00013 A5 0.01308 0.06486 0.01332 0.01308 0.01332 A6 0.00406 -0.02931 0.01200 0.00406 0.01200 D1 -0.01298 -0.03822 -0.00514 -0.01298 -0.00513 D2 -0.00147 -0.00577 -0.00047 -0.00147 -0.00047 D3 -0.00147 -0.00578 -0.00047 -0.00147 -0.00047 D4 0.01005 0.02667 0.00420 0.01004 0.00419 A1 A2 A3 A4 A5 A1 0.16658 A2 -0.01660 0.12817 A3 -0.01046 -0.03761 0.17393 A4 0.00658 -0.01661 -0.01046 0.16658 A5 -0.01046 -0.03761 0.01393 -0.01046 0.17394 A6 -0.01659 -0.03184 -0.03761 -0.01660 -0.03762 D1 -0.00014 -0.01306 -0.02166 -0.00014 -0.02167 D2 0.00170 -0.00443 0.00005 0.00170 0.00005 D3 0.00171 -0.00443 0.00004 0.00171 0.00004 D4 0.00355 0.00420 0.02175 0.00355 0.02176 A6 D1 D2 D3 D4 A6 0.12816 D1 -0.01307 0.03348 D2 -0.00443 0.00259 0.00288 D3 -0.00443 0.00259 0.00058 0.00288 D4 0.00420 -0.02600 -0.00142 -0.00142 0.02545 ITU= 0 Eigenvalues --- 0.02581 0.06002 0.12363 0.16000 0.16000 Eigenvalues --- 0.18971 0.35820 0.44279 0.44553 0.44553 Eigenvalues --- 0.463481000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.56228371D-05 EMin= 2.58084752D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00630676 RMS(Int)= 0.00004296 Iteration 2 RMS(Cart)= 0.00003268 RMS(Int)= 0.00001040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001040 Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92274 0.00026 0.00000 0.00001 0.00001 1.92275 R2 2.79341 0.00076 0.00000 0.00059 0.00059 2.79400 R3 1.92910 0.00019 0.00000 -0.00028 -0.00028 1.92882 R4 1.92274 0.00026 0.00000 0.00001 0.00001 1.92275 R5 1.92911 0.00019 0.00000 -0.00028 -0.00028 1.92882 A1 1.86489 0.00126 0.00000 0.00373 0.00372 1.86862 A2 1.79629 0.00224 0.00000 0.00719 0.00716 1.80345 A3 1.89371 0.00103 0.00000 0.00220 0.00219 1.89589 A4 1.86488 0.00126 0.00000 0.00373 0.00372 1.86860 A5 1.89371 0.00103 0.00000 0.00219 0.00218 1.89590 A6 1.79629 0.00224 0.00000 0.00719 0.00716 1.80345 D1 -2.26893 -0.00590 0.00000 0.00000 0.00000 -2.26893 D2 -0.34302 -0.00228 0.00000 0.01096 0.01097 -0.33205 D3 -0.34302 -0.00228 0.00000 0.01096 0.01097 -0.33205 D4 1.58289 0.00133 0.00000 0.02193 0.02194 1.60484 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.011954 0.001800 NO RMS Displacement 0.006310 0.001200 NO Predicted change in Energy=-1.266738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.020172 -1.096554 0.829952 2 7 0 0.166379 -0.169972 0.453252 3 7 0 1.560838 0.169971 0.808143 4 1 0 1.544599 1.096553 1.228191 5 1 0 -0.461844 0.431913 0.986987 6 1 0 1.857488 -0.431911 1.577261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017477 0.000000 3 N 2.025870 1.478520 0.000000 4 H 2.723384 2.025859 1.017477 0.000000 5 H 1.598732 1.020687 2.047398 2.127378 0.000000 6 H 2.127399 2.047403 1.020688 1.598735 2.544389 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.9632787 24.2114519 22.6574181 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9143415782 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.75D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000895 -0.002121 0.003522 Rot= 1.000000 0.000139 -0.000000 -0.000548 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900021152 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001551012 -0.002003523 -0.004154233 2 7 -0.001741513 0.002802390 0.004104879 3 7 -0.000432705 -0.002802126 0.004437759 4 1 0.000623449 0.002003480 -0.004389652 5 1 0.000008111 0.000006567 0.000003107 6 1 -0.000008353 -0.000006789 -0.000001860 ------------------------------------------------------------------- Cartesian Forces: Max 0.004437759 RMS 0.002390007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005083749 RMS 0.001740179 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 231 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.27D-05 DEPred=-1.27D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 8.4853D-01 8.8111D-02 Trust test= 1.00D+00 RLast= 2.94D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45150 R2 -0.00225 0.26438 R3 0.00182 0.00161 0.44397 R4 0.00597 -0.00224 0.00182 0.45150 R5 0.00182 0.00160 -0.00156 0.00182 0.44396 A1 -0.00656 0.03836 0.00016 -0.00657 0.00015 A2 0.00402 -0.02929 0.01200 0.00402 0.01200 A3 0.01311 0.06506 0.01336 0.01311 0.01337 A4 -0.00656 0.03836 0.00016 -0.00657 0.00015 A5 0.01311 0.06506 0.01336 0.01311 0.01337 A6 0.00402 -0.02929 0.01200 0.00403 0.01200 D1 -0.01301 -0.03857 -0.00523 -0.01300 -0.00522 D2 -0.00150 -0.00589 -0.00050 -0.00150 -0.00050 D3 -0.00150 -0.00589 -0.00050 -0.00150 -0.00050 D4 0.01001 0.02679 0.00422 0.01000 0.00422 A1 A2 A3 A4 A5 A1 0.16659 A2 -0.01664 0.12811 A3 -0.01036 -0.03757 0.17403 A4 0.00659 -0.01664 -0.01037 0.16659 A5 -0.01036 -0.03757 0.01404 -0.01037 0.17405 A6 -0.01663 -0.03189 -0.03757 -0.01663 -0.03757 D1 -0.00027 -0.01309 -0.02188 -0.00027 -0.02188 D2 0.00163 -0.00448 -0.00000 0.00163 -0.00000 D3 0.00164 -0.00448 -0.00001 0.00164 -0.00001 D4 0.00354 0.00414 0.02187 0.00354 0.02188 A6 D1 D2 D3 D4 A6 0.12810 D1 -0.01310 0.03388 D2 -0.00448 0.00271 0.00290 D3 -0.00448 0.00272 0.00060 0.00290 D4 0.00414 -0.02615 -0.00152 -0.00152 0.02541 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02550 0.05939 0.12383 0.16000 0.16000 Eigenvalues --- 0.18961 0.35882 0.44282 0.44553 0.44553 Eigenvalues --- 0.463461000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.54969262D-02 Quartic linear search produced a step of 0.00322. Iteration 1 RMS(Cart)= 0.00005506 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92275 0.00000 0.00000 0.00001 0.00001 1.92276 R2 2.79400 -0.00000 0.00000 0.00005 0.00005 2.79405 R3 1.92882 0.00000 -0.00000 0.00000 -0.00000 1.92882 R4 1.92275 0.00000 0.00000 0.00001 0.00001 1.92276 R5 1.92882 0.00000 -0.00000 0.00000 -0.00000 1.92882 A1 1.86862 0.00077 0.00001 -0.00005 -0.00004 1.86858 A2 1.80345 0.00187 0.00002 0.00006 0.00009 1.80354 A3 1.89589 0.00072 0.00001 -0.00009 -0.00008 1.89581 A4 1.86860 0.00077 0.00001 -0.00005 -0.00004 1.86856 A5 1.89590 0.00072 0.00001 -0.00009 -0.00008 1.89582 A6 1.80345 0.00187 0.00002 0.00006 0.00009 1.80354 D1 -2.26893 -0.00508 0.00000 0.00000 0.00000 -2.26893 D2 -0.33205 -0.00223 0.00004 0.00001 0.00005 -0.33200 D3 -0.33205 -0.00223 0.00004 0.00001 0.00005 -0.33200 D4 1.60484 0.00061 0.00007 0.00002 0.00009 1.60493 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000082 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-5.580510D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4785 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0207 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0207 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.0638 -DE/DX = 0.0008 ! ! A2 A(1,2,5) 103.33 -DE/DX = 0.0019 ! ! A3 A(3,2,5) 108.6266 -DE/DX = 0.0007 ! ! A4 A(2,3,4) 107.0629 -DE/DX = 0.0008 ! ! A5 A(2,3,6) 108.6269 -DE/DX = 0.0007 ! ! A6 A(4,3,6) 103.3302 -DE/DX = 0.0019 ! ! D1 D(1,2,3,4) -130.0001 -DE/DX = -0.0051 ! ! D2 D(1,2,3,6) -19.0249 -DE/DX = -0.0022 ! ! D3 D(5,2,3,4) -19.0248 -DE/DX = -0.0022 ! ! D4 D(5,2,3,6) 91.9504 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00295834 RMS(Int)= 0.00296063 Iteration 2 RMS(Cart)= 0.00001294 RMS(Int)= 0.00296061 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296061 Iteration 1 RMS(Cart)= 0.00127550 RMS(Int)= 0.00127930 Iteration 2 RMS(Cart)= 0.00055091 RMS(Int)= 0.00142784 Iteration 3 RMS(Cart)= 0.00023823 RMS(Int)= 0.00156887 Iteration 4 RMS(Cart)= 0.00010307 RMS(Int)= 0.00164034 Iteration 5 RMS(Cart)= 0.00004460 RMS(Int)= 0.00167293 Iteration 6 RMS(Cart)= 0.00001930 RMS(Int)= 0.00168733 Iteration 7 RMS(Cart)= 0.00000835 RMS(Int)= 0.00169361 Iteration 8 RMS(Cart)= 0.00000362 RMS(Int)= 0.00169634 Iteration 9 RMS(Cart)= 0.00000156 RMS(Int)= 0.00169752 Iteration 10 RMS(Cart)= 0.00000068 RMS(Int)= 0.00169803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018949 -1.093619 0.835342 2 7 0 0.167229 -0.170404 0.450267 3 7 0 1.561518 0.170403 0.805115 4 1 0 1.540949 1.093618 1.232340 5 1 0 -0.459265 0.431716 0.985766 6 1 0 1.855807 -0.431714 1.574956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017483 0.000000 3 N 2.023991 1.478549 0.000000 4 H 2.715676 2.023980 1.017482 0.000000 5 H 1.594726 1.020687 2.045601 2.121266 0.000000 6 H 2.121286 2.045606 1.020688 1.594729 2.540120 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.8042410 24.2195181 22.6894243 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9245275080 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.71D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000964 -0.000503 -0.003788 Rot= 1.000000 0.000033 0.000000 -0.000130 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899855781 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001476139 -0.002447787 -0.004477268 2 7 -0.002157651 0.002413781 0.004601121 3 7 -0.000304380 -0.002413498 0.005072658 4 1 0.000843687 0.002447695 -0.004637677 5 1 -0.000168120 0.000447430 -0.000339940 6 1 0.000310325 -0.000447621 -0.000218894 ------------------------------------------------------------------- Cartesian Forces: Max 0.005072658 RMS 0.002586480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005685436 RMS 0.001978535 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 232 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45150 R2 -0.00225 0.26438 R3 0.00182 0.00161 0.44397 R4 0.00597 -0.00224 0.00182 0.45150 R5 0.00182 0.00160 -0.00156 0.00182 0.44396 A1 -0.00656 0.03836 0.00016 -0.00657 0.00015 A2 0.00402 -0.02929 0.01200 0.00402 0.01200 A3 0.01311 0.06506 0.01336 0.01311 0.01337 A4 -0.00656 0.03836 0.00016 -0.00657 0.00015 A5 0.01311 0.06506 0.01336 0.01311 0.01337 A6 0.00402 -0.02929 0.01200 0.00403 0.01200 D1 -0.01301 -0.03857 -0.00523 -0.01300 -0.00522 D2 -0.00150 -0.00589 -0.00050 -0.00150 -0.00050 D3 -0.00150 -0.00589 -0.00050 -0.00150 -0.00050 D4 0.01001 0.02679 0.00422 0.01000 0.00422 A1 A2 A3 A4 A5 A1 0.16659 A2 -0.01664 0.12811 A3 -0.01036 -0.03757 0.17403 A4 0.00659 -0.01664 -0.01037 0.16659 A5 -0.01036 -0.03757 0.01404 -0.01037 0.17405 A6 -0.01663 -0.03189 -0.03757 -0.01663 -0.03757 D1 -0.00027 -0.01309 -0.02188 -0.00027 -0.02188 D2 0.00163 -0.00448 -0.00000 0.00163 -0.00000 D3 0.00164 -0.00448 -0.00001 0.00164 -0.00001 D4 0.00354 0.00414 0.02187 0.00354 0.02188 A6 D1 D2 D3 D4 A6 0.12810 D1 -0.01310 0.03388 D2 -0.00448 0.00271 0.00290 D3 -0.00448 0.00272 0.00060 0.00290 D4 0.00414 -0.02615 -0.00152 -0.00152 0.02541 ITU= 0 Eigenvalues --- 0.02559 0.05996 0.12364 0.16000 0.16000 Eigenvalues --- 0.18964 0.35872 0.44284 0.44553 0.44553 Eigenvalues --- 0.463471000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.59059283D-05 EMin= 2.55863708D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00637690 RMS(Int)= 0.00004398 Iteration 2 RMS(Cart)= 0.00003343 RMS(Int)= 0.00001063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001063 Iteration 1 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92276 0.00026 0.00000 0.00001 0.00001 1.92277 R2 2.79405 0.00076 0.00000 0.00054 0.00054 2.79460 R3 1.92882 0.00019 0.00000 -0.00029 -0.00029 1.92853 R4 1.92276 0.00026 0.00000 0.00001 0.00001 1.92277 R5 1.92882 0.00019 0.00000 -0.00029 -0.00029 1.92853 A1 1.86593 0.00123 0.00000 0.00377 0.00376 1.86969 A2 1.79712 0.00216 0.00000 0.00727 0.00724 1.80436 A3 1.89328 0.00100 0.00000 0.00221 0.00220 1.89549 A4 1.86591 0.00123 0.00000 0.00377 0.00376 1.86967 A5 1.89329 0.00100 0.00000 0.00221 0.00220 1.89549 A6 1.79712 0.00216 0.00000 0.00727 0.00724 1.80436 D1 -2.25148 -0.00569 0.00000 0.00000 0.00000 -2.25148 D2 -0.32432 -0.00219 0.00000 0.01109 0.01110 -0.31322 D3 -0.32432 -0.00219 0.00000 0.01109 0.01110 -0.31322 D4 1.60284 0.00131 0.00000 0.02218 0.02220 1.62504 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.012155 0.001800 NO RMS Displacement 0.006380 0.001200 NO Predicted change in Energy=-1.281346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.020704 -1.095540 0.837438 2 7 0 0.166784 -0.172240 0.453192 3 7 0 1.560511 0.172240 0.807897 4 1 0 1.541489 1.095539 1.235020 5 1 0 -0.462612 0.434819 0.979334 6 1 0 1.861820 -0.434818 1.570906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017487 0.000000 3 N 2.026914 1.478837 0.000000 4 H 2.720174 2.026903 1.017486 0.000000 5 H 1.599192 1.020532 2.047282 2.125640 0.000000 6 H 2.125658 2.047286 1.020533 1.599195 2.551315 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.9866641 24.2079667 22.6416530 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9098276404 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.74D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000914 -0.002115 0.003595 Rot= 1.000000 0.000139 -0.000000 -0.000546 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899868645 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001491190 -0.001948034 -0.003947429 2 7 -0.001678977 0.002726716 0.003899066 3 7 -0.000389218 -0.002726527 0.004227167 4 1 0.000577151 0.001947994 -0.004179521 5 1 0.000007887 0.000006804 0.000002685 6 1 -0.000008032 -0.000006952 -0.000001968 ------------------------------------------------------------------- Cartesian Forces: Max 0.004227167 RMS 0.002286532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004856144 RMS 0.001661927 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 232 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.29D-05 DEPred=-1.28D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 8.4853D-01 8.9115D-02 Trust test= 1.00D+00 RLast= 2.97D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45147 R2 -0.00222 0.26472 R3 0.00182 0.00168 0.44398 R4 0.00595 -0.00222 0.00182 0.45147 R5 0.00182 0.00168 -0.00155 0.00182 0.44398 A1 -0.00658 0.03848 0.00018 -0.00659 0.00018 A2 0.00398 -0.02926 0.01200 0.00399 0.01200 A3 0.01314 0.06526 0.01341 0.01314 0.01341 A4 -0.00658 0.03847 0.00018 -0.00659 0.00018 A5 0.01314 0.06526 0.01341 0.01314 0.01341 A6 0.00399 -0.02926 0.01200 0.00399 0.01201 D1 -0.01303 -0.03894 -0.00531 -0.01303 -0.00530 D2 -0.00153 -0.00600 -0.00053 -0.00153 -0.00053 D3 -0.00153 -0.00600 -0.00053 -0.00153 -0.00053 D4 0.00997 0.02693 0.00425 0.00996 0.00425 A1 A2 A3 A4 A5 A1 0.16660 A2 -0.01667 0.12805 A3 -0.01027 -0.03752 0.17414 A4 0.00660 -0.01668 -0.01028 0.16660 A5 -0.01027 -0.03753 0.01415 -0.01028 0.17416 A6 -0.01666 -0.03195 -0.03753 -0.01667 -0.03753 D1 -0.00040 -0.01312 -0.02209 -0.00040 -0.02210 D2 0.00156 -0.00452 -0.00005 0.00156 -0.00005 D3 0.00157 -0.00452 -0.00006 0.00157 -0.00006 D4 0.00354 0.00407 0.02199 0.00354 0.02199 A6 D1 D2 D3 D4 A6 0.12804 D1 -0.01312 0.03427 D2 -0.00452 0.00284 0.00291 D3 -0.00452 0.00284 0.00061 0.00291 D4 0.00407 -0.02630 -0.00161 -0.00162 0.02537 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02527 0.05932 0.12384 0.16000 0.16000 Eigenvalues --- 0.18954 0.35936 0.44286 0.44553 0.44553 Eigenvalues --- 0.463461000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52672249D-02 Quartic linear search produced a step of 0.00373. Iteration 1 RMS(Cart)= 0.00005433 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92277 0.00000 0.00000 0.00001 0.00001 1.92278 R2 2.79460 -0.00000 0.00000 0.00005 0.00005 2.79465 R3 1.92853 0.00000 -0.00000 0.00000 -0.00000 1.92853 R4 1.92277 0.00000 0.00000 0.00001 0.00001 1.92278 R5 1.92853 0.00000 -0.00000 0.00000 -0.00000 1.92853 A1 1.86969 0.00073 0.00001 -0.00005 -0.00004 1.86965 A2 1.80436 0.00178 0.00003 0.00006 0.00009 1.80445 A3 1.89549 0.00069 0.00001 -0.00008 -0.00007 1.89541 A4 1.86967 0.00073 0.00001 -0.00005 -0.00004 1.86963 A5 1.89549 0.00069 0.00001 -0.00008 -0.00007 1.89542 A6 1.80436 0.00178 0.00003 0.00006 0.00009 1.80445 D1 -2.25148 -0.00486 0.00000 0.00000 0.00000 -2.25148 D2 -0.31322 -0.00213 0.00004 0.00001 0.00005 -0.31317 D3 -0.31322 -0.00213 0.00004 0.00001 0.00005 -0.31317 D4 1.62504 0.00059 0.00008 0.00002 0.00010 1.62514 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-5.496367D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4788 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0205 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0205 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.1251 -DE/DX = 0.0007 ! ! A2 A(1,2,5) 103.3821 -DE/DX = 0.0018 ! ! A3 A(3,2,5) 108.6035 -DE/DX = 0.0007 ! ! A4 A(2,3,4) 107.1242 -DE/DX = 0.0007 ! ! A5 A(2,3,6) 108.6037 -DE/DX = 0.0007 ! ! A6 A(4,3,6) 103.3822 -DE/DX = 0.0018 ! ! D1 D(1,2,3,4) -129.0001 -DE/DX = -0.0049 ! ! D2 D(1,2,3,6) -17.9462 -DE/DX = -0.0021 ! ! D3 D(5,2,3,4) -17.9461 -DE/DX = -0.0021 ! ! D4 D(5,2,3,6) 93.1077 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00295931 RMS(Int)= 0.00295983 Iteration 2 RMS(Cart)= 0.00001296 RMS(Int)= 0.00295981 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00295981 Iteration 1 RMS(Cart)= 0.00127522 RMS(Int)= 0.00127826 Iteration 2 RMS(Cart)= 0.00055049 RMS(Int)= 0.00142666 Iteration 3 RMS(Cart)= 0.00023792 RMS(Int)= 0.00156747 Iteration 4 RMS(Cart)= 0.00010288 RMS(Int)= 0.00163880 Iteration 5 RMS(Cart)= 0.00004450 RMS(Int)= 0.00167130 Iteration 6 RMS(Cart)= 0.00001925 RMS(Int)= 0.00168564 Iteration 7 RMS(Cart)= 0.00000833 RMS(Int)= 0.00169190 Iteration 8 RMS(Cart)= 0.00000360 RMS(Int)= 0.00169462 Iteration 9 RMS(Cart)= 0.00000156 RMS(Int)= 0.00169580 Iteration 10 RMS(Cart)= 0.00000067 RMS(Int)= 0.00169631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.019475 -1.092558 0.842810 2 7 0 0.167639 -0.172693 0.450218 3 7 0 1.561182 0.172693 0.804877 4 1 0 1.537842 1.092557 1.239152 5 1 0 -0.460051 0.434607 0.978117 6 1 0 1.860153 -0.434606 1.568612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017492 0.000000 3 N 2.025037 1.478863 0.000000 4 H 2.712388 2.025026 1.017492 0.000000 5 H 1.595195 1.020532 2.045481 2.119579 0.000000 6 H 2.119597 2.045484 1.020533 1.595198 2.547070 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.8277353 24.2159030 22.6738322 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9200379783 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.70D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000961 -0.000528 -0.003775 Rot= 1.000000 0.000035 0.000000 -0.000136 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899710352 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001417199 -0.002392797 -0.004266071 2 7 -0.002092315 0.002345957 0.004397569 3 7 -0.000264473 -0.002345782 0.004862711 4 1 0.000794569 0.002392752 -0.004424129 5 1 -0.000167512 0.000444447 -0.000345870 6 1 0.000312532 -0.000444578 -0.000224211 ------------------------------------------------------------------- Cartesian Forces: Max 0.004862711 RMS 0.002483189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005456912 RMS 0.001900905 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 233 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45147 R2 -0.00222 0.26472 R3 0.00182 0.00168 0.44398 R4 0.00595 -0.00222 0.00182 0.45147 R5 0.00182 0.00168 -0.00155 0.00182 0.44398 A1 -0.00658 0.03848 0.00018 -0.00659 0.00018 A2 0.00398 -0.02926 0.01200 0.00399 0.01200 A3 0.01314 0.06526 0.01341 0.01314 0.01341 A4 -0.00658 0.03847 0.00018 -0.00659 0.00018 A5 0.01314 0.06526 0.01341 0.01314 0.01341 A6 0.00399 -0.02926 0.01200 0.00399 0.01201 D1 -0.01303 -0.03894 -0.00531 -0.01303 -0.00530 D2 -0.00153 -0.00600 -0.00053 -0.00153 -0.00053 D3 -0.00153 -0.00600 -0.00053 -0.00153 -0.00053 D4 0.00997 0.02693 0.00425 0.00996 0.00425 A1 A2 A3 A4 A5 A1 0.16660 A2 -0.01667 0.12805 A3 -0.01027 -0.03752 0.17414 A4 0.00660 -0.01668 -0.01028 0.16660 A5 -0.01027 -0.03753 0.01415 -0.01028 0.17416 A6 -0.01666 -0.03195 -0.03753 -0.01667 -0.03753 D1 -0.00040 -0.01312 -0.02209 -0.00040 -0.02210 D2 0.00156 -0.00452 -0.00005 0.00156 -0.00005 D3 0.00157 -0.00452 -0.00006 0.00157 -0.00006 D4 0.00354 0.00407 0.02199 0.00354 0.02199 A6 D1 D2 D3 D4 A6 0.12804 D1 -0.01312 0.03427 D2 -0.00452 0.00284 0.00291 D3 -0.00452 0.00284 0.00061 0.00291 D4 0.00407 -0.02630 -0.00161 -0.00162 0.02537 ITU= 0 Eigenvalues --- 0.02536 0.05988 0.12365 0.16000 0.16000 Eigenvalues --- 0.18958 0.35926 0.44288 0.44553 0.44553 Eigenvalues --- 0.463471000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.61829370D-05 EMin= 2.53565738D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00644748 RMS(Int)= 0.00004502 Iteration 2 RMS(Cart)= 0.00003420 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001087 Iteration 1 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92278 0.00026 0.00000 0.00001 0.00001 1.92279 R2 2.79465 0.00075 0.00000 0.00049 0.00049 2.79514 R3 1.92853 0.00019 0.00000 -0.00030 -0.00030 1.92822 R4 1.92278 0.00026 0.00000 0.00001 0.00001 1.92279 R5 1.92853 0.00019 0.00000 -0.00030 -0.00030 1.92823 A1 1.86700 0.00119 0.00000 0.00380 0.00379 1.87079 A2 1.79804 0.00207 0.00000 0.00735 0.00732 1.80536 A3 1.89288 0.00097 0.00000 0.00223 0.00222 1.89510 A4 1.86699 0.00119 0.00000 0.00380 0.00379 1.87078 A5 1.89288 0.00097 0.00000 0.00223 0.00222 1.89510 A6 1.79804 0.00207 0.00000 0.00735 0.00732 1.80536 D1 -2.23402 -0.00546 0.00000 0.00000 0.00000 -2.23402 D2 -0.30549 -0.00209 0.00000 0.01122 0.01123 -0.29426 D3 -0.30549 -0.00209 0.00000 0.01122 0.01123 -0.29426 D4 1.62305 0.00129 0.00000 0.02244 0.02245 1.64550 Item Value Threshold Converged? Maximum Force 0.000753 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.012360 0.001800 NO RMS Displacement 0.006451 0.001200 NO Predicted change in Energy=-1.295705D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021269 -1.094478 0.844943 2 7 0 0.167196 -0.174522 0.453206 3 7 0 1.560142 0.174521 0.807712 4 1 0 1.538400 1.094477 1.241883 5 1 0 -0.463395 0.437693 0.971576 6 1 0 1.866215 -0.437692 1.564466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017495 0.000000 3 N 2.027957 1.479123 0.000000 4 H 2.716920 2.027947 1.017495 0.000000 5 H 1.599705 1.020372 2.047148 2.124057 0.000000 6 H 2.124071 2.047150 1.020373 1.599708 2.558300 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0129890 24.2050778 22.6264440 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9056921110 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.74D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000933 -0.002108 0.003668 Rot= 1.000000 0.000139 -0.000000 -0.000545 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899723362 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001427249 -0.001884722 -0.003733473 2 7 -0.001611445 0.002640016 0.003686373 3 7 -0.000346829 -0.002639919 0.004008141 4 1 0.000531062 0.001884689 -0.003961187 5 1 0.000007647 0.000007034 0.000002214 6 1 -0.000007684 -0.000007098 -0.000002068 ------------------------------------------------------------------- Cartesian Forces: Max 0.004008141 RMS 0.002177713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004617870 RMS 0.001580026 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 233 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.30D-05 DEPred=-1.30D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 8.4853D-01 9.0129D-02 Trust test= 1.00D+00 RLast= 3.00D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45145 R2 -0.00220 0.26509 R3 0.00183 0.00176 0.44400 R4 0.00592 -0.00220 0.00182 0.45145 R5 0.00183 0.00176 -0.00153 0.00182 0.44399 A1 -0.00660 0.03860 0.00020 -0.00661 0.00020 A2 0.00395 -0.02923 0.01200 0.00395 0.01200 A3 0.01317 0.06546 0.01346 0.01317 0.01346 A4 -0.00660 0.03860 0.00020 -0.00661 0.00020 A5 0.01317 0.06547 0.01346 0.01317 0.01346 A6 0.00395 -0.02923 0.01200 0.00395 0.01201 D1 -0.01305 -0.03932 -0.00539 -0.01305 -0.00539 D2 -0.00156 -0.00611 -0.00056 -0.00156 -0.00056 D3 -0.00156 -0.00612 -0.00055 -0.00156 -0.00055 D4 0.00992 0.02709 0.00428 0.00992 0.00428 A1 A2 A3 A4 A5 A1 0.16661 A2 -0.01671 0.12799 A3 -0.01018 -0.03748 0.17425 A4 0.00661 -0.01671 -0.01019 0.16661 A5 -0.01018 -0.03749 0.01426 -0.01019 0.17426 A6 -0.01670 -0.03201 -0.03749 -0.01670 -0.03749 D1 -0.00053 -0.01314 -0.02231 -0.00052 -0.02232 D2 0.00150 -0.00457 -0.00010 0.00150 -0.00010 D3 0.00151 -0.00457 -0.00011 0.00151 -0.00011 D4 0.00353 0.00400 0.02210 0.00353 0.02211 A6 D1 D2 D3 D4 A6 0.12798 D1 -0.01314 0.03467 D2 -0.00457 0.00296 0.00293 D3 -0.00457 0.00296 0.00063 0.00293 D4 0.00400 -0.02645 -0.00171 -0.00171 0.02532 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02503 0.05924 0.12386 0.16000 0.16000 Eigenvalues --- 0.18948 0.35991 0.44290 0.44553 0.44553 Eigenvalues --- 0.463451000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.50298626D-02 Quartic linear search produced a step of 0.00428. Iteration 1 RMS(Cart)= 0.00005395 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 R2 2.79514 -0.00000 0.00000 0.00004 0.00004 2.79518 R3 1.92822 0.00000 -0.00000 0.00000 -0.00000 1.92822 R4 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 R5 1.92823 0.00000 -0.00000 0.00000 -0.00000 1.92822 A1 1.87079 0.00070 0.00002 -0.00005 -0.00003 1.87076 A2 1.80536 0.00169 0.00003 0.00006 0.00009 1.80545 A3 1.89510 0.00066 0.00001 -0.00008 -0.00007 1.89503 A4 1.87078 0.00070 0.00002 -0.00005 -0.00003 1.87075 A5 1.89510 0.00066 0.00001 -0.00008 -0.00007 1.89503 A6 1.80536 0.00169 0.00003 0.00006 0.00009 1.80545 D1 -2.23402 -0.00462 0.00000 0.00000 0.00000 -2.23402 D2 -0.29426 -0.00203 0.00005 0.00001 0.00006 -0.29420 D3 -0.29426 -0.00203 0.00005 0.00001 0.00006 -0.29420 D4 1.64550 0.00056 0.00010 0.00002 0.00012 1.64562 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-5.377070D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4791 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0204 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0204 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.1885 -DE/DX = 0.0007 ! ! A2 A(1,2,5) 103.4394 -DE/DX = 0.0017 ! ! A3 A(3,2,5) 108.5813 -DE/DX = 0.0007 ! ! A4 A(2,3,4) 107.1878 -DE/DX = 0.0007 ! ! A5 A(2,3,6) 108.5814 -DE/DX = 0.0007 ! ! A6 A(4,3,6) 103.4396 -DE/DX = 0.0017 ! ! D1 D(1,2,3,4) -128.0001 -DE/DX = -0.0046 ! ! D2 D(1,2,3,6) -16.86 -DE/DX = -0.002 ! ! D3 D(5,2,3,4) -16.8599 -DE/DX = -0.002 ! ! D4 D(5,2,3,6) 94.2802 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00296030 RMS(Int)= 0.00295895 Iteration 2 RMS(Cart)= 0.00001299 RMS(Int)= 0.00295893 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00295893 Iteration 1 RMS(Cart)= 0.00127487 RMS(Int)= 0.00127712 Iteration 2 RMS(Cart)= 0.00055001 RMS(Int)= 0.00142537 Iteration 3 RMS(Cart)= 0.00023757 RMS(Int)= 0.00156594 Iteration 4 RMS(Cart)= 0.00010267 RMS(Int)= 0.00163710 Iteration 5 RMS(Cart)= 0.00004438 RMS(Int)= 0.00166951 Iteration 6 RMS(Cart)= 0.00001918 RMS(Int)= 0.00168380 Iteration 7 RMS(Cart)= 0.00000829 RMS(Int)= 0.00169004 Iteration 8 RMS(Cart)= 0.00000359 RMS(Int)= 0.00169274 Iteration 9 RMS(Cart)= 0.00000155 RMS(Int)= 0.00169391 Iteration 10 RMS(Cart)= 0.00000067 RMS(Int)= 0.00169442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.020036 -1.091448 0.850299 2 7 0 0.168056 -0.174996 0.450245 3 7 0 1.560802 0.174995 0.804700 4 1 0 1.534756 1.091448 1.245997 5 1 0 -0.460853 0.437467 0.970362 6 1 0 1.864563 -0.437466 1.562184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017501 0.000000 3 N 2.026082 1.479147 0.000000 4 H 2.709057 2.026073 1.017500 0.000000 5 H 1.595718 1.020372 2.045343 2.118048 0.000000 6 H 2.118062 2.045345 1.020373 1.595720 2.554079 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.8541604 24.2128932 22.6587947 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9159280865 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.69D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000958 -0.000553 -0.003763 Rot= 1.000000 0.000036 0.000000 -0.000143 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899572478 A.U. after 8 cycles NFock= 8 Conv=0.99D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001354218 -0.002329855 -0.004047690 2 7 -0.002021983 0.002267344 0.004186963 3 7 -0.000225581 -0.002267287 0.004644173 4 1 0.000745572 0.002329861 -0.004202378 5 1 -0.000166877 0.000441304 -0.000351675 6 1 0.000314651 -0.000441367 -0.000229392 ------------------------------------------------------------------- Cartesian Forces: Max 0.004644173 RMS 0.002374664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005217636 RMS 0.001819729 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 234 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45145 R2 -0.00220 0.26509 R3 0.00183 0.00176 0.44400 R4 0.00592 -0.00220 0.00182 0.45145 R5 0.00183 0.00176 -0.00153 0.00182 0.44399 A1 -0.00660 0.03860 0.00020 -0.00661 0.00020 A2 0.00395 -0.02923 0.01200 0.00395 0.01200 A3 0.01317 0.06546 0.01346 0.01317 0.01346 A4 -0.00660 0.03860 0.00020 -0.00661 0.00020 A5 0.01317 0.06547 0.01346 0.01317 0.01346 A6 0.00395 -0.02923 0.01200 0.00395 0.01201 D1 -0.01305 -0.03932 -0.00539 -0.01305 -0.00539 D2 -0.00156 -0.00611 -0.00056 -0.00156 -0.00056 D3 -0.00156 -0.00612 -0.00055 -0.00156 -0.00055 D4 0.00992 0.02709 0.00428 0.00992 0.00428 A1 A2 A3 A4 A5 A1 0.16661 A2 -0.01671 0.12799 A3 -0.01018 -0.03748 0.17425 A4 0.00661 -0.01671 -0.01019 0.16661 A5 -0.01018 -0.03749 0.01426 -0.01019 0.17426 A6 -0.01670 -0.03201 -0.03749 -0.01670 -0.03749 D1 -0.00053 -0.01314 -0.02231 -0.00052 -0.02232 D2 0.00150 -0.00457 -0.00010 0.00150 -0.00010 D3 0.00151 -0.00457 -0.00011 0.00151 -0.00011 D4 0.00353 0.00400 0.02210 0.00353 0.02211 A6 D1 D2 D3 D4 A6 0.12798 D1 -0.01314 0.03467 D2 -0.00457 0.00296 0.00293 D3 -0.00457 0.00296 0.00063 0.00293 D4 0.00400 -0.02645 -0.00171 -0.00171 0.02532 ITU= 0 Eigenvalues --- 0.02512 0.05980 0.12367 0.16000 0.16000 Eigenvalues --- 0.18952 0.35982 0.44292 0.44553 0.44553 Eigenvalues --- 0.463461000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.64531917D-05 EMin= 2.51190801D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00651852 RMS(Int)= 0.00004609 Iteration 2 RMS(Cart)= 0.00003499 RMS(Int)= 0.00001112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001112 Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92280 0.00026 0.00000 0.00000 0.00000 1.92280 R2 2.79518 0.00075 0.00000 0.00044 0.00044 2.79562 R3 1.92822 0.00019 0.00000 -0.00031 -0.00031 1.92791 R4 1.92280 0.00026 0.00000 0.00000 0.00000 1.92280 R5 1.92822 0.00019 0.00000 -0.00031 -0.00031 1.92791 A1 1.86812 0.00116 0.00000 0.00383 0.00382 1.87194 A2 1.79905 0.00198 0.00000 0.00743 0.00740 1.80645 A3 1.89249 0.00094 0.00000 0.00225 0.00224 1.89473 A4 1.86810 0.00116 0.00000 0.00384 0.00382 1.87193 A5 1.89249 0.00094 0.00000 0.00225 0.00224 1.89473 A6 1.79905 0.00198 0.00000 0.00743 0.00740 1.80646 D1 -2.21657 -0.00522 0.00000 0.00000 0.00000 -2.21657 D2 -0.28653 -0.00198 0.00000 0.01135 0.01136 -0.27517 D3 -0.28653 -0.00198 0.00000 0.01135 0.01136 -0.27517 D4 1.64352 0.00126 0.00000 0.02270 0.02271 1.66623 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.012566 0.001800 NO RMS Displacement 0.006522 0.001200 NO Predicted change in Energy=-1.309784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021870 -1.093367 0.852468 2 7 0 0.167616 -0.176814 0.453296 3 7 0 1.559730 0.176814 0.807591 4 1 0 1.535332 1.093366 1.248780 5 1 0 -0.464193 0.440533 0.963712 6 1 0 1.870673 -0.440532 1.557939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017503 0.000000 3 N 2.028998 1.479378 0.000000 4 H 2.713622 2.028990 1.017503 0.000000 5 H 1.600272 1.020208 2.046994 2.122629 0.000000 6 H 2.122640 2.046994 1.020208 1.600274 2.565342 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0422577 24.2028233 22.6118286 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9019551062 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.73D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000952 -0.002101 0.003743 Rot= 1.000000 0.000138 -0.000000 -0.000543 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899585631 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001359130 -0.001813428 -0.003512635 2 7 -0.001538799 0.002542030 0.003467079 3 7 -0.000305775 -0.002542031 0.003780868 4 1 0.000485359 0.001813409 -0.003734848 5 1 0.000007391 0.000007249 0.000001700 6 1 -0.000007306 -0.000007228 -0.000002165 ------------------------------------------------------------------- Cartesian Forces: Max 0.003780868 RMS 0.002063553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004368997 RMS 0.001494505 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 234 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.32D-05 DEPred=-1.31D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 8.4853D-01 9.1153D-02 Trust test= 1.00D+00 RLast= 3.04D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45143 R2 -0.00217 0.26547 R3 0.00183 0.00184 0.44401 R4 0.00590 -0.00217 0.00183 0.45143 R5 0.00183 0.00184 -0.00151 0.00183 0.44401 A1 -0.00663 0.03874 0.00023 -0.00663 0.00023 A2 0.00391 -0.02920 0.01200 0.00391 0.01200 A3 0.01320 0.06567 0.01350 0.01320 0.01351 A4 -0.00663 0.03874 0.00023 -0.00663 0.00023 A5 0.01320 0.06568 0.01350 0.01320 0.01351 A6 0.00391 -0.02920 0.01200 0.00391 0.01201 D1 -0.01307 -0.03971 -0.00547 -0.01307 -0.00547 D2 -0.00159 -0.00623 -0.00058 -0.00159 -0.00058 D3 -0.00160 -0.00623 -0.00058 -0.00160 -0.00058 D4 0.00988 0.02725 0.00430 0.00988 0.00430 A1 A2 A3 A4 A5 A1 0.16662 A2 -0.01675 0.12792 A3 -0.01009 -0.03745 0.17436 A4 0.00662 -0.01675 -0.01010 0.16662 A5 -0.01010 -0.03745 0.01436 -0.01010 0.17437 A6 -0.01674 -0.03208 -0.03745 -0.01675 -0.03746 D1 -0.00065 -0.01315 -0.02253 -0.00065 -0.02254 D2 0.00143 -0.00461 -0.00015 0.00143 -0.00015 D3 0.00144 -0.00462 -0.00016 0.00144 -0.00016 D4 0.00352 0.00392 0.02222 0.00352 0.02223 A6 D1 D2 D3 D4 A6 0.12791 D1 -0.01315 0.03507 D2 -0.00461 0.00309 0.00294 D3 -0.00462 0.00309 0.00064 0.00294 D4 0.00393 -0.02659 -0.00180 -0.00181 0.02528 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02478 0.05915 0.12388 0.16000 0.16000 Eigenvalues --- 0.18942 0.36049 0.44294 0.44553 0.44553 Eigenvalues --- 0.463451000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.47848876D-02 Quartic linear search produced a step of 0.00485. Iteration 1 RMS(Cart)= 0.00005400 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92280 0.00000 0.00000 0.00000 0.00000 1.92281 R2 2.79562 -0.00000 0.00000 0.00004 0.00004 2.79566 R3 1.92791 0.00000 -0.00000 0.00000 -0.00000 1.92791 R4 1.92280 0.00000 0.00000 0.00000 0.00000 1.92281 R5 1.92791 0.00000 -0.00000 -0.00000 -0.00000 1.92791 A1 1.87194 0.00066 0.00002 -0.00004 -0.00003 1.87191 A2 1.80645 0.00160 0.00004 0.00006 0.00010 1.80655 A3 1.89473 0.00063 0.00001 -0.00008 -0.00006 1.89467 A4 1.87193 0.00066 0.00002 -0.00005 -0.00003 1.87190 A5 1.89473 0.00063 0.00001 -0.00008 -0.00006 1.89467 A6 1.80646 0.00160 0.00004 0.00006 0.00010 1.80655 D1 -2.21657 -0.00437 0.00000 0.00000 0.00000 -2.21657 D2 -0.27517 -0.00192 0.00006 0.00001 0.00007 -0.27510 D3 -0.27517 -0.00192 0.00006 0.00001 0.00007 -0.27510 D4 1.66623 0.00053 0.00011 0.00003 0.00014 1.66637 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000089 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-5.217992D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0202 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0202 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.2542 -DE/DX = 0.0007 ! ! A2 A(1,2,5) 103.5021 -DE/DX = 0.0016 ! ! A3 A(3,2,5) 108.5601 -DE/DX = 0.0006 ! ! A4 A(2,3,4) 107.2536 -DE/DX = 0.0007 ! ! A5 A(2,3,6) 108.5601 -DE/DX = 0.0006 ! ! A6 A(4,3,6) 103.5022 -DE/DX = 0.0016 ! ! D1 D(1,2,3,4) -127.0001 -DE/DX = -0.0044 ! ! D2 D(1,2,3,6) -15.7661 -DE/DX = -0.0019 ! ! D3 D(5,2,3,4) -15.766 -DE/DX = -0.0019 ! ! D4 D(5,2,3,6) 95.4681 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00296131 RMS(Int)= 0.00295799 Iteration 2 RMS(Cart)= 0.00001301 RMS(Int)= 0.00295797 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00295797 Iteration 1 RMS(Cart)= 0.00127446 RMS(Int)= 0.00127588 Iteration 2 RMS(Cart)= 0.00054948 RMS(Int)= 0.00142397 Iteration 3 RMS(Cart)= 0.00023719 RMS(Int)= 0.00156428 Iteration 4 RMS(Cart)= 0.00010244 RMS(Int)= 0.00163526 Iteration 5 RMS(Cart)= 0.00004425 RMS(Int)= 0.00166756 Iteration 6 RMS(Cart)= 0.00001912 RMS(Int)= 0.00168180 Iteration 7 RMS(Cart)= 0.00000826 RMS(Int)= 0.00168800 Iteration 8 RMS(Cart)= 0.00000357 RMS(Int)= 0.00169069 Iteration 9 RMS(Cart)= 0.00000154 RMS(Int)= 0.00169186 Iteration 10 RMS(Cart)= 0.00000067 RMS(Int)= 0.00169236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.020632 -1.090291 0.857806 2 7 0 0.168482 -0.177309 0.450347 3 7 0 1.560380 0.177309 0.804587 4 1 0 1.531693 1.090291 1.252877 5 1 0 -0.461670 0.440292 0.962500 6 1 0 1.869036 -0.440292 1.555669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017508 0.000000 3 N 2.027126 1.479398 0.000000 4 H 2.705684 2.027118 1.017508 0.000000 5 H 1.596296 1.020207 2.045185 2.116675 0.000000 6 H 2.116685 2.045185 1.020208 1.596298 2.561146 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.8835208 24.2105268 22.6443495 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9122179391 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.68D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000954 -0.000578 -0.003749 Rot= 1.000000 0.000038 0.000000 -0.000149 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899442481 A.U. after 8 cycles NFock= 8 Conv=0.88D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001287136 -0.002258805 -0.003822400 2 7 -0.001946539 0.002177679 0.003969573 3 7 -0.000187935 -0.002177743 0.004417221 4 1 0.000696874 0.002258859 -0.003972622 5 1 -0.000166215 0.000437997 -0.000357338 6 1 0.000316680 -0.000437987 -0.000234435 ------------------------------------------------------------------- Cartesian Forces: Max 0.004417221 RMS 0.002260927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004967674 RMS 0.001735065 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 235 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45143 R2 -0.00217 0.26547 R3 0.00183 0.00184 0.44401 R4 0.00590 -0.00217 0.00183 0.45143 R5 0.00183 0.00184 -0.00151 0.00183 0.44401 A1 -0.00663 0.03874 0.00023 -0.00663 0.00023 A2 0.00391 -0.02920 0.01200 0.00391 0.01200 A3 0.01320 0.06567 0.01350 0.01320 0.01351 A4 -0.00663 0.03874 0.00023 -0.00663 0.00023 A5 0.01320 0.06568 0.01350 0.01320 0.01351 A6 0.00391 -0.02920 0.01200 0.00391 0.01201 D1 -0.01307 -0.03971 -0.00547 -0.01307 -0.00547 D2 -0.00159 -0.00623 -0.00058 -0.00159 -0.00058 D3 -0.00160 -0.00623 -0.00058 -0.00160 -0.00058 D4 0.00988 0.02725 0.00430 0.00988 0.00430 A1 A2 A3 A4 A5 A1 0.16662 A2 -0.01675 0.12792 A3 -0.01009 -0.03745 0.17436 A4 0.00662 -0.01675 -0.01010 0.16662 A5 -0.01010 -0.03745 0.01436 -0.01010 0.17437 A6 -0.01674 -0.03208 -0.03745 -0.01675 -0.03746 D1 -0.00065 -0.01315 -0.02253 -0.00065 -0.02254 D2 0.00143 -0.00461 -0.00015 0.00143 -0.00015 D3 0.00144 -0.00462 -0.00016 0.00144 -0.00016 D4 0.00352 0.00392 0.02222 0.00352 0.02223 A6 D1 D2 D3 D4 A6 0.12791 D1 -0.01315 0.03507 D2 -0.00461 0.00309 0.00294 D3 -0.00462 0.00309 0.00064 0.00294 D4 0.00393 -0.02659 -0.00180 -0.00181 0.02528 ITU= 0 Eigenvalues --- 0.02487 0.05972 0.12369 0.16000 0.16000 Eigenvalues --- 0.18946 0.36040 0.44296 0.44553 0.44553 Eigenvalues --- 0.463461000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.67159442D-05 EMin= 2.48739373D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00658997 RMS(Int)= 0.00004718 Iteration 2 RMS(Cart)= 0.00003580 RMS(Int)= 0.00001137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001137 Iteration 1 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92281 0.00026 0.00000 0.00000 0.00000 1.92281 R2 2.79566 0.00074 0.00000 0.00038 0.00038 2.79604 R3 1.92791 0.00019 0.00000 -0.00032 -0.00032 1.92759 R4 1.92281 0.00026 0.00000 0.00000 0.00000 1.92281 R5 1.92791 0.00019 0.00000 -0.00032 -0.00032 1.92759 A1 1.86927 0.00112 0.00000 0.00387 0.00385 1.87312 A2 1.80015 0.00188 0.00000 0.00751 0.00749 1.80764 A3 1.89212 0.00090 0.00000 0.00227 0.00226 1.89438 A4 1.86926 0.00112 0.00000 0.00387 0.00386 1.87311 A5 1.89212 0.00090 0.00000 0.00227 0.00226 1.89438 A6 1.80016 0.00188 0.00000 0.00751 0.00749 1.80764 D1 -2.19912 -0.00497 0.00000 0.00000 0.00000 -2.19912 D2 -0.26743 -0.00187 0.00000 0.01148 0.01149 -0.25594 D3 -0.26743 -0.00187 0.00000 0.01148 0.01149 -0.25594 D4 1.66426 0.00123 0.00000 0.02296 0.02298 1.68724 Item Value Threshold Converged? Maximum Force 0.000742 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.012774 0.001800 NO RMS Displacement 0.006593 0.001200 NO Predicted change in Energy=-1.323548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.022506 -1.092207 0.860014 2 7 0 0.168044 -0.179117 0.453463 3 7 0 1.559274 0.179117 0.807533 4 1 0 1.532287 1.092207 1.255712 5 1 0 -0.465002 0.443337 0.955740 6 1 0 1.875192 -0.443337 1.551324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017510 0.000000 3 N 2.030036 1.479600 0.000000 4 H 2.710281 2.030031 1.017510 0.000000 5 H 1.600894 1.020038 2.046820 2.121362 0.000000 6 H 2.121368 2.046818 1.020038 1.600895 2.572435 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0744774 24.2012405 22.5978450 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8986369495 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.72D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000971 -0.002092 0.003819 Rot= 1.000000 0.000138 -0.000000 -0.000541 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899455775 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001286782 -0.001734011 -0.003285210 2 7 -0.001460929 0.002432518 0.003241486 3 7 -0.000266300 -0.002432617 0.003545555 4 1 0.000440224 0.001734011 -0.003500719 5 1 0.000007118 0.000007441 0.000001154 6 1 -0.000006895 -0.000007341 -0.000002267 ------------------------------------------------------------------- Cartesian Forces: Max 0.003545555 RMS 0.001944068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004109613 RMS 0.001405404 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 235 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.33D-05 DEPred=-1.32D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 8.4853D-01 9.2187D-02 Trust test= 1.00D+00 RLast= 3.07D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45140 R2 -0.00213 0.26588 R3 0.00183 0.00192 0.44403 R4 0.00588 -0.00213 0.00183 0.45140 R5 0.00183 0.00192 -0.00150 0.00183 0.44403 A1 -0.00665 0.03888 0.00025 -0.00665 0.00025 A2 0.00386 -0.02917 0.01200 0.00387 0.01200 A3 0.01323 0.06588 0.01355 0.01323 0.01355 A4 -0.00665 0.03888 0.00025 -0.00665 0.00025 A5 0.01323 0.06589 0.01355 0.01323 0.01355 A6 0.00386 -0.02917 0.01200 0.00387 0.01201 D1 -0.01309 -0.04012 -0.00555 -0.01309 -0.00555 D2 -0.00162 -0.00634 -0.00061 -0.00162 -0.00061 D3 -0.00163 -0.00635 -0.00061 -0.00163 -0.00061 D4 0.00984 0.02743 0.00433 0.00984 0.00433 A1 A2 A3 A4 A5 A1 0.16663 A2 -0.01680 0.12785 A3 -0.01001 -0.03741 0.17446 A4 0.00662 -0.01680 -0.01001 0.16662 A5 -0.01001 -0.03741 0.01447 -0.01001 0.17448 A6 -0.01679 -0.03215 -0.03742 -0.01679 -0.03742 D1 -0.00077 -0.01316 -0.02275 -0.00077 -0.02276 D2 0.00136 -0.00466 -0.00020 0.00137 -0.00020 D3 0.00137 -0.00466 -0.00021 0.00137 -0.00021 D4 0.00351 0.00384 0.02234 0.00351 0.02234 A6 D1 D2 D3 D4 A6 0.12784 D1 -0.01316 0.03547 D2 -0.00466 0.00321 0.00296 D3 -0.00466 0.00322 0.00066 0.00296 D4 0.00385 -0.02674 -0.00190 -0.00190 0.02524 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02453 0.05905 0.12391 0.16000 0.16000 Eigenvalues --- 0.18937 0.36108 0.44298 0.44553 0.44553 Eigenvalues --- 0.463441000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.45324384D-02 Quartic linear search produced a step of 0.00544. Iteration 1 RMS(Cart)= 0.00005457 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92281 0.00000 0.00000 0.00000 0.00000 1.92282 R2 2.79604 -0.00000 0.00000 0.00003 0.00003 2.79607 R3 1.92759 0.00000 -0.00000 -0.00000 -0.00000 1.92759 R4 1.92281 0.00000 0.00000 0.00000 0.00000 1.92282 R5 1.92759 0.00000 -0.00000 -0.00000 -0.00000 1.92759 A1 1.87312 0.00062 0.00002 -0.00004 -0.00002 1.87310 A2 1.80764 0.00150 0.00004 0.00006 0.00010 1.80774 A3 1.89438 0.00059 0.00001 -0.00007 -0.00006 1.89432 A4 1.87311 0.00062 0.00002 -0.00004 -0.00002 1.87309 A5 1.89438 0.00059 0.00001 -0.00007 -0.00006 1.89432 A6 1.80764 0.00150 0.00004 0.00006 0.00010 1.80774 D1 -2.19912 -0.00411 0.00000 0.00000 0.00000 -2.19912 D2 -0.25594 -0.00180 0.00006 0.00001 0.00008 -0.25586 D3 -0.25594 -0.00180 0.00006 0.00001 0.00008 -0.25586 D4 1.68724 0.00050 0.00013 0.00003 0.00015 1.68739 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000090 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-5.014331D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4796 -DE/DX = 0.0 ! ! R3 R(2,5) 1.02 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.02 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.322 -DE/DX = 0.0006 ! ! A2 A(1,2,5) 103.5702 -DE/DX = 0.0015 ! ! A3 A(3,2,5) 108.5399 -DE/DX = 0.0006 ! ! A4 A(2,3,4) 107.3216 -DE/DX = 0.0006 ! ! A5 A(2,3,6) 108.5398 -DE/DX = 0.0006 ! ! A6 A(4,3,6) 103.5703 -DE/DX = 0.0015 ! ! D1 D(1,2,3,4) -126.0001 -DE/DX = -0.0041 ! ! D2 D(1,2,3,6) -14.6644 -DE/DX = -0.0018 ! ! D3 D(5,2,3,4) -14.6643 -DE/DX = -0.0018 ! ! D4 D(5,2,3,6) 96.6714 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00296232 RMS(Int)= 0.00295695 Iteration 2 RMS(Cart)= 0.00001304 RMS(Int)= 0.00295693 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00295693 Iteration 1 RMS(Cart)= 0.00127399 RMS(Int)= 0.00127454 Iteration 2 RMS(Cart)= 0.00054889 RMS(Int)= 0.00142244 Iteration 3 RMS(Cart)= 0.00023677 RMS(Int)= 0.00156248 Iteration 4 RMS(Cart)= 0.00010219 RMS(Int)= 0.00163327 Iteration 5 RMS(Cart)= 0.00004411 RMS(Int)= 0.00166545 Iteration 6 RMS(Cart)= 0.00001904 RMS(Int)= 0.00167963 Iteration 7 RMS(Cart)= 0.00000822 RMS(Int)= 0.00168581 Iteration 8 RMS(Cart)= 0.00000355 RMS(Int)= 0.00168848 Iteration 9 RMS(Cart)= 0.00000153 RMS(Int)= 0.00168964 Iteration 10 RMS(Cart)= 0.00000066 RMS(Int)= 0.00169014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021264 -1.089085 0.865334 2 7 0 0.168915 -0.179633 0.450528 3 7 0 1.559912 0.179633 0.804538 4 1 0 1.528652 1.089085 1.259791 5 1 0 -0.462499 0.443082 0.954531 6 1 0 1.873572 -0.443082 1.549065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017515 0.000000 3 N 2.028166 1.479617 0.000000 4 H 2.702269 2.028161 1.017515 0.000000 5 H 1.596928 1.020038 2.045006 2.115463 0.000000 6 H 2.115469 2.045005 1.020038 1.596930 2.568265 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.9158237 24.2088410 22.6305346 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9089278278 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.68D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000951 -0.000603 -0.003736 Rot= 1.000000 0.000040 0.000000 -0.000156 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899320680 A.U. after 8 cycles NFock= 8 Conv=0.79D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001215902 -0.002179505 -0.003590497 2 7 -0.001865875 0.002076722 0.003745691 3 7 -0.000151770 -0.002076898 0.004182059 4 1 0.000648655 0.002179601 -0.003735079 5 1 -0.000165532 0.000434517 -0.000362837 6 1 0.000318620 -0.000434437 -0.000239337 ------------------------------------------------------------------- Cartesian Forces: Max 0.004182059 RMS 0.002142021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004707117 RMS 0.001646984 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 236 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45140 R2 -0.00213 0.26588 R3 0.00183 0.00192 0.44403 R4 0.00588 -0.00213 0.00183 0.45140 R5 0.00183 0.00192 -0.00150 0.00183 0.44403 A1 -0.00665 0.03888 0.00025 -0.00665 0.00025 A2 0.00386 -0.02917 0.01200 0.00387 0.01200 A3 0.01323 0.06588 0.01355 0.01323 0.01355 A4 -0.00665 0.03888 0.00025 -0.00665 0.00025 A5 0.01323 0.06589 0.01355 0.01323 0.01355 A6 0.00386 -0.02917 0.01200 0.00387 0.01201 D1 -0.01309 -0.04012 -0.00555 -0.01309 -0.00555 D2 -0.00162 -0.00634 -0.00061 -0.00162 -0.00061 D3 -0.00163 -0.00635 -0.00061 -0.00163 -0.00061 D4 0.00984 0.02743 0.00433 0.00984 0.00433 A1 A2 A3 A4 A5 A1 0.16663 A2 -0.01680 0.12785 A3 -0.01001 -0.03741 0.17446 A4 0.00662 -0.01680 -0.01001 0.16662 A5 -0.01001 -0.03741 0.01447 -0.01001 0.17448 A6 -0.01679 -0.03215 -0.03742 -0.01679 -0.03742 D1 -0.00077 -0.01316 -0.02275 -0.00077 -0.02276 D2 0.00136 -0.00466 -0.00020 0.00137 -0.00020 D3 0.00137 -0.00466 -0.00021 0.00137 -0.00021 D4 0.00351 0.00384 0.02234 0.00351 0.02234 A6 D1 D2 D3 D4 A6 0.12784 D1 -0.01316 0.03547 D2 -0.00466 0.00321 0.00296 D3 -0.00466 0.00322 0.00066 0.00296 D4 0.00385 -0.02674 -0.00190 -0.00190 0.02524 ITU= 0 Eigenvalues --- 0.02462 0.05962 0.12372 0.16000 0.16000 Eigenvalues --- 0.18941 0.36099 0.44300 0.44553 0.44553 Eigenvalues --- 0.463451000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.69703299D-05 EMin= 2.46212832D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00666180 RMS(Int)= 0.00004829 Iteration 2 RMS(Cart)= 0.00003663 RMS(Int)= 0.00001163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001163 Iteration 1 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92282 0.00026 0.00000 0.00000 0.00000 1.92283 R2 2.79607 0.00074 0.00000 0.00032 0.00032 2.79639 R3 1.92759 0.00019 0.00000 -0.00033 -0.00033 1.92726 R4 1.92282 0.00026 0.00000 0.00000 0.00000 1.92283 R5 1.92759 0.00019 0.00000 -0.00033 -0.00033 1.92726 A1 1.87046 0.00108 0.00000 0.00390 0.00389 1.87434 A2 1.80136 0.00179 0.00000 0.00760 0.00757 1.80892 A3 1.89177 0.00087 0.00000 0.00229 0.00228 1.89404 A4 1.87045 0.00108 0.00000 0.00390 0.00389 1.87434 A5 1.89176 0.00087 0.00000 0.00229 0.00227 1.89404 A6 1.80136 0.00179 0.00000 0.00760 0.00757 1.80892 D1 -2.18166 -0.00471 0.00000 0.00000 0.00000 -2.18166 D2 -0.24820 -0.00175 0.00000 0.01161 0.01162 -0.23658 D3 -0.24820 -0.00175 0.00000 0.01161 0.01162 -0.23657 D4 1.68527 0.00121 0.00000 0.02323 0.02324 1.70851 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.012984 0.001800 NO RMS Displacement 0.006665 0.001200 NO Predicted change in Energy=-1.336957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.023179 -1.090998 0.867579 2 7 0 0.168481 -0.181429 0.453709 3 7 0 1.558772 0.181429 0.807540 4 1 0 1.529264 1.090998 1.262679 5 1 0 -0.465822 0.446103 0.947660 6 1 0 1.879773 -0.446104 1.544618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017516 0.000000 3 N 2.031070 1.479788 0.000000 4 H 2.706897 2.031067 1.017516 0.000000 5 H 1.601570 1.019865 2.046623 2.120258 0.000000 6 H 2.120259 2.046620 1.019864 1.601571 2.579575 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1096573 24.2003662 22.5845321 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8957580440 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.71D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000991 -0.002083 0.003896 Rot= 1.000000 0.000137 -0.000000 -0.000538 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899334112 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001210164 -0.001646350 -0.003051516 2 7 -0.001377732 0.002311263 0.003009921 3 7 -0.000228654 -0.002311450 0.003302435 4 1 0.000395842 0.001646373 -0.003259042 5 1 0.000006828 0.000007600 0.000000583 6 1 -0.000006448 -0.000007435 -0.000002381 ------------------------------------------------------------------- Cartesian Forces: Max 0.003302435 RMS 0.001819285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003839835 RMS 0.001312770 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 236 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.34D-05 DEPred=-1.34D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 8.4853D-01 9.3231D-02 Trust test= 1.00D+00 RLast= 3.11D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45138 R2 -0.00209 0.26630 R3 0.00183 0.00200 0.44404 R4 0.00585 -0.00209 0.00183 0.45138 R5 0.00183 0.00201 -0.00148 0.00183 0.44404 A1 -0.00667 0.03903 0.00027 -0.00668 0.00027 A2 0.00382 -0.02913 0.01199 0.00382 0.01200 A3 0.01325 0.06610 0.01359 0.01326 0.01360 A4 -0.00667 0.03902 0.00027 -0.00668 0.00027 A5 0.01326 0.06610 0.01359 0.01326 0.01360 A6 0.00382 -0.02913 0.01200 0.00383 0.01201 D1 -0.01311 -0.04054 -0.00562 -0.01311 -0.00563 D2 -0.00165 -0.00646 -0.00064 -0.00165 -0.00064 D3 -0.00166 -0.00646 -0.00064 -0.00166 -0.00064 D4 0.00980 0.02762 0.00435 0.00980 0.00435 A1 A2 A3 A4 A5 A1 0.16663 A2 -0.01684 0.12778 A3 -0.00992 -0.03738 0.17457 A4 0.00663 -0.01685 -0.00993 0.16663 A5 -0.00993 -0.03738 0.01457 -0.00993 0.17458 A6 -0.01683 -0.03223 -0.03738 -0.01684 -0.03739 D1 -0.00089 -0.01317 -0.02297 -0.00089 -0.02298 D2 0.00130 -0.00470 -0.00026 0.00130 -0.00026 D3 0.00131 -0.00470 -0.00026 0.00131 -0.00026 D4 0.00350 0.00376 0.02245 0.00350 0.02246 A6 D1 D2 D3 D4 A6 0.12777 D1 -0.01317 0.03587 D2 -0.00470 0.00334 0.00298 D3 -0.00470 0.00335 0.00068 0.00298 D4 0.00376 -0.02688 -0.00199 -0.00199 0.02520 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02427 0.05895 0.12394 0.16000 0.16000 Eigenvalues --- 0.18931 0.36168 0.44302 0.44553 0.44553 Eigenvalues --- 0.463441000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.42727631D-02 Quartic linear search produced a step of 0.00606. Iteration 1 RMS(Cart)= 0.00005574 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 R2 2.79639 -0.00000 0.00000 0.00002 0.00003 2.79642 R3 1.92726 0.00000 -0.00000 -0.00000 -0.00000 1.92726 R4 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 R5 1.92726 0.00000 -0.00000 -0.00000 -0.00000 1.92726 A1 1.87434 0.00058 0.00002 -0.00004 -0.00002 1.87433 A2 1.80892 0.00140 0.00005 0.00006 0.00010 1.80903 A3 1.89404 0.00055 0.00001 -0.00007 -0.00005 1.89399 A4 1.87434 0.00058 0.00002 -0.00004 -0.00002 1.87432 A5 1.89404 0.00055 0.00001 -0.00007 -0.00005 1.89398 A6 1.80892 0.00140 0.00005 0.00006 0.00010 1.80903 D1 -2.18166 -0.00384 0.00000 0.00000 0.00000 -2.18166 D2 -0.23658 -0.00168 0.00007 0.00001 0.00009 -0.23649 D3 -0.23657 -0.00168 0.00007 0.00002 0.00009 -0.23649 D4 1.70851 0.00047 0.00014 0.00003 0.00017 1.70868 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-4.761275D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4798 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0199 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0199 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.392 -DE/DX = 0.0006 ! ! A2 A(1,2,5) 103.6436 -DE/DX = 0.0014 ! ! A3 A(3,2,5) 108.5206 -DE/DX = 0.0006 ! ! A4 A(2,3,4) 107.3918 -DE/DX = 0.0006 ! ! A5 A(2,3,6) 108.5204 -DE/DX = 0.0006 ! ! A6 A(4,3,6) 103.6437 -DE/DX = 0.0014 ! ! D1 D(1,2,3,4) -125.0001 -DE/DX = -0.0038 ! ! D2 D(1,2,3,6) -13.5548 -DE/DX = -0.0017 ! ! D3 D(5,2,3,4) -13.5547 -DE/DX = -0.0017 ! ! D4 D(5,2,3,6) 97.8906 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00296334 RMS(Int)= 0.00295583 Iteration 2 RMS(Cart)= 0.00001307 RMS(Int)= 0.00295581 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00295581 Iteration 1 RMS(Cart)= 0.00127345 RMS(Int)= 0.00127310 Iteration 2 RMS(Cart)= 0.00054825 RMS(Int)= 0.00142080 Iteration 3 RMS(Cart)= 0.00023631 RMS(Int)= 0.00156054 Iteration 4 RMS(Cart)= 0.00010191 RMS(Int)= 0.00163112 Iteration 5 RMS(Cart)= 0.00004396 RMS(Int)= 0.00166318 Iteration 6 RMS(Cart)= 0.00001896 RMS(Int)= 0.00167730 Iteration 7 RMS(Cart)= 0.00000818 RMS(Int)= 0.00168344 Iteration 8 RMS(Cart)= 0.00000353 RMS(Int)= 0.00168610 Iteration 9 RMS(Cart)= 0.00000152 RMS(Int)= 0.00168725 Iteration 10 RMS(Cart)= 0.00000066 RMS(Int)= 0.00168774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021933 -1.087831 0.872881 2 7 0 0.169358 -0.181965 0.450787 3 7 0 1.559399 0.181965 0.804554 4 1 0 1.525635 1.087831 1.266740 5 1 0 -0.463338 0.445834 0.946454 6 1 0 1.878169 -0.445834 1.542371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017521 0.000000 3 N 2.029203 1.479801 0.000000 4 H 2.698814 2.029199 1.017521 0.000000 5 H 1.597616 1.019864 2.044805 2.114416 0.000000 6 H 2.114418 2.044802 1.019863 1.597617 2.575431 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.9510779 24.2078726 22.6173890 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9060781117 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.67D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000947 -0.000627 -0.003722 Rot= 1.000000 0.000041 0.000000 -0.000162 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899207390 A.U. after 8 cycles NFock= 8 Conv=0.88D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001140473 -0.002091834 -0.003352309 2 7 -0.001779891 0.001964255 0.003515639 3 7 -0.000117327 -0.001964527 0.003938915 4 1 0.000601104 0.002091966 -0.003489998 5 1 -0.000164829 0.000430858 -0.000368152 6 1 0.000320470 -0.000430717 -0.000244095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003938915 RMS 0.002018009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004436083 RMS 0.001555579 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 237 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45138 R2 -0.00209 0.26630 R3 0.00183 0.00200 0.44404 R4 0.00585 -0.00209 0.00183 0.45138 R5 0.00183 0.00201 -0.00148 0.00183 0.44404 A1 -0.00667 0.03903 0.00027 -0.00668 0.00027 A2 0.00382 -0.02913 0.01199 0.00382 0.01200 A3 0.01325 0.06610 0.01359 0.01326 0.01360 A4 -0.00667 0.03902 0.00027 -0.00668 0.00027 A5 0.01326 0.06610 0.01359 0.01326 0.01360 A6 0.00382 -0.02913 0.01200 0.00383 0.01201 D1 -0.01311 -0.04054 -0.00562 -0.01311 -0.00563 D2 -0.00165 -0.00646 -0.00064 -0.00165 -0.00064 D3 -0.00166 -0.00646 -0.00064 -0.00166 -0.00064 D4 0.00980 0.02762 0.00435 0.00980 0.00435 A1 A2 A3 A4 A5 A1 0.16663 A2 -0.01684 0.12778 A3 -0.00992 -0.03738 0.17457 A4 0.00663 -0.01685 -0.00993 0.16663 A5 -0.00993 -0.03738 0.01457 -0.00993 0.17458 A6 -0.01683 -0.03223 -0.03738 -0.01684 -0.03739 D1 -0.00089 -0.01317 -0.02297 -0.00089 -0.02298 D2 0.00130 -0.00470 -0.00026 0.00130 -0.00026 D3 0.00131 -0.00470 -0.00026 0.00131 -0.00026 D4 0.00350 0.00376 0.02245 0.00350 0.02246 A6 D1 D2 D3 D4 A6 0.12777 D1 -0.01317 0.03587 D2 -0.00470 0.00334 0.00298 D3 -0.00470 0.00335 0.00068 0.00298 D4 0.00376 -0.02688 -0.00199 -0.00199 0.02520 ITU= 0 Eigenvalues --- 0.02436 0.05952 0.12376 0.16000 0.16000 Eigenvalues --- 0.18935 0.36160 0.44304 0.44553 0.44553 Eigenvalues --- 0.463451000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.72153405D-05 EMin= 2.43613655D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00673392 RMS(Int)= 0.00004943 Iteration 2 RMS(Cart)= 0.00003749 RMS(Int)= 0.00001190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001190 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92284 0.00026 0.00000 0.00000 0.00000 1.92284 R2 2.79642 0.00073 0.00000 0.00026 0.00026 2.79668 R3 1.92726 0.00019 0.00000 -0.00033 -0.00033 1.92693 R4 1.92284 0.00026 0.00000 0.00000 0.00000 1.92284 R5 1.92726 0.00019 0.00000 -0.00034 -0.00034 1.92693 A1 1.87169 0.00103 0.00000 0.00393 0.00392 1.87561 A2 1.80265 0.00168 0.00000 0.00768 0.00765 1.81030 A3 1.89143 0.00083 0.00000 0.00231 0.00229 1.89372 A4 1.87168 0.00103 0.00000 0.00394 0.00392 1.87560 A5 1.89142 0.00083 0.00000 0.00230 0.00229 1.89372 A6 1.80265 0.00168 0.00000 0.00768 0.00765 1.81030 D1 -2.16421 -0.00444 0.00000 0.00000 -0.00000 -2.16421 D2 -0.22883 -0.00163 0.00000 0.01175 0.01176 -0.21707 D3 -0.22883 -0.00163 0.00000 0.01175 0.01176 -0.21707 D4 1.70656 0.00118 0.00000 0.02349 0.02351 1.73007 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.013196 0.001800 NO RMS Displacement 0.006737 0.001200 NO Predicted change in Energy=-1.349962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.023891 -1.089740 0.875165 2 7 0 0.168927 -0.183749 0.454035 3 7 0 1.558224 0.183749 0.807613 4 1 0 1.526264 1.089740 1.269682 5 1 0 -0.466649 0.448830 0.939471 6 1 0 1.884413 -0.448831 1.537820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017521 0.000000 3 N 2.032099 1.479939 0.000000 4 H 2.703471 2.032097 1.017521 0.000000 5 H 1.602301 1.019686 2.046404 2.119318 0.000000 6 H 2.119316 2.046400 1.019686 1.602301 2.586757 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1478076 24.2002357 22.5719295 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8933387263 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.71D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001010 -0.002073 0.003974 Rot= 1.000000 0.000136 -0.000000 -0.000536 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899220954 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001129247 -0.001550344 -0.002811908 2 7 -0.001289127 0.002178076 0.002772746 3 7 -0.000193091 -0.002178339 0.003051764 4 1 0.000352408 0.001550401 -0.003010088 5 1 0.000006522 0.000007716 -0.000000001 6 1 -0.000005958 -0.000007511 -0.000002514 ------------------------------------------------------------------- Cartesian Forces: Max 0.003051764 RMS 0.001689248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003559815 RMS 0.001216662 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 237 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.36D-05 DEPred=-1.35D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 8.4853D-01 9.4283D-02 Trust test= 1.00D+00 RLast= 3.14D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45136 R2 -0.00205 0.26675 R3 0.00183 0.00209 0.44406 R4 0.00583 -0.00205 0.00183 0.45135 R5 0.00183 0.00209 -0.00147 0.00183 0.44406 A1 -0.00669 0.03918 0.00029 -0.00670 0.00029 A2 0.00378 -0.02909 0.01199 0.00378 0.01200 A3 0.01328 0.06632 0.01363 0.01328 0.01364 A4 -0.00669 0.03918 0.00029 -0.00670 0.00029 A5 0.01328 0.06632 0.01363 0.01329 0.01364 A6 0.00378 -0.02908 0.01199 0.00378 0.01200 D1 -0.01313 -0.04097 -0.00570 -0.01313 -0.00571 D2 -0.00168 -0.00657 -0.00066 -0.00168 -0.00067 D3 -0.00169 -0.00658 -0.00066 -0.00169 -0.00066 D4 0.00976 0.02782 0.00437 0.00976 0.00438 A1 A2 A3 A4 A5 A1 0.16663 A2 -0.01689 0.12770 A3 -0.00984 -0.03735 0.17467 A4 0.00663 -0.01690 -0.00984 0.16663 A5 -0.00984 -0.03735 0.01468 -0.00985 0.17468 A6 -0.01688 -0.03231 -0.03735 -0.01689 -0.03736 D1 -0.00101 -0.01317 -0.02319 -0.00101 -0.02319 D2 0.00124 -0.00474 -0.00031 0.00124 -0.00031 D3 0.00124 -0.00475 -0.00031 0.00124 -0.00031 D4 0.00348 0.00367 0.02256 0.00349 0.02257 A6 D1 D2 D3 D4 A6 0.12769 D1 -0.01317 0.03627 D2 -0.00474 0.00347 0.00299 D3 -0.00475 0.00348 0.00069 0.00299 D4 0.00368 -0.02702 -0.00208 -0.00209 0.02515 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02401 0.05884 0.12398 0.16000 0.16000 Eigenvalues --- 0.18927 0.36230 0.44306 0.44553 0.44553 Eigenvalues --- 0.463431000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.40062262D-02 Quartic linear search produced a step of 0.00670. Iteration 1 RMS(Cart)= 0.00005754 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92284 0.00000 0.00000 0.00000 0.00000 1.92284 R2 2.79668 -0.00000 0.00000 0.00002 0.00002 2.79670 R3 1.92693 0.00000 -0.00000 -0.00000 -0.00000 1.92693 R4 1.92284 0.00000 0.00000 0.00000 0.00000 1.92284 R5 1.92693 0.00000 -0.00000 -0.00000 -0.00000 1.92692 A1 1.87561 0.00054 0.00003 -0.00004 -0.00001 1.87560 A2 1.81030 0.00130 0.00005 0.00005 0.00011 1.81041 A3 1.89372 0.00051 0.00002 -0.00006 -0.00005 1.89367 A4 1.87560 0.00054 0.00003 -0.00004 -0.00001 1.87559 A5 1.89372 0.00051 0.00002 -0.00006 -0.00005 1.89367 A6 1.81030 0.00130 0.00005 0.00005 0.00011 1.81041 D1 -2.16421 -0.00356 -0.00000 0.00000 0.00000 -2.16421 D2 -0.21707 -0.00156 0.00008 0.00002 0.00009 -0.21698 D3 -0.21707 -0.00156 0.00008 0.00002 0.00010 -0.21698 D4 1.73007 0.00044 0.00016 0.00003 0.00019 1.73026 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-4.453886D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4799 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0197 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0197 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.4643 -DE/DX = 0.0005 ! ! A2 A(1,2,5) 103.7226 -DE/DX = 0.0013 ! ! A3 A(3,2,5) 108.5023 -DE/DX = 0.0005 ! ! A4 A(2,3,4) 107.4642 -DE/DX = 0.0005 ! ! A5 A(2,3,6) 108.502 -DE/DX = 0.0005 ! ! A6 A(4,3,6) 103.7227 -DE/DX = 0.0013 ! ! D1 D(1,2,3,4) -124.0001 -DE/DX = -0.0036 ! ! D2 D(1,2,3,6) -12.4374 -DE/DX = -0.0016 ! ! D3 D(5,2,3,4) -12.4372 -DE/DX = -0.0016 ! ! D4 D(5,2,3,6) 99.1255 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00296438 RMS(Int)= 0.00295463 Iteration 2 RMS(Cart)= 0.00001309 RMS(Int)= 0.00295460 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00295460 Iteration 1 RMS(Cart)= 0.00127285 RMS(Int)= 0.00127154 Iteration 2 RMS(Cart)= 0.00054754 RMS(Int)= 0.00141905 Iteration 3 RMS(Cart)= 0.00023582 RMS(Int)= 0.00155846 Iteration 4 RMS(Cart)= 0.00010162 RMS(Int)= 0.00162881 Iteration 5 RMS(Cart)= 0.00004380 RMS(Int)= 0.00166075 Iteration 6 RMS(Cart)= 0.00001888 RMS(Int)= 0.00167480 Iteration 7 RMS(Cart)= 0.00000814 RMS(Int)= 0.00168090 Iteration 8 RMS(Cart)= 0.00000351 RMS(Int)= 0.00168354 Iteration 9 RMS(Cart)= 0.00000151 RMS(Int)= 0.00168468 Iteration 10 RMS(Cart)= 0.00000065 RMS(Int)= 0.00168517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.022642 -1.086527 0.880447 2 7 0 0.169810 -0.184306 0.451126 3 7 0 1.558840 0.184306 0.804636 4 1 0 1.522642 1.086527 1.273725 5 1 0 -0.464186 0.448546 0.938267 6 1 0 1.882825 -0.448547 1.535585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017526 0.000000 3 N 2.030234 1.479949 0.000000 4 H 2.695317 2.030232 1.017526 0.000000 5 H 1.598360 1.019685 2.044582 2.113537 0.000000 6 H 2.113535 2.044577 1.019684 1.598360 2.582640 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 138.9892927 24.2076565 22.6049523 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9036889154 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.67D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000944 -0.000652 -0.003708 Rot= 1.000000 0.000043 -0.000000 -0.000168 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899102917 A.U. after 8 cycles NFock= 8 Conv=0.81D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001060816 -0.001995695 -0.003108189 2 7 -0.001688491 0.001840088 0.003279767 3 7 -0.000084855 -0.001840434 0.003688050 4 1 0.000554413 0.001995851 -0.003237657 5 1 -0.000164111 0.000427014 -0.000373259 6 1 0.000322228 -0.000426825 -0.000248712 ------------------------------------------------------------------- Cartesian Forces: Max 0.003688050 RMS 0.001888982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004154723 RMS 0.001460970 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 238 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45136 R2 -0.00205 0.26675 R3 0.00183 0.00209 0.44406 R4 0.00583 -0.00205 0.00183 0.45135 R5 0.00183 0.00209 -0.00147 0.00183 0.44406 A1 -0.00669 0.03918 0.00029 -0.00670 0.00029 A2 0.00378 -0.02909 0.01199 0.00378 0.01200 A3 0.01328 0.06632 0.01363 0.01328 0.01364 A4 -0.00669 0.03918 0.00029 -0.00670 0.00029 A5 0.01328 0.06632 0.01363 0.01329 0.01364 A6 0.00378 -0.02908 0.01199 0.00378 0.01200 D1 -0.01313 -0.04097 -0.00570 -0.01313 -0.00571 D2 -0.00168 -0.00657 -0.00066 -0.00168 -0.00067 D3 -0.00169 -0.00658 -0.00066 -0.00169 -0.00066 D4 0.00976 0.02782 0.00437 0.00976 0.00438 A1 A2 A3 A4 A5 A1 0.16663 A2 -0.01689 0.12770 A3 -0.00984 -0.03735 0.17467 A4 0.00663 -0.01690 -0.00984 0.16663 A5 -0.00984 -0.03735 0.01468 -0.00985 0.17468 A6 -0.01688 -0.03231 -0.03735 -0.01689 -0.03736 D1 -0.00101 -0.01317 -0.02319 -0.00101 -0.02319 D2 0.00124 -0.00474 -0.00031 0.00124 -0.00031 D3 0.00124 -0.00475 -0.00031 0.00124 -0.00031 D4 0.00348 0.00367 0.02256 0.00349 0.02257 A6 D1 D2 D3 D4 A6 0.12769 D1 -0.01317 0.03627 D2 -0.00474 0.00347 0.00299 D3 -0.00475 0.00348 0.00069 0.00299 D4 0.00368 -0.02702 -0.00208 -0.00209 0.02515 ITU= 0 Eigenvalues --- 0.02409 0.05941 0.12380 0.16000 0.16000 Eigenvalues --- 0.18930 0.36222 0.44308 0.44553 0.44553 Eigenvalues --- 0.463451000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.74497620D-05 EMin= 2.40945481D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00680622 RMS(Int)= 0.00005058 Iteration 2 RMS(Cart)= 0.00003836 RMS(Int)= 0.00001217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001217 Iteration 1 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92284 0.00026 0.00000 0.00000 0.00000 1.92284 R2 2.79670 0.00072 0.00000 0.00020 0.00020 2.79689 R3 1.92693 0.00019 0.00000 -0.00034 -0.00034 1.92658 R4 1.92285 0.00026 0.00000 0.00000 0.00000 1.92285 R5 1.92692 0.00019 0.00000 -0.00034 -0.00034 1.92658 A1 1.87295 0.00099 0.00000 0.00397 0.00395 1.87691 A2 1.80404 0.00158 0.00000 0.00776 0.00773 1.81177 A3 1.89111 0.00079 0.00000 0.00233 0.00231 1.89342 A4 1.87295 0.00099 0.00000 0.00397 0.00396 1.87691 A5 1.89110 0.00079 0.00000 0.00232 0.00231 1.89341 A6 1.80405 0.00158 0.00000 0.00776 0.00773 1.81177 D1 -2.14676 -0.00415 0.00000 0.00000 -0.00000 -2.14676 D2 -0.20932 -0.00151 0.00000 0.01188 0.01189 -0.19743 D3 -0.20932 -0.00151 0.00000 0.01188 0.01189 -0.19743 D4 1.72812 0.00114 0.00000 0.02376 0.02378 1.75190 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.013409 0.001800 NO RMS Displacement 0.006809 0.001200 NO Predicted change in Energy=-1.362505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.024641 -1.088432 0.882770 2 7 0 0.169382 -0.186075 0.454442 3 7 0 1.557630 0.186076 0.807752 4 1 0 1.523290 1.088432 1.276722 5 1 0 -0.467483 0.451515 0.931171 6 1 0 1.889112 -0.451516 1.530928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017526 0.000000 3 N 2.033120 1.480053 0.000000 4 H 2.700005 2.033120 1.017526 0.000000 5 H 1.603088 1.019504 2.046160 2.118548 0.000000 6 H 2.118542 2.046155 1.019503 1.603087 2.593976 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1889377 24.2008830 22.5600774 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8913990433 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.71D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001031 -0.002062 0.004053 Rot= 1.000000 0.000136 -0.000000 -0.000533 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899116609 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001043999 -0.001445937 -0.002566758 2 7 -0.001194984 0.002032814 0.002530325 3 7 -0.000159865 -0.002033112 0.002793880 4 1 0.000310111 0.001446001 -0.002754182 5 1 0.000006174 0.000007795 -0.000000577 6 1 -0.000005434 -0.000007561 -0.000002689 ------------------------------------------------------------------- Cartesian Forces: Max 0.002793880 RMS 0.001554017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003269741 RMS 0.001117155 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 238 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.37D-05 DEPred=-1.36D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 8.4853D-01 9.5340D-02 Trust test= 1.00D+00 RLast= 3.18D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45133 R2 -0.00200 0.26721 R3 0.00183 0.00218 0.44407 R4 0.00581 -0.00200 0.00183 0.45133 R5 0.00184 0.00218 -0.00145 0.00183 0.44407 A1 -0.00672 0.03934 0.00030 -0.00672 0.00031 A2 0.00373 -0.02904 0.01198 0.00373 0.01199 A3 0.01331 0.06653 0.01367 0.01331 0.01368 A4 -0.00671 0.03934 0.00031 -0.00672 0.00031 A5 0.01331 0.06653 0.01367 0.01331 0.01368 A6 0.00373 -0.02904 0.01199 0.00374 0.01200 D1 -0.01314 -0.04142 -0.00577 -0.01314 -0.00578 D2 -0.00171 -0.00669 -0.00069 -0.00171 -0.00069 D3 -0.00172 -0.00669 -0.00069 -0.00172 -0.00069 D4 0.00972 0.02804 0.00439 0.00971 0.00440 A1 A2 A3 A4 A5 A1 0.16663 A2 -0.01695 0.12761 A3 -0.00976 -0.03732 0.17478 A4 0.00663 -0.01695 -0.00976 0.16663 A5 -0.00977 -0.03732 0.01478 -0.00977 0.17478 A6 -0.01694 -0.03239 -0.03732 -0.01694 -0.03733 D1 -0.00112 -0.01316 -0.02340 -0.00112 -0.02340 D2 0.00117 -0.00479 -0.00036 0.00117 -0.00036 D3 0.00118 -0.00479 -0.00037 0.00118 -0.00037 D4 0.00347 0.00358 0.02267 0.00347 0.02268 A6 D1 D2 D3 D4 A6 0.12761 D1 -0.01316 0.03667 D2 -0.00479 0.00360 0.00301 D3 -0.00479 0.00360 0.00071 0.00301 D4 0.00359 -0.02716 -0.00218 -0.00218 0.02511 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02373 0.05872 0.12403 0.16000 0.16000 Eigenvalues --- 0.18922 0.36293 0.44310 0.44553 0.44553 Eigenvalues --- 0.463431000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.37331821D-02 Quartic linear search produced a step of 0.00735. Iteration 1 RMS(Cart)= 0.00006000 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92284 0.00000 0.00000 0.00000 0.00000 1.92285 R2 2.79689 -0.00000 0.00000 0.00001 0.00001 2.79691 R3 1.92658 0.00000 -0.00000 -0.00000 -0.00000 1.92658 R4 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 R5 1.92658 0.00000 -0.00000 -0.00000 -0.00000 1.92658 A1 1.87691 0.00049 0.00003 -0.00003 -0.00000 1.87690 A2 1.81177 0.00119 0.00006 0.00005 0.00011 1.81188 A3 1.89342 0.00047 0.00002 -0.00006 -0.00004 1.89338 A4 1.87691 0.00049 0.00003 -0.00003 -0.00000 1.87690 A5 1.89341 0.00047 0.00002 -0.00006 -0.00004 1.89337 A6 1.81177 0.00119 0.00006 0.00005 0.00011 1.81188 D1 -2.14676 -0.00327 -0.00000 0.00000 0.00000 -2.14676 D2 -0.19743 -0.00143 0.00009 0.00002 0.00010 -0.19733 D3 -0.19743 -0.00143 0.00009 0.00002 0.00010 -0.19732 D4 1.75190 0.00041 0.00017 0.00003 0.00021 1.75211 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000094 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-4.087781D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4801 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0195 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0195 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.5388 -DE/DX = 0.0005 ! ! A2 A(1,2,5) 103.807 -DE/DX = 0.0012 ! ! A3 A(3,2,5) 108.4851 -DE/DX = 0.0005 ! ! A4 A(2,3,4) 107.5387 -DE/DX = 0.0005 ! ! A5 A(2,3,6) 108.4847 -DE/DX = 0.0005 ! ! A6 A(4,3,6) 103.807 -DE/DX = 0.0012 ! ! D1 D(1,2,3,4) -123.0001 -DE/DX = -0.0033 ! ! D2 D(1,2,3,6) -11.3119 -DE/DX = -0.0014 ! ! D3 D(5,2,3,4) -11.3117 -DE/DX = -0.0014 ! ! D4 D(5,2,3,6) 100.3765 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00296543 RMS(Int)= 0.00295334 Iteration 2 RMS(Cart)= 0.00001312 RMS(Int)= 0.00295331 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00295331 Iteration 1 RMS(Cart)= 0.00127217 RMS(Int)= 0.00126989 Iteration 2 RMS(Cart)= 0.00054678 RMS(Int)= 0.00141716 Iteration 3 RMS(Cart)= 0.00023529 RMS(Int)= 0.00155624 Iteration 4 RMS(Cart)= 0.00010130 RMS(Int)= 0.00162635 Iteration 5 RMS(Cart)= 0.00004362 RMS(Int)= 0.00165815 Iteration 6 RMS(Cart)= 0.00001879 RMS(Int)= 0.00167212 Iteration 7 RMS(Cart)= 0.00000809 RMS(Int)= 0.00167819 Iteration 8 RMS(Cart)= 0.00000349 RMS(Int)= 0.00168081 Iteration 9 RMS(Cart)= 0.00000150 RMS(Int)= 0.00168194 Iteration 10 RMS(Cart)= 0.00000065 RMS(Int)= 0.00168243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.023390 -1.085175 0.888034 2 7 0 0.170271 -0.186652 0.451547 3 7 0 1.558233 0.186653 0.804785 4 1 0 1.519674 1.085175 1.280746 5 1 0 -0.465040 0.451217 0.929969 6 1 0 1.887540 -0.451218 1.528705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017530 0.000000 3 N 2.031257 1.480059 0.000000 4 H 2.691781 2.031257 1.017530 0.000000 5 H 1.599160 1.019503 2.044334 2.112827 0.000000 6 H 2.112822 2.044329 1.019501 1.599160 2.589886 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0304795 24.2082274 22.5932653 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9017807362 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.66D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000940 -0.000677 -0.003693 Rot= 1.000000 0.000045 0.000000 -0.000175 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899007559 A.U. after 8 cycles NFock= 8 Conv=0.76D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000976912 -0.001891021 -0.002858525 2 7 -0.001591606 0.001704065 0.003038444 3 7 -0.000054594 -0.001704457 0.003429779 4 1 0.000508781 0.001891189 -0.002978374 5 1 -0.000163383 0.000422982 -0.000378139 6 1 0.000323889 -0.000422759 -0.000253184 ------------------------------------------------------------------- Cartesian Forces: Max 0.003429779 RMS 0.001755067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003863234 RMS 0.001363310 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 239 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45133 R2 -0.00200 0.26721 R3 0.00183 0.00218 0.44407 R4 0.00581 -0.00200 0.00183 0.45133 R5 0.00184 0.00218 -0.00145 0.00183 0.44407 A1 -0.00672 0.03934 0.00030 -0.00672 0.00031 A2 0.00373 -0.02904 0.01198 0.00373 0.01199 A3 0.01331 0.06653 0.01367 0.01331 0.01368 A4 -0.00671 0.03934 0.00031 -0.00672 0.00031 A5 0.01331 0.06653 0.01367 0.01331 0.01368 A6 0.00373 -0.02904 0.01199 0.00374 0.01200 D1 -0.01314 -0.04142 -0.00577 -0.01314 -0.00578 D2 -0.00171 -0.00669 -0.00069 -0.00171 -0.00069 D3 -0.00172 -0.00669 -0.00069 -0.00172 -0.00069 D4 0.00972 0.02804 0.00439 0.00971 0.00440 A1 A2 A3 A4 A5 A1 0.16663 A2 -0.01695 0.12761 A3 -0.00976 -0.03732 0.17478 A4 0.00663 -0.01695 -0.00976 0.16663 A5 -0.00977 -0.03732 0.01478 -0.00977 0.17478 A6 -0.01694 -0.03239 -0.03732 -0.01694 -0.03733 D1 -0.00112 -0.01316 -0.02340 -0.00112 -0.02340 D2 0.00117 -0.00479 -0.00036 0.00117 -0.00036 D3 0.00118 -0.00479 -0.00037 0.00118 -0.00037 D4 0.00347 0.00358 0.02267 0.00347 0.02268 A6 D1 D2 D3 D4 A6 0.12761 D1 -0.01316 0.03667 D2 -0.00479 0.00360 0.00301 D3 -0.00479 0.00360 0.00071 0.00301 D4 0.00359 -0.02716 -0.00218 -0.00218 0.02511 ITU= 0 Eigenvalues --- 0.02382 0.05929 0.12384 0.16000 0.16000 Eigenvalues --- 0.18926 0.36285 0.44312 0.44553 0.44553 Eigenvalues --- 0.463441000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.76723552D-05 EMin= 2.38211843D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00687856 RMS(Int)= 0.00005175 Iteration 2 RMS(Cart)= 0.00003925 RMS(Int)= 0.00001245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001245 Iteration 1 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92285 0.00026 0.00000 -0.00000 -0.00000 1.92285 R2 2.79691 0.00072 0.00000 0.00013 0.00013 2.79703 R3 1.92658 0.00019 0.00000 -0.00035 -0.00035 1.92623 R4 1.92285 0.00026 0.00000 -0.00000 -0.00000 1.92285 R5 1.92658 0.00019 0.00000 -0.00035 -0.00035 1.92623 A1 1.87426 0.00094 0.00000 0.00400 0.00399 1.87824 A2 1.80553 0.00147 0.00000 0.00784 0.00781 1.81334 A3 1.89081 0.00075 0.00000 0.00234 0.00233 1.89314 A4 1.87426 0.00094 0.00000 0.00400 0.00399 1.87824 A5 1.89080 0.00075 0.00000 0.00234 0.00233 1.89313 A6 1.80553 0.00147 0.00000 0.00784 0.00781 1.81334 D1 -2.12930 -0.00386 0.00000 0.00000 -0.00000 -2.12930 D2 -0.18967 -0.00138 0.00000 0.01202 0.01203 -0.17765 D3 -0.18967 -0.00138 0.00000 0.01202 0.01203 -0.17764 D4 1.74996 0.00111 0.00000 0.02403 0.02405 1.77401 Item Value Threshold Converged? Maximum Force 0.000717 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.013623 0.001800 NO RMS Displacement 0.006881 0.001200 NO Predicted change in Energy=-1.374527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025432 -1.087074 0.890396 2 7 0 0.169847 -0.188406 0.454931 3 7 0 1.556987 0.188407 0.807960 4 1 0 1.520341 1.087074 1.283798 5 1 0 -0.468321 0.454156 0.922760 6 1 0 1.893867 -0.454157 1.523941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017530 0.000000 3 N 2.034134 1.480127 0.000000 4 H 2.696498 2.034135 1.017530 0.000000 5 H 1.603930 1.019318 2.045892 2.117949 0.000000 6 H 2.117940 2.045886 1.019316 1.603928 2.601227 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.2330576 24.2023405 22.5490167 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8899590084 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.70D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001051 -0.002049 0.004132 Rot= 1.000000 0.000135 -0.000000 -0.000529 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899021375 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000954441 -0.001333061 -0.002316502 2 7 -0.001095309 0.001875346 0.002283121 3 7 -0.000129263 -0.001875671 0.002529065 4 1 0.000269163 0.001333164 -0.002491646 5 1 0.000005820 0.000007818 -0.000001157 6 1 -0.000004852 -0.000007597 -0.000002881 ------------------------------------------------------------------- Cartesian Forces: Max 0.002529065 RMS 0.001413678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002969848 RMS 0.001014338 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 239 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.38D-05 DEPred=-1.37D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 8.4853D-01 9.6402D-02 Trust test= 1.01D+00 RLast= 3.21D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45131 R2 -0.00195 0.26770 R3 0.00183 0.00227 0.44409 R4 0.00578 -0.00194 0.00183 0.45131 R5 0.00184 0.00227 -0.00144 0.00183 0.44408 A1 -0.00674 0.03950 0.00032 -0.00675 0.00033 A2 0.00368 -0.02899 0.01198 0.00369 0.01198 A3 0.01333 0.06675 0.01372 0.01334 0.01372 A4 -0.00674 0.03951 0.00033 -0.00674 0.00033 A5 0.01334 0.06675 0.01372 0.01334 0.01372 A6 0.00369 -0.02898 0.01198 0.00369 0.01199 D1 -0.01316 -0.04188 -0.00585 -0.01316 -0.00585 D2 -0.00174 -0.00680 -0.00072 -0.00174 -0.00072 D3 -0.00174 -0.00681 -0.00072 -0.00174 -0.00072 D4 0.00967 0.02827 0.00442 0.00967 0.00442 A1 A2 A3 A4 A5 A1 0.16663 A2 -0.01700 0.12753 A3 -0.00968 -0.03729 0.17487 A4 0.00663 -0.01700 -0.00968 0.16663 A5 -0.00969 -0.03730 0.01488 -0.00969 0.17488 A6 -0.01699 -0.03248 -0.03730 -0.01699 -0.03730 D1 -0.00122 -0.01315 -0.02361 -0.00123 -0.02361 D2 0.00111 -0.00483 -0.00041 0.00111 -0.00041 D3 0.00112 -0.00483 -0.00042 0.00112 -0.00042 D4 0.00345 0.00349 0.02278 0.00346 0.02278 A6 D1 D2 D3 D4 A6 0.12752 D1 -0.01315 0.03706 D2 -0.00483 0.00373 0.00303 D3 -0.00483 0.00373 0.00073 0.00303 D4 0.00349 -0.02730 -0.00227 -0.00227 0.02506 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02345 0.05860 0.12408 0.16000 0.16000 Eigenvalues --- 0.18918 0.36357 0.44314 0.44553 0.44553 Eigenvalues --- 0.463431000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.34540410D-02 Quartic linear search produced a step of 0.00803. Iteration 1 RMS(Cart)= 0.00006315 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92285 0.00000 -0.00000 0.00000 0.00000 1.92285 R2 2.79703 -0.00001 0.00000 0.00000 0.00000 2.79704 R3 1.92623 0.00000 -0.00000 -0.00000 -0.00000 1.92623 R4 1.92285 0.00000 -0.00000 0.00000 0.00000 1.92286 R5 1.92623 0.00000 -0.00000 -0.00000 -0.00000 1.92622 A1 1.87824 0.00045 0.00003 -0.00003 0.00000 1.87825 A2 1.81334 0.00108 0.00006 0.00005 0.00011 1.81346 A3 1.89314 0.00043 0.00002 -0.00005 -0.00004 1.89310 A4 1.87824 0.00045 0.00003 -0.00003 0.00000 1.87825 A5 1.89313 0.00043 0.00002 -0.00005 -0.00004 1.89310 A6 1.81334 0.00108 0.00006 0.00005 0.00011 1.81345 D1 -2.12930 -0.00297 -0.00000 0.00000 0.00000 -2.12930 D2 -0.17765 -0.00130 0.00010 0.00002 0.00011 -0.17753 D3 -0.17764 -0.00130 0.00010 0.00002 0.00011 -0.17753 D4 1.77401 0.00037 0.00019 0.00004 0.00023 1.77424 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-3.657384D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4801 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0193 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0193 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.6154 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 103.8969 -DE/DX = 0.0011 ! ! A3 A(3,2,5) 108.4688 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 107.6155 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 108.4684 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 103.8969 -DE/DX = 0.0011 ! ! D1 D(1,2,3,4) -122.0001 -DE/DX = -0.003 ! ! D2 D(1,2,3,6) -10.1785 -DE/DX = -0.0013 ! ! D3 D(5,2,3,4) -10.1782 -DE/DX = -0.0013 ! ! D4 D(5,2,3,6) 101.6434 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00296648 RMS(Int)= 0.00295196 Iteration 2 RMS(Cart)= 0.00001315 RMS(Int)= 0.00295194 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00295194 Iteration 1 RMS(Cart)= 0.00127143 RMS(Int)= 0.00126812 Iteration 2 RMS(Cart)= 0.00054595 RMS(Int)= 0.00141516 Iteration 3 RMS(Cart)= 0.00023472 RMS(Int)= 0.00155387 Iteration 4 RMS(Cart)= 0.00010096 RMS(Int)= 0.00162373 Iteration 5 RMS(Cart)= 0.00004344 RMS(Int)= 0.00165538 Iteration 6 RMS(Cart)= 0.00001869 RMS(Int)= 0.00166927 Iteration 7 RMS(Cart)= 0.00000804 RMS(Int)= 0.00167530 Iteration 8 RMS(Cart)= 0.00000346 RMS(Int)= 0.00167790 Iteration 9 RMS(Cart)= 0.00000149 RMS(Int)= 0.00167902 Iteration 10 RMS(Cart)= 0.00000064 RMS(Int)= 0.00167951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.024178 -1.083773 0.895639 2 7 0 0.170742 -0.189004 0.452050 3 7 0 1.557579 0.189005 0.805001 4 1 0 1.516733 1.083773 1.287804 5 1 0 -0.465898 0.453844 0.921561 6 1 0 1.892312 -0.453844 1.521730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017534 0.000000 3 N 2.032273 1.480129 0.000000 4 H 2.688206 2.032274 1.017534 0.000000 5 H 1.600016 1.019316 2.044061 2.112291 0.000000 6 H 2.112282 2.044055 1.019314 1.600015 2.597163 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.0746475 24.2096171 22.5823685 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9003732448 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.66D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000936 -0.000702 -0.003678 Rot= 1.000000 0.000046 0.000000 -0.000181 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898921606 A.U. after 8 cycles NFock= 8 Conv=0.78D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000888755 -0.001777770 -0.002603744 2 7 -0.001489183 0.001556070 0.002792107 3 7 -0.000026795 -0.001556480 0.003164421 4 1 0.000464417 0.001777942 -0.002712505 5 1 -0.000162645 0.000418759 -0.000382773 6 1 0.000325451 -0.000418521 -0.000257506 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164421 RMS 0.001616440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003561852 RMS 0.001262796 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 240 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45131 R2 -0.00195 0.26770 R3 0.00183 0.00227 0.44409 R4 0.00578 -0.00194 0.00183 0.45131 R5 0.00184 0.00227 -0.00144 0.00183 0.44408 A1 -0.00674 0.03950 0.00032 -0.00675 0.00033 A2 0.00368 -0.02899 0.01198 0.00369 0.01198 A3 0.01333 0.06675 0.01372 0.01334 0.01372 A4 -0.00674 0.03951 0.00033 -0.00674 0.00033 A5 0.01334 0.06675 0.01372 0.01334 0.01372 A6 0.00369 -0.02898 0.01198 0.00369 0.01199 D1 -0.01316 -0.04188 -0.00585 -0.01316 -0.00585 D2 -0.00174 -0.00680 -0.00072 -0.00174 -0.00072 D3 -0.00174 -0.00681 -0.00072 -0.00174 -0.00072 D4 0.00967 0.02827 0.00442 0.00967 0.00442 A1 A2 A3 A4 A5 A1 0.16663 A2 -0.01700 0.12753 A3 -0.00968 -0.03729 0.17487 A4 0.00663 -0.01700 -0.00968 0.16663 A5 -0.00969 -0.03730 0.01488 -0.00969 0.17488 A6 -0.01699 -0.03248 -0.03730 -0.01699 -0.03730 D1 -0.00122 -0.01315 -0.02361 -0.00123 -0.02361 D2 0.00111 -0.00483 -0.00041 0.00111 -0.00041 D3 0.00112 -0.00483 -0.00042 0.00112 -0.00042 D4 0.00345 0.00349 0.02278 0.00346 0.02278 A6 D1 D2 D3 D4 A6 0.12752 D1 -0.01315 0.03706 D2 -0.00483 0.00373 0.00303 D3 -0.00483 0.00373 0.00073 0.00303 D4 0.00349 -0.02730 -0.00227 -0.00227 0.02506 ITU= 0 Eigenvalues --- 0.02354 0.05917 0.12389 0.16000 0.16000 Eigenvalues --- 0.18922 0.36350 0.44316 0.44553 0.44553 Eigenvalues --- 0.463441000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.78817572D-05 EMin= 2.35416833D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00695078 RMS(Int)= 0.00005294 Iteration 2 RMS(Cart)= 0.00004016 RMS(Int)= 0.00001274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001274 Iteration 1 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92286 0.00026 0.00000 -0.00000 -0.00000 1.92286 R2 2.79704 0.00071 0.00000 0.00006 0.00006 2.79710 R3 1.92623 0.00019 0.00000 -0.00036 -0.00036 1.92587 R4 1.92286 0.00026 0.00000 -0.00000 -0.00000 1.92286 R5 1.92622 0.00019 0.00000 -0.00036 -0.00036 1.92587 A1 1.87560 0.00089 0.00000 0.00403 0.00402 1.87962 A2 1.80712 0.00136 0.00000 0.00792 0.00789 1.81501 A3 1.89052 0.00071 0.00000 0.00236 0.00235 1.89287 A4 1.87560 0.00089 0.00000 0.00403 0.00402 1.87962 A5 1.89051 0.00071 0.00000 0.00236 0.00235 1.89286 A6 1.80712 0.00136 0.00000 0.00792 0.00789 1.81501 D1 -2.11185 -0.00356 0.00000 0.00000 -0.00000 -2.11185 D2 -0.16989 -0.00124 0.00000 0.01215 0.01216 -0.15772 D3 -0.16988 -0.00124 0.00000 0.01215 0.01216 -0.15772 D4 1.77208 0.00108 0.00000 0.02431 0.02432 1.79641 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.013838 0.001800 NO RMS Displacement 0.006953 0.001200 NO Predicted change in Energy=-1.385962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026264 -1.085666 0.898041 2 7 0 0.170321 -0.190742 0.455504 3 7 0 1.556297 0.190742 0.808235 4 1 0 1.517418 1.085666 1.290911 5 1 0 -0.469160 0.456751 0.914239 6 1 0 1.898676 -0.456751 1.516857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017533 0.000000 3 N 2.035137 1.480161 0.000000 4 H 2.692951 2.035139 1.017534 0.000000 5 H 1.604827 1.019127 2.045598 2.117524 0.000000 6 H 2.117513 2.045591 1.019125 1.604824 2.608502 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.2801760 24.2046383 22.5387886 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8890379905 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.70D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001071 -0.002036 0.004213 Rot= 1.000000 0.000134 -0.000000 -0.000526 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898935539 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000860556 -0.001211743 -0.002061575 2 7 -0.000989983 0.001705619 0.002031554 3 7 -0.000101505 -0.001705919 0.002257775 4 1 0.000229756 0.001211843 -0.002222906 5 1 0.000005411 0.000007803 -0.000001710 6 1 -0.000004234 -0.000007603 -0.000003138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257775 RMS 0.001268337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002660419 RMS 0.000908318 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 240 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.39D-05 DEPred=-1.39D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 8.4853D-01 9.7465D-02 Trust test= 1.01D+00 RLast= 3.25D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45128 R2 -0.00189 0.26820 R3 0.00183 0.00236 0.44410 R4 0.00576 -0.00189 0.00183 0.45128 R5 0.00184 0.00236 -0.00143 0.00183 0.44410 A1 -0.00676 0.03967 0.00034 -0.00677 0.00034 A2 0.00364 -0.02893 0.01197 0.00364 0.01198 A3 0.01336 0.06697 0.01376 0.01336 0.01376 A4 -0.00676 0.03968 0.00034 -0.00677 0.00035 A5 0.01336 0.06697 0.01376 0.01336 0.01376 A6 0.00364 -0.02893 0.01197 0.00364 0.01198 D1 -0.01317 -0.04235 -0.00592 -0.01317 -0.00593 D2 -0.00177 -0.00692 -0.00074 -0.00177 -0.00074 D3 -0.00177 -0.00692 -0.00074 -0.00177 -0.00074 D4 0.00963 0.02850 0.00444 0.00963 0.00444 A1 A2 A3 A4 A5 A1 0.16662 A2 -0.01706 0.12744 A3 -0.00961 -0.03727 0.17497 A4 0.00663 -0.01706 -0.00961 0.16663 A5 -0.00962 -0.03727 0.01498 -0.00962 0.17498 A6 -0.01705 -0.03257 -0.03727 -0.01705 -0.03728 D1 -0.00132 -0.01313 -0.02381 -0.00133 -0.02382 D2 0.00105 -0.00487 -0.00046 0.00105 -0.00046 D3 0.00106 -0.00487 -0.00047 0.00106 -0.00047 D4 0.00343 0.00339 0.02288 0.00344 0.02288 A6 D1 D2 D3 D4 A6 0.12743 D1 -0.01313 0.03745 D2 -0.00487 0.00386 0.00305 D3 -0.00487 0.00386 0.00075 0.00305 D4 0.00340 -0.02743 -0.00235 -0.00236 0.02502 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02317 0.05846 0.12413 0.16000 0.16000 Eigenvalues --- 0.18914 0.36421 0.44318 0.44553 0.44553 Eigenvalues --- 0.463431000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.31691618D-02 Quartic linear search produced a step of 0.00872. Iteration 1 RMS(Cart)= 0.00006698 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92286 0.00000 -0.00000 0.00000 0.00000 1.92286 R2 2.79710 -0.00001 0.00000 -0.00000 -0.00000 2.79709 R3 1.92587 0.00000 -0.00000 -0.00000 -0.00000 1.92587 R4 1.92286 0.00000 -0.00000 0.00000 0.00000 1.92286 R5 1.92587 0.00000 -0.00000 -0.00000 -0.00000 1.92586 A1 1.87962 0.00040 0.00004 -0.00003 0.00001 1.87963 A2 1.81501 0.00097 0.00007 0.00005 0.00012 1.81512 A3 1.89287 0.00039 0.00002 -0.00005 -0.00003 1.89284 A4 1.87962 0.00040 0.00004 -0.00003 0.00001 1.87963 A5 1.89286 0.00039 0.00002 -0.00005 -0.00003 1.89284 A6 1.81501 0.00097 0.00007 0.00005 0.00012 1.81512 D1 -2.11185 -0.00266 -0.00000 0.00000 0.00000 -2.11185 D2 -0.15772 -0.00116 0.00011 0.00002 0.00012 -0.15760 D3 -0.15772 -0.00116 0.00011 0.00002 0.00012 -0.15759 D4 1.79641 0.00034 0.00021 0.00004 0.00025 1.79666 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000112 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-3.157044D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4802 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0191 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0191 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.6943 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 103.9923 -DE/DX = 0.001 ! ! A3 A(3,2,5) 108.4536 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 107.6944 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 108.4531 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 103.9922 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) -121.0001 -DE/DX = -0.0027 ! ! D2 D(1,2,3,6) -9.037 -DE/DX = -0.0012 ! ! D3 D(5,2,3,4) -9.0366 -DE/DX = -0.0012 ! ! D4 D(5,2,3,6) 102.9265 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00296755 RMS(Int)= 0.00295050 Iteration 2 RMS(Cart)= 0.00001317 RMS(Int)= 0.00295048 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00295048 Iteration 1 RMS(Cart)= 0.00127061 RMS(Int)= 0.00126624 Iteration 2 RMS(Cart)= 0.00054506 RMS(Int)= 0.00141303 Iteration 3 RMS(Cart)= 0.00023410 RMS(Int)= 0.00155136 Iteration 4 RMS(Cart)= 0.00010060 RMS(Int)= 0.00162094 Iteration 5 RMS(Cart)= 0.00004324 RMS(Int)= 0.00165244 Iteration 6 RMS(Cart)= 0.00001859 RMS(Int)= 0.00166625 Iteration 7 RMS(Cart)= 0.00000799 RMS(Int)= 0.00167223 Iteration 8 RMS(Cart)= 0.00000343 RMS(Int)= 0.00167482 Iteration 9 RMS(Cart)= 0.00000148 RMS(Int)= 0.00167593 Iteration 10 RMS(Cart)= 0.00000063 RMS(Int)= 0.00167641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025009 -1.082321 0.903263 2 7 0 0.171223 -0.191360 0.452637 3 7 0 1.556876 0.191360 0.805287 4 1 0 1.513819 1.082320 1.294898 5 1 0 -0.466758 0.456423 0.913042 6 1 0 1.897140 -0.456424 1.514658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017537 0.000000 3 N 2.033279 1.480159 0.000000 4 H 2.684593 2.033281 1.017538 0.000000 5 H 1.600928 1.019125 2.043762 2.111930 0.000000 6 H 2.111920 2.043756 1.019123 1.600926 2.604467 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1218072 24.2118559 22.5723031 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8994858592 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.66D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000932 -0.000726 -0.003663 Rot= 1.000000 0.000048 0.000000 -0.000188 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898845336 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000796356 -0.001655937 -0.002344302 2 7 -0.001381187 0.001396026 0.002541191 3 7 -0.000001711 -0.001396428 0.002892374 4 1 0.000421534 0.001656107 -0.002440450 5 1 -0.000161900 0.000414343 -0.000387141 6 1 0.000326908 -0.000414110 -0.000261671 ------------------------------------------------------------------- Cartesian Forces: Max 0.002892374 RMS 0.001473335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003250865 RMS 0.001159688 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 241 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45128 R2 -0.00189 0.26820 R3 0.00183 0.00236 0.44410 R4 0.00576 -0.00189 0.00183 0.45128 R5 0.00184 0.00236 -0.00143 0.00183 0.44410 A1 -0.00676 0.03967 0.00034 -0.00677 0.00034 A2 0.00364 -0.02893 0.01197 0.00364 0.01198 A3 0.01336 0.06697 0.01376 0.01336 0.01376 A4 -0.00676 0.03968 0.00034 -0.00677 0.00035 A5 0.01336 0.06697 0.01376 0.01336 0.01376 A6 0.00364 -0.02893 0.01197 0.00364 0.01198 D1 -0.01317 -0.04235 -0.00592 -0.01317 -0.00593 D2 -0.00177 -0.00692 -0.00074 -0.00177 -0.00074 D3 -0.00177 -0.00692 -0.00074 -0.00177 -0.00074 D4 0.00963 0.02850 0.00444 0.00963 0.00444 A1 A2 A3 A4 A5 A1 0.16662 A2 -0.01706 0.12744 A3 -0.00961 -0.03727 0.17497 A4 0.00663 -0.01706 -0.00961 0.16663 A5 -0.00962 -0.03727 0.01498 -0.00962 0.17498 A6 -0.01705 -0.03257 -0.03727 -0.01705 -0.03728 D1 -0.00132 -0.01313 -0.02381 -0.00133 -0.02382 D2 0.00105 -0.00487 -0.00046 0.00105 -0.00046 D3 0.00106 -0.00487 -0.00047 0.00106 -0.00047 D4 0.00343 0.00339 0.02288 0.00344 0.02288 A6 D1 D2 D3 D4 A6 0.12743 D1 -0.01313 0.03745 D2 -0.00487 0.00386 0.00305 D3 -0.00487 0.00386 0.00075 0.00305 D4 0.00340 -0.02743 -0.00235 -0.00236 0.02502 ITU= 0 Eigenvalues --- 0.02326 0.05904 0.12395 0.16000 0.16000 Eigenvalues --- 0.18918 0.36414 0.44319 0.44553 0.44553 Eigenvalues --- 0.463441000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.80766726D-05 EMin= 2.32564022D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00702276 RMS(Int)= 0.00005415 Iteration 2 RMS(Cart)= 0.00004109 RMS(Int)= 0.00001303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001303 Iteration 1 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92287 0.00026 0.00000 -0.00000 -0.00000 1.92287 R2 2.79710 0.00070 0.00000 -0.00001 -0.00001 2.79708 R3 1.92587 0.00019 0.00000 -0.00036 -0.00036 1.92550 R4 1.92287 0.00026 0.00000 -0.00000 -0.00000 1.92287 R5 1.92586 0.00019 0.00000 -0.00036 -0.00036 1.92550 A1 1.87699 0.00084 0.00000 0.00406 0.00405 1.88103 A2 1.80880 0.00124 0.00000 0.00800 0.00797 1.81677 A3 1.89026 0.00066 0.00000 0.00238 0.00237 1.89262 A4 1.87699 0.00085 0.00000 0.00406 0.00405 1.88104 A5 1.89025 0.00066 0.00000 0.00238 0.00237 1.89262 A6 1.80880 0.00124 0.00000 0.00800 0.00797 1.81676 D1 -2.09440 -0.00325 0.00000 0.00000 -0.00000 -2.09440 D2 -0.14996 -0.00111 0.00000 0.01229 0.01230 -0.13766 D3 -0.14995 -0.00111 0.00000 0.01229 0.01230 -0.13765 D4 1.79449 0.00104 0.00000 0.02458 0.02460 1.81908 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.014053 0.001800 NO RMS Displacement 0.007025 0.001200 NO Predicted change in Energy=-1.396745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027139 -1.084207 0.905705 2 7 0 0.170806 -0.193080 0.456160 3 7 0 1.555557 0.193080 0.808580 4 1 0 1.514523 1.084206 1.298061 5 1 0 -0.469997 0.459296 0.905605 6 1 0 1.903539 -0.459296 1.509675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017536 0.000000 3 N 2.036129 1.480153 0.000000 4 H 2.689365 2.036132 1.017537 0.000000 5 H 1.605779 1.018933 2.045276 2.117276 0.000000 6 H 2.117265 2.045269 1.018931 1.605775 2.615796 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.3303027 24.2078039 22.5294340 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8886546347 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.70D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001092 -0.002021 0.004294 Rot= 1.000000 0.000133 -0.000000 -0.000522 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898859380 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000762396 -0.001081981 -0.001802481 2 7 -0.000879030 0.001523591 0.001776155 3 7 -0.000076896 -0.001523852 0.001980380 4 1 0.000192109 0.001082090 -0.001948371 5 1 0.000004979 0.000007743 -0.000002251 6 1 -0.000003558 -0.000007591 -0.000003432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001980380 RMS 0.001118126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002341785 RMS 0.000799217 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 241 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.40D-05 DEPred=-1.40D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 8.4853D-01 9.8527D-02 Trust test= 1.01D+00 RLast= 3.28D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45126 R2 -0.00183 0.26871 R3 0.00184 0.00245 0.44411 R4 0.00574 -0.00183 0.00183 0.45126 R5 0.00184 0.00245 -0.00141 0.00183 0.44411 A1 -0.00679 0.03984 0.00036 -0.00679 0.00036 A2 0.00359 -0.02887 0.01196 0.00359 0.01197 A3 0.01338 0.06719 0.01380 0.01338 0.01380 A4 -0.00678 0.03985 0.00036 -0.00679 0.00036 A5 0.01338 0.06719 0.01379 0.01339 0.01380 A6 0.00359 -0.02887 0.01197 0.00359 0.01197 D1 -0.01318 -0.04282 -0.00600 -0.01319 -0.00600 D2 -0.00180 -0.00704 -0.00077 -0.00180 -0.00077 D3 -0.00180 -0.00704 -0.00077 -0.00180 -0.00077 D4 0.00959 0.02875 0.00446 0.00959 0.00446 A1 A2 A3 A4 A5 A1 0.16662 A2 -0.01712 0.12734 A3 -0.00954 -0.03725 0.17506 A4 0.00662 -0.01712 -0.00954 0.16662 A5 -0.00955 -0.03725 0.01507 -0.00955 0.17507 A6 -0.01711 -0.03266 -0.03725 -0.01711 -0.03726 D1 -0.00142 -0.01310 -0.02401 -0.00143 -0.02401 D2 0.00099 -0.00490 -0.00052 0.00099 -0.00051 D3 0.00100 -0.00490 -0.00052 0.00100 -0.00052 D4 0.00341 0.00329 0.02298 0.00342 0.02298 A6 D1 D2 D3 D4 A6 0.12734 D1 -0.01311 0.03783 D2 -0.00490 0.00398 0.00307 D3 -0.00490 0.00399 0.00077 0.00307 D4 0.00330 -0.02756 -0.00244 -0.00244 0.02497 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02288 0.05832 0.12419 0.16000 0.16000 Eigenvalues --- 0.18910 0.36486 0.44322 0.44553 0.44553 Eigenvalues --- 0.463431000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.28788088D-02 Quartic linear search produced a step of 0.00945. Iteration 1 RMS(Cart)= 0.00007152 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92287 0.00000 -0.00000 0.00000 0.00000 1.92287 R2 2.79708 -0.00001 -0.00000 -0.00001 -0.00001 2.79707 R3 1.92550 0.00000 -0.00000 -0.00000 -0.00001 1.92550 R4 1.92287 0.00000 -0.00000 0.00000 0.00000 1.92287 R5 1.92550 0.00000 -0.00000 -0.00000 -0.00000 1.92550 A1 1.88103 0.00035 0.00004 -0.00002 0.00002 1.88105 A2 1.81677 0.00085 0.00008 0.00004 0.00012 1.81689 A3 1.89262 0.00034 0.00002 -0.00004 -0.00002 1.89260 A4 1.88104 0.00035 0.00004 -0.00002 0.00002 1.88105 A5 1.89262 0.00034 0.00002 -0.00004 -0.00002 1.89260 A6 1.81676 0.00085 0.00008 0.00004 0.00012 1.81688 D1 -2.09440 -0.00234 -0.00000 0.00000 0.00000 -2.09440 D2 -0.13766 -0.00102 0.00012 0.00002 0.00014 -0.13753 D3 -0.13765 -0.00102 0.00012 0.00002 0.00014 -0.13752 D4 1.81908 0.00030 0.00023 0.00004 0.00027 1.81935 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000127 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-2.580510D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4802 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0189 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0189 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.7754 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 104.0932 -DE/DX = 0.0008 ! ! A3 A(3,2,5) 108.4394 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 107.7755 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 108.439 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 104.0929 -DE/DX = 0.0008 ! ! D1 D(1,2,3,4) -120.0001 -DE/DX = -0.0023 ! ! D2 D(1,2,3,6) -7.8874 -DE/DX = -0.001 ! ! D3 D(5,2,3,4) -7.887 -DE/DX = -0.001 ! ! D4 D(5,2,3,6) 104.2257 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00296862 RMS(Int)= 0.00294895 Iteration 2 RMS(Cart)= 0.00001320 RMS(Int)= 0.00294893 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00294893 Iteration 1 RMS(Cart)= 0.00126972 RMS(Int)= 0.00126425 Iteration 2 RMS(Cart)= 0.00054411 RMS(Int)= 0.00141078 Iteration 3 RMS(Cart)= 0.00023345 RMS(Int)= 0.00154870 Iteration 4 RMS(Cart)= 0.00010022 RMS(Int)= 0.00161799 Iteration 5 RMS(Cart)= 0.00004303 RMS(Int)= 0.00164932 Iteration 6 RMS(Cart)= 0.00001848 RMS(Int)= 0.00166305 Iteration 7 RMS(Cart)= 0.00000793 RMS(Int)= 0.00166899 Iteration 8 RMS(Cart)= 0.00000341 RMS(Int)= 0.00167155 Iteration 9 RMS(Cart)= 0.00000146 RMS(Int)= 0.00167265 Iteration 10 RMS(Cart)= 0.00000063 RMS(Int)= 0.00167313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025883 -1.080818 0.910907 2 7 0 0.171714 -0.193718 0.453308 3 7 0 1.556123 0.193718 0.805641 4 1 0 1.510933 1.080818 1.302030 5 1 0 -0.467618 0.458954 0.904412 6 1 0 1.902020 -0.458954 1.507488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017540 0.000000 3 N 2.034273 1.480147 0.000000 4 H 2.680942 2.034276 1.017541 0.000000 5 H 1.601896 1.018930 2.043437 2.111748 0.000000 6 H 2.111738 2.043430 1.018929 1.601892 2.611789 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.1719709 24.2149718 22.5631104 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8991375544 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.66D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000928 -0.000751 -0.003647 Rot= 1.000000 0.000049 0.000000 -0.000194 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898779015 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000699738 -0.001525554 -0.002080691 2 7 -0.001267589 0.001223909 0.002286192 3 7 0.000020413 -0.001224273 0.002614054 4 1 0.000380343 0.001525710 -0.002162654 5 1 -0.000161149 0.000409737 -0.000391226 6 1 0.000328245 -0.000409528 -0.000265674 ------------------------------------------------------------------- Cartesian Forces: Max 0.002614054 RMS 0.001326077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002930607 RMS 0.001054325 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 242 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45126 R2 -0.00183 0.26871 R3 0.00184 0.00245 0.44411 R4 0.00574 -0.00183 0.00183 0.45126 R5 0.00184 0.00245 -0.00141 0.00183 0.44411 A1 -0.00679 0.03984 0.00036 -0.00679 0.00036 A2 0.00359 -0.02887 0.01196 0.00359 0.01197 A3 0.01338 0.06719 0.01380 0.01338 0.01380 A4 -0.00678 0.03985 0.00036 -0.00679 0.00036 A5 0.01338 0.06719 0.01379 0.01339 0.01380 A6 0.00359 -0.02887 0.01197 0.00359 0.01197 D1 -0.01318 -0.04282 -0.00600 -0.01319 -0.00600 D2 -0.00180 -0.00704 -0.00077 -0.00180 -0.00077 D3 -0.00180 -0.00704 -0.00077 -0.00180 -0.00077 D4 0.00959 0.02875 0.00446 0.00959 0.00446 A1 A2 A3 A4 A5 A1 0.16662 A2 -0.01712 0.12734 A3 -0.00954 -0.03725 0.17506 A4 0.00662 -0.01712 -0.00954 0.16662 A5 -0.00955 -0.03725 0.01507 -0.00955 0.17507 A6 -0.01711 -0.03266 -0.03725 -0.01711 -0.03726 D1 -0.00142 -0.01310 -0.02401 -0.00143 -0.02401 D2 0.00099 -0.00490 -0.00052 0.00099 -0.00051 D3 0.00100 -0.00490 -0.00052 0.00100 -0.00052 D4 0.00341 0.00329 0.02298 0.00342 0.02298 A6 D1 D2 D3 D4 A6 0.12734 D1 -0.01311 0.03783 D2 -0.00490 0.00398 0.00307 D3 -0.00490 0.00399 0.00077 0.00307 D4 0.00330 -0.02756 -0.00244 -0.00244 0.02497 ITU= 0 Eigenvalues --- 0.02297 0.05890 0.12401 0.16000 0.16000 Eigenvalues --- 0.18914 0.36480 0.44323 0.44553 0.44553 Eigenvalues --- 0.463441000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.82555469D-05 EMin= 2.29656037D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00709432 RMS(Int)= 0.00005536 Iteration 2 RMS(Cart)= 0.00004203 RMS(Int)= 0.00001333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001333 Iteration 1 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92287 0.00026 0.00000 -0.00000 -0.00000 1.92287 R2 2.79707 0.00070 0.00000 -0.00008 -0.00008 2.79699 R3 1.92550 0.00019 0.00000 -0.00037 -0.00037 1.92513 R4 1.92287 0.00026 0.00000 -0.00000 -0.00000 1.92287 R5 1.92550 0.00019 0.00000 -0.00037 -0.00037 1.92513 A1 1.87841 0.00079 0.00000 0.00409 0.00408 1.88249 A2 1.81058 0.00112 0.00000 0.00808 0.00804 1.81862 A3 1.89001 0.00061 0.00000 0.00240 0.00239 1.89240 A4 1.87841 0.00079 0.00000 0.00409 0.00408 1.88249 A5 1.89000 0.00061 0.00000 0.00240 0.00239 1.89239 A6 1.81057 0.00112 0.00000 0.00807 0.00804 1.81862 D1 -2.07694 -0.00293 0.00000 0.00000 -0.00000 -2.07694 D2 -0.12989 -0.00096 0.00000 0.01242 0.01243 -0.11746 D3 -0.12988 -0.00096 0.00000 0.01242 0.01243 -0.11745 D4 1.81717 0.00100 0.00000 0.02485 0.02487 1.84204 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.014268 0.001800 NO RMS Displacement 0.007096 0.001200 NO Predicted change in Energy=-1.406802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028058 -1.082696 0.913388 2 7 0 0.171301 -0.195418 0.456901 3 7 0 1.554768 0.195419 0.808994 4 1 0 1.511657 1.082695 1.305249 5 1 0 -0.470832 0.461789 0.896861 6 1 0 1.908452 -0.461789 1.502393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017539 0.000000 3 N 2.037109 1.480102 0.000000 4 H 2.685740 2.037111 1.017540 0.000000 5 H 1.606785 1.018735 2.044927 2.117208 0.000000 6 H 2.117197 2.044921 1.018733 1.606781 2.623101 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.3834500 24.2118639 22.5209950 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8888277876 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.70D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001113 -0.002005 0.004376 Rot= 1.000000 0.000132 -0.000000 -0.000518 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898793162 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000659997 -0.000943851 -0.001539733 2 7 -0.000762431 0.001329284 0.001517450 3 7 -0.000055676 -0.001329486 0.001697358 4 1 0.000156432 0.000943961 -0.001668529 5 1 0.000004506 0.000007653 -0.000002775 6 1 -0.000002828 -0.000007562 -0.000003772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697358 RMS 0.000963198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002014327 RMS 0.000687177 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 242 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.41D-05 DEPred=-1.41D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 8.4853D-01 9.9586D-02 Trust test= 1.01D+00 RLast= 3.32D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45124 R2 -0.00176 0.26924 R3 0.00184 0.00255 0.44413 R4 0.00571 -0.00176 0.00183 0.45124 R5 0.00183 0.00255 -0.00140 0.00183 0.44412 A1 -0.00681 0.04002 0.00037 -0.00682 0.00037 A2 0.00354 -0.02881 0.01195 0.00354 0.01196 A3 0.01340 0.06741 0.01383 0.01341 0.01384 A4 -0.00681 0.04003 0.00038 -0.00681 0.00037 A5 0.01340 0.06741 0.01383 0.01341 0.01384 A6 0.00354 -0.02881 0.01196 0.00355 0.01196 D1 -0.01320 -0.04331 -0.00607 -0.01320 -0.00606 D2 -0.00182 -0.00715 -0.00080 -0.00182 -0.00080 D3 -0.00182 -0.00715 -0.00079 -0.00183 -0.00079 D4 0.00955 0.02901 0.00448 0.00955 0.00448 A1 A2 A3 A4 A5 A1 0.16661 A2 -0.01719 0.12725 A3 -0.00948 -0.03723 0.17515 A4 0.00661 -0.01718 -0.00947 0.16662 A5 -0.00948 -0.03724 0.01516 -0.00948 0.17516 A6 -0.01718 -0.03276 -0.03724 -0.01717 -0.03724 D1 -0.00151 -0.01307 -0.02421 -0.00152 -0.02421 D2 0.00093 -0.00494 -0.00057 0.00093 -0.00056 D3 0.00094 -0.00494 -0.00057 0.00094 -0.00057 D4 0.00339 0.00319 0.02307 0.00340 0.02307 A6 D1 D2 D3 D4 A6 0.12724 D1 -0.01307 0.03820 D2 -0.00494 0.00411 0.00309 D3 -0.00494 0.00411 0.00079 0.00309 D4 0.00319 -0.02768 -0.00253 -0.00253 0.02493 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02258 0.05817 0.12426 0.16000 0.16000 Eigenvalues --- 0.18907 0.36551 0.44325 0.44553 0.44553 Eigenvalues --- 0.463431000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.25830895D-02 Quartic linear search produced a step of 0.01020. Iteration 1 RMS(Cart)= 0.00007681 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92287 0.00000 -0.00000 0.00000 0.00000 1.92287 R2 2.79699 -0.00001 -0.00000 -0.00002 -0.00002 2.79697 R3 1.92513 0.00000 -0.00000 -0.00000 -0.00001 1.92512 R4 1.92287 0.00000 -0.00000 0.00000 0.00000 1.92287 R5 1.92513 0.00000 -0.00000 -0.00000 -0.00001 1.92512 A1 1.88249 0.00030 0.00004 -0.00002 0.00002 1.88251 A2 1.81862 0.00073 0.00008 0.00004 0.00012 1.81874 A3 1.89240 0.00029 0.00002 -0.00004 -0.00001 1.89238 A4 1.88249 0.00030 0.00004 -0.00002 0.00002 1.88251 A5 1.89239 0.00029 0.00002 -0.00004 -0.00001 1.89237 A6 1.81862 0.00073 0.00008 0.00004 0.00012 1.81874 D1 -2.07694 -0.00201 -0.00000 0.00000 0.00000 -2.07694 D2 -0.11746 -0.00088 0.00013 0.00002 0.00015 -0.11731 D3 -0.11745 -0.00088 0.00013 0.00002 0.00015 -0.11730 D4 1.84204 0.00026 0.00025 0.00004 0.00029 1.84233 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-1.919486D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4801 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0187 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0187 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.8586 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 104.1994 -DE/DX = 0.0007 ! ! A3 A(3,2,5) 108.4263 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 107.8588 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 108.4259 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 104.1991 -DE/DX = 0.0007 ! ! D1 D(1,2,3,4) -119.0001 -DE/DX = -0.002 ! ! D2 D(1,2,3,6) -6.7298 -DE/DX = -0.0009 ! ! D3 D(5,2,3,4) -6.7293 -DE/DX = -0.0009 ! ! D4 D(5,2,3,6) 105.5411 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00296969 RMS(Int)= 0.00294731 Iteration 2 RMS(Cart)= 0.00001323 RMS(Int)= 0.00294729 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00294729 Iteration 1 RMS(Cart)= 0.00126876 RMS(Int)= 0.00126215 Iteration 2 RMS(Cart)= 0.00054310 RMS(Int)= 0.00140840 Iteration 3 RMS(Cart)= 0.00023276 RMS(Int)= 0.00154588 Iteration 4 RMS(Cart)= 0.00009981 RMS(Int)= 0.00161488 Iteration 5 RMS(Cart)= 0.00004281 RMS(Int)= 0.00164603 Iteration 6 RMS(Cart)= 0.00001836 RMS(Int)= 0.00165967 Iteration 7 RMS(Cart)= 0.00000788 RMS(Int)= 0.00166556 Iteration 8 RMS(Cart)= 0.00000338 RMS(Int)= 0.00166810 Iteration 9 RMS(Cart)= 0.00000145 RMS(Int)= 0.00166919 Iteration 10 RMS(Cart)= 0.00000062 RMS(Int)= 0.00166966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026802 -1.079265 0.918568 2 7 0 0.172215 -0.196076 0.454065 3 7 0 1.555321 0.196077 0.806066 4 1 0 1.508078 1.079264 1.309198 5 1 0 -0.468474 0.461433 0.895669 6 1 0 1.906952 -0.461432 1.500219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017543 0.000000 3 N 2.035255 1.480091 0.000000 4 H 2.677255 2.035258 1.017543 0.000000 5 H 1.602918 1.018732 2.043083 2.111748 0.000000 6 H 2.111738 2.043077 1.018731 1.602914 2.619124 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.2251533 24.2189910 22.5548319 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8993468375 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.66D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000924 -0.000775 -0.003631 Rot= 1.000000 0.000051 0.000000 -0.000200 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898722894 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000598934 -0.001386696 -0.001813427 2 7 -0.001148388 0.001039741 0.002027607 3 7 0.000039350 -0.001040033 0.002329955 4 1 0.000341060 0.001386808 -0.001879611 5 1 -0.000160404 0.000404949 -0.000395012 6 1 0.000329448 -0.000404769 -0.000269512 ------------------------------------------------------------------- Cartesian Forces: Max 0.002329955 RMS 0.001175121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002601458 RMS 0.000947171 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 243 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45124 R2 -0.00176 0.26924 R3 0.00184 0.00255 0.44413 R4 0.00571 -0.00176 0.00183 0.45124 R5 0.00183 0.00255 -0.00140 0.00183 0.44412 A1 -0.00681 0.04002 0.00037 -0.00682 0.00037 A2 0.00354 -0.02881 0.01195 0.00354 0.01196 A3 0.01340 0.06741 0.01383 0.01341 0.01384 A4 -0.00681 0.04003 0.00038 -0.00681 0.00037 A5 0.01340 0.06741 0.01383 0.01341 0.01384 A6 0.00354 -0.02881 0.01196 0.00355 0.01196 D1 -0.01320 -0.04331 -0.00607 -0.01320 -0.00606 D2 -0.00182 -0.00715 -0.00080 -0.00182 -0.00080 D3 -0.00182 -0.00715 -0.00079 -0.00183 -0.00079 D4 0.00955 0.02901 0.00448 0.00955 0.00448 A1 A2 A3 A4 A5 A1 0.16661 A2 -0.01719 0.12725 A3 -0.00948 -0.03723 0.17515 A4 0.00661 -0.01718 -0.00947 0.16662 A5 -0.00948 -0.03724 0.01516 -0.00948 0.17516 A6 -0.01718 -0.03276 -0.03724 -0.01717 -0.03724 D1 -0.00151 -0.01307 -0.02421 -0.00152 -0.02421 D2 0.00093 -0.00494 -0.00057 0.00093 -0.00056 D3 0.00094 -0.00494 -0.00057 0.00094 -0.00057 D4 0.00339 0.00319 0.02307 0.00340 0.02307 A6 D1 D2 D3 D4 A6 0.12724 D1 -0.01307 0.03820 D2 -0.00494 0.00411 0.00309 D3 -0.00494 0.00411 0.00079 0.00309 D4 0.00319 -0.02768 -0.00253 -0.00253 0.02493 ITU= 0 Eigenvalues --- 0.02267 0.05875 0.12408 0.16000 0.16000 Eigenvalues --- 0.18911 0.36546 0.44327 0.44553 0.44553 Eigenvalues --- 0.463441000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.84173041D-05 EMin= 2.26693927D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00716540 RMS(Int)= 0.00005658 Iteration 2 RMS(Cart)= 0.00004299 RMS(Int)= 0.00001364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001364 Iteration 1 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92288 0.00026 0.00000 -0.00000 -0.00000 1.92287 R2 2.79697 0.00069 0.00000 -0.00016 -0.00016 2.79681 R3 1.92513 0.00019 0.00000 -0.00037 -0.00037 1.92475 R4 1.92288 0.00026 0.00000 -0.00000 -0.00000 1.92288 R5 1.92512 0.00019 0.00000 -0.00037 -0.00037 1.92475 A1 1.87987 0.00074 0.00000 0.00413 0.00411 1.88398 A2 1.81245 0.00100 0.00000 0.00815 0.00812 1.82057 A3 1.88978 0.00057 0.00000 0.00242 0.00241 1.89219 A4 1.87987 0.00074 0.00000 0.00413 0.00411 1.88398 A5 1.88977 0.00057 0.00000 0.00242 0.00241 1.89218 A6 1.81245 0.00100 0.00000 0.00815 0.00812 1.82056 D1 -2.05949 -0.00260 0.00000 0.00000 -0.00000 -2.05949 D2 -0.10968 -0.00082 0.00000 0.01256 0.01257 -0.09711 D3 -0.10967 -0.00082 0.00000 0.01256 0.01257 -0.09710 D4 1.84014 0.00096 0.00000 0.02512 0.02514 1.86528 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.014483 0.001800 NO RMS Displacement 0.007167 0.001200 NO Predicted change in Energy=-1.416078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029021 -1.081134 0.921089 2 7 0 0.171807 -0.197756 0.457728 3 7 0 1.553928 0.197757 0.809478 4 1 0 1.508822 1.081133 1.312474 5 1 0 -0.471661 0.464227 0.888005 6 1 0 1.913414 -0.464227 1.495011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017542 0.000000 3 N 2.038074 1.480006 0.000000 4 H 2.682077 2.038076 1.017542 0.000000 5 H 1.607845 1.018534 2.044550 2.117323 0.000000 6 H 2.117314 2.044544 1.018532 1.607840 2.630412 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.4396343 24.2168410 22.5135118 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8895747193 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.71D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001134 -0.001988 0.004458 Rot= 1.000000 0.000131 -0.000000 -0.000513 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898737136 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000553417 -0.000797451 -0.001273871 2 7 -0.000640193 0.001122773 0.001255977 3 7 -0.000038071 -0.001122895 0.001409254 4 1 0.000122924 0.000797534 -0.001383904 5 1 0.000003985 0.000007537 -0.000003287 6 1 -0.000002063 -0.000007498 -0.000004169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409254 RMS 0.000803733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001678464 RMS 0.000572352 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 243 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.42D-05 DEPred=-1.42D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 8.4853D-01 1.0064D-01 Trust test= 1.01D+00 RLast= 3.35D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45121 R2 -0.00170 0.26978 R3 0.00184 0.00265 0.44414 R4 0.00569 -0.00169 0.00183 0.45122 R5 0.00183 0.00264 -0.00139 0.00183 0.44413 A1 -0.00684 0.04020 0.00039 -0.00684 0.00038 A2 0.00349 -0.02874 0.01194 0.00349 0.01194 A3 0.01342 0.06763 0.01387 0.01342 0.01387 A4 -0.00683 0.04021 0.00039 -0.00684 0.00039 A5 0.01342 0.06762 0.01387 0.01343 0.01387 A6 0.00349 -0.02874 0.01195 0.00350 0.01195 D1 -0.01321 -0.04381 -0.00614 -0.01321 -0.00613 D2 -0.00185 -0.00727 -0.00082 -0.00185 -0.00082 D3 -0.00185 -0.00727 -0.00082 -0.00185 -0.00082 D4 0.00951 0.02927 0.00450 0.00951 0.00449 A1 A2 A3 A4 A5 A1 0.16659 A2 -0.01725 0.12715 A3 -0.00942 -0.03722 0.17524 A4 0.00660 -0.01725 -0.00941 0.16660 A5 -0.00942 -0.03723 0.01524 -0.00942 0.17524 A6 -0.01724 -0.03286 -0.03723 -0.01724 -0.03723 D1 -0.00160 -0.01303 -0.02439 -0.00161 -0.02439 D2 0.00088 -0.00497 -0.00061 0.00088 -0.00061 D3 0.00089 -0.00497 -0.00062 0.00089 -0.00062 D4 0.00336 0.00308 0.02316 0.00337 0.02316 A6 D1 D2 D3 D4 A6 0.12714 D1 -0.01304 0.03857 D2 -0.00497 0.00423 0.00311 D3 -0.00497 0.00424 0.00081 0.00311 D4 0.00309 -0.02780 -0.00261 -0.00261 0.02488 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02228 0.05801 0.12433 0.16000 0.16000 Eigenvalues --- 0.18904 0.36616 0.44329 0.44553 0.44553 Eigenvalues --- 0.463431000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.22822261D-02 Quartic linear search produced a step of 0.01099. Iteration 1 RMS(Cart)= 0.00008280 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92287 0.00000 -0.00000 0.00000 0.00000 1.92288 R2 2.79681 -0.00001 -0.00000 -0.00003 -0.00003 2.79678 R3 1.92475 0.00000 -0.00000 -0.00000 -0.00001 1.92474 R4 1.92288 0.00000 -0.00000 0.00000 0.00000 1.92288 R5 1.92475 0.00000 -0.00000 -0.00000 -0.00001 1.92474 A1 1.88398 0.00025 0.00005 -0.00001 0.00003 1.88401 A2 1.82057 0.00061 0.00009 0.00004 0.00013 1.82069 A3 1.89219 0.00024 0.00003 -0.00003 -0.00001 1.89218 A4 1.88398 0.00025 0.00005 -0.00001 0.00003 1.88401 A5 1.89218 0.00024 0.00003 -0.00003 -0.00001 1.89217 A6 1.82056 0.00061 0.00009 0.00004 0.00013 1.82069 D1 -2.05949 -0.00168 -0.00000 0.00000 0.00000 -2.05949 D2 -0.09711 -0.00073 0.00014 0.00002 0.00016 -0.09695 D3 -0.09710 -0.00073 0.00014 0.00002 0.00016 -0.09694 D4 1.86528 0.00022 0.00028 0.00004 0.00032 1.86559 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000160 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.168136D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.48 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0185 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0185 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.944 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 104.3109 -DE/DX = 0.0006 ! ! A3 A(3,2,5) 108.4143 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 107.9441 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 108.4139 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 104.3106 -DE/DX = 0.0006 ! ! D1 D(1,2,3,4) -118.0001 -DE/DX = -0.0017 ! ! D2 D(1,2,3,6) -5.5641 -DE/DX = -0.0007 ! ! D3 D(5,2,3,4) -5.5635 -DE/DX = -0.0007 ! ! D4 D(5,2,3,6) 106.8725 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00297078 RMS(Int)= 0.00294558 Iteration 2 RMS(Cart)= 0.00001326 RMS(Int)= 0.00294556 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00294556 Iteration 1 RMS(Cart)= 0.00126772 RMS(Int)= 0.00125994 Iteration 2 RMS(Cart)= 0.00054202 RMS(Int)= 0.00140589 Iteration 3 RMS(Cart)= 0.00023203 RMS(Int)= 0.00154292 Iteration 4 RMS(Cart)= 0.00009938 RMS(Int)= 0.00161159 Iteration 5 RMS(Cart)= 0.00004258 RMS(Int)= 0.00164257 Iteration 6 RMS(Cart)= 0.00001824 RMS(Int)= 0.00165611 Iteration 7 RMS(Cart)= 0.00000782 RMS(Int)= 0.00166196 Iteration 8 RMS(Cart)= 0.00000335 RMS(Int)= 0.00166447 Iteration 9 RMS(Cart)= 0.00000143 RMS(Int)= 0.00166555 Iteration 10 RMS(Cart)= 0.00000061 RMS(Int)= 0.00166601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027766 -1.077660 0.926248 2 7 0 0.172727 -0.198434 0.454908 3 7 0 1.554468 0.198435 0.806561 4 1 0 1.505253 1.077659 1.316404 5 1 0 -0.469326 0.463856 0.886816 6 1 0 1.911932 -0.463855 1.492850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017545 0.000000 3 N 2.036223 1.479990 0.000000 4 H 2.673531 2.036225 1.017545 0.000000 5 H 1.603996 1.018531 2.042701 2.111933 0.000000 6 H 2.111924 2.042696 1.018529 1.603991 2.626464 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.2813718 24.2239356 22.5475075 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9001308327 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.67D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000920 -0.000799 -0.003615 Rot= 1.000000 0.000053 0.000000 -0.000206 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898677208 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000494027 -0.001239440 -0.001543077 2 7 -0.001023645 0.000843576 0.001766032 3 7 0.000054813 -0.000843796 0.002040507 4 1 0.000303911 0.001239537 -0.001591820 5 1 -0.000159633 0.000399976 -0.000398506 6 1 0.000330528 -0.000399853 -0.000273135 ------------------------------------------------------------------- Cartesian Forces: Max 0.002040507 RMS 0.001021140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002263851 RMS 0.000838888 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 244 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45121 R2 -0.00170 0.26978 R3 0.00184 0.00265 0.44414 R4 0.00569 -0.00169 0.00183 0.45122 R5 0.00183 0.00264 -0.00139 0.00183 0.44413 A1 -0.00684 0.04020 0.00039 -0.00684 0.00038 A2 0.00349 -0.02874 0.01194 0.00349 0.01194 A3 0.01342 0.06763 0.01387 0.01342 0.01387 A4 -0.00683 0.04021 0.00039 -0.00684 0.00039 A5 0.01342 0.06762 0.01387 0.01343 0.01387 A6 0.00349 -0.02874 0.01195 0.00350 0.01195 D1 -0.01321 -0.04381 -0.00614 -0.01321 -0.00613 D2 -0.00185 -0.00727 -0.00082 -0.00185 -0.00082 D3 -0.00185 -0.00727 -0.00082 -0.00185 -0.00082 D4 0.00951 0.02927 0.00450 0.00951 0.00449 A1 A2 A3 A4 A5 A1 0.16659 A2 -0.01725 0.12715 A3 -0.00942 -0.03722 0.17524 A4 0.00660 -0.01725 -0.00941 0.16660 A5 -0.00942 -0.03723 0.01524 -0.00942 0.17524 A6 -0.01724 -0.03286 -0.03723 -0.01724 -0.03723 D1 -0.00160 -0.01303 -0.02439 -0.00161 -0.02439 D2 0.00088 -0.00497 -0.00061 0.00088 -0.00061 D3 0.00089 -0.00497 -0.00062 0.00089 -0.00062 D4 0.00336 0.00308 0.02316 0.00337 0.02316 A6 D1 D2 D3 D4 A6 0.12714 D1 -0.01304 0.03857 D2 -0.00497 0.00423 0.00311 D3 -0.00497 0.00424 0.00081 0.00311 D4 0.00309 -0.02780 -0.00261 -0.00261 0.02488 ITU= 0 Eigenvalues --- 0.02237 0.05859 0.12415 0.16000 0.16000 Eigenvalues --- 0.18908 0.36611 0.44331 0.44553 0.44553 Eigenvalues --- 0.463441000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.85608204D-05 EMin= 2.23679909D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00723590 RMS(Int)= 0.00005781 Iteration 2 RMS(Cart)= 0.00004396 RMS(Int)= 0.00001395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001395 Iteration 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92288 0.00026 0.00000 -0.00000 -0.00000 1.92288 R2 2.79678 0.00068 0.00000 -0.00024 -0.00024 2.79654 R3 1.92474 0.00019 0.00000 -0.00038 -0.00038 1.92436 R4 1.92288 0.00026 0.00000 -0.00000 -0.00000 1.92288 R5 1.92474 0.00019 0.00000 -0.00038 -0.00038 1.92436 A1 1.88136 0.00069 0.00000 0.00416 0.00414 1.88551 A2 1.81442 0.00087 0.00000 0.00822 0.00819 1.82261 A3 1.88957 0.00052 0.00000 0.00244 0.00243 1.89200 A4 1.88137 0.00069 0.00000 0.00416 0.00414 1.88551 A5 1.88956 0.00052 0.00000 0.00244 0.00243 1.89199 A6 1.81441 0.00087 0.00000 0.00822 0.00819 1.82260 D1 -2.04204 -0.00226 0.00000 0.00000 -0.00000 -2.04204 D2 -0.08933 -0.00067 0.00000 0.01269 0.01270 -0.07663 D3 -0.08932 -0.00067 0.00000 0.01269 0.01270 -0.07662 D4 1.86339 0.00092 0.00000 0.02539 0.02541 1.88879 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.014696 0.001800 NO RMS Displacement 0.007237 0.001200 NO Predicted change in Energy=-1.424519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.030031 -1.079519 0.928808 2 7 0 0.172323 -0.200092 0.458641 3 7 0 1.553038 0.200092 0.810033 4 1 0 1.506018 1.079517 1.319736 5 1 0 -0.472481 0.466608 0.879039 6 1 0 1.918422 -0.466606 1.487528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017544 0.000000 3 N 2.039025 1.479864 0.000000 4 H 2.678378 2.039026 1.017544 0.000000 5 H 1.608958 1.018329 2.044143 2.117624 0.000000 6 H 2.117617 2.044138 1.018328 1.608953 2.637720 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.4988776 24.2227551 22.5070244 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8909121260 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.71D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001154 -0.001969 0.004540 Rot= 1.000000 0.000129 -0.000000 -0.000509 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898691538 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000442741 -0.000642911 -0.001005470 2 7 -0.000512366 0.000904173 0.000992349 3 7 -0.000024341 -0.000904209 0.001116567 4 1 0.000091795 0.000642957 -0.001095047 5 1 0.000003427 0.000007400 -0.000003799 6 1 -0.000001257 -0.000007408 -0.000004600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116567 RMS 0.000639928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334663 RMS 0.000454913 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 244 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.43D-05 DEPred=-1.42D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 8.4853D-01 1.0169D-01 Trust test= 1.01D+00 RLast= 3.39D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45119 R2 -0.00162 0.27033 R3 0.00184 0.00275 0.44415 R4 0.00567 -0.00162 0.00184 0.45119 R5 0.00183 0.00274 -0.00138 0.00183 0.44415 A1 -0.00686 0.04039 0.00040 -0.00687 0.00040 A2 0.00344 -0.02867 0.01193 0.00344 0.01193 A3 0.01344 0.06784 0.01390 0.01344 0.01390 A4 -0.00686 0.04040 0.00041 -0.00686 0.00040 A5 0.01344 0.06784 0.01390 0.01344 0.01390 A6 0.00344 -0.02867 0.01194 0.00345 0.01194 D1 -0.01321 -0.04431 -0.00621 -0.01322 -0.00620 D2 -0.00187 -0.00738 -0.00085 -0.00187 -0.00084 D3 -0.00187 -0.00738 -0.00084 -0.00188 -0.00084 D4 0.00946 0.02955 0.00452 0.00947 0.00451 A1 A2 A3 A4 A5 A1 0.16658 A2 -0.01732 0.12705 A3 -0.00936 -0.03721 0.17532 A4 0.00658 -0.01732 -0.00936 0.16659 A5 -0.00937 -0.03722 0.01532 -0.00937 0.17532 A6 -0.01731 -0.03296 -0.03722 -0.01731 -0.03723 D1 -0.00168 -0.01299 -0.02457 -0.00169 -0.02457 D2 0.00083 -0.00501 -0.00066 0.00082 -0.00066 D3 0.00083 -0.00501 -0.00067 0.00083 -0.00067 D4 0.00334 0.00298 0.02324 0.00335 0.02324 A6 D1 D2 D3 D4 A6 0.12704 D1 -0.01299 0.03893 D2 -0.00501 0.00436 0.00313 D3 -0.00501 0.00436 0.00083 0.00313 D4 0.00298 -0.02791 -0.00269 -0.00269 0.02483 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02198 0.05784 0.12440 0.16000 0.16000 Eigenvalues --- 0.18902 0.36681 0.44333 0.44553 0.44553 Eigenvalues --- 0.463431000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.19763523D-02 Quartic linear search produced a step of 0.01181. Iteration 1 RMS(Cart)= 0.00008950 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92288 0.00000 -0.00000 -0.00000 -0.00000 1.92288 R2 2.79654 -0.00001 -0.00000 -0.00004 -0.00004 2.79650 R3 1.92436 0.00000 -0.00000 -0.00000 -0.00001 1.92436 R4 1.92288 0.00000 -0.00000 -0.00000 -0.00000 1.92288 R5 1.92436 0.00000 -0.00000 -0.00000 -0.00001 1.92435 A1 1.88551 0.00020 0.00005 -0.00001 0.00004 1.88554 A2 1.82261 0.00048 0.00010 0.00003 0.00013 1.82274 A3 1.89200 0.00019 0.00003 -0.00003 0.00000 1.89200 A4 1.88551 0.00020 0.00005 -0.00001 0.00004 1.88555 A5 1.89199 0.00019 0.00003 -0.00003 0.00000 1.89199 A6 1.82260 0.00048 0.00010 0.00003 0.00013 1.82273 D1 -2.04204 -0.00133 -0.00000 0.00000 0.00000 -2.04204 D2 -0.07663 -0.00058 0.00015 0.00002 0.00017 -0.07645 D3 -0.07662 -0.00058 0.00015 0.00002 0.00017 -0.07644 D4 1.88879 0.00018 0.00030 0.00004 0.00034 1.88914 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000178 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-3.181478D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4799 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0183 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0183 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0315 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 104.4278 -DE/DX = 0.0005 ! ! A3 A(3,2,5) 108.4034 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 108.0316 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 108.4031 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 104.4274 -DE/DX = 0.0005 ! ! D1 D(1,2,3,4) -117.0001 -DE/DX = -0.0013 ! ! D2 D(1,2,3,6) -4.3904 -DE/DX = -0.0006 ! ! D3 D(5,2,3,4) -4.3898 -DE/DX = -0.0006 ! ! D4 D(5,2,3,6) 108.22 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00297186 RMS(Int)= 0.00294376 Iteration 2 RMS(Cart)= 0.00001329 RMS(Int)= 0.00294373 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00294373 Iteration 1 RMS(Cart)= 0.00126660 RMS(Int)= 0.00125761 Iteration 2 RMS(Cart)= 0.00054088 RMS(Int)= 0.00140325 Iteration 3 RMS(Cart)= 0.00023126 RMS(Int)= 0.00153980 Iteration 4 RMS(Cart)= 0.00009893 RMS(Int)= 0.00160814 Iteration 5 RMS(Cart)= 0.00004233 RMS(Int)= 0.00163893 Iteration 6 RMS(Cart)= 0.00001811 RMS(Int)= 0.00165236 Iteration 7 RMS(Cart)= 0.00000775 RMS(Int)= 0.00165816 Iteration 8 RMS(Cart)= 0.00000332 RMS(Int)= 0.00166065 Iteration 9 RMS(Cart)= 0.00000142 RMS(Int)= 0.00166172 Iteration 10 RMS(Cart)= 0.00000061 RMS(Int)= 0.00166218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028777 -1.076003 0.933945 2 7 0 0.173250 -0.200790 0.455837 3 7 0 1.553564 0.200790 0.807127 4 1 0 1.502460 1.076002 1.323648 5 1 0 -0.470169 0.466221 0.877851 6 1 0 1.916959 -0.466220 1.485379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017547 0.000000 3 N 2.037176 1.479844 0.000000 4 H 2.669772 2.037178 1.017547 0.000000 5 H 1.605126 1.018326 2.042291 2.112305 0.000000 6 H 2.112298 2.042286 1.018325 1.605122 2.633803 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.3406500 24.2298260 22.5411775 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9015064261 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.67D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000916 -0.000823 -0.003598 Rot= 1.000000 0.000054 0.000000 -0.000213 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898642178 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000385070 -0.001083960 -0.001270200 2 7 -0.000893343 0.000635547 0.001501996 3 7 0.000066598 -0.000635671 0.001746316 4 1 0.000269097 0.001084012 -0.001299871 5 1 -0.000158873 0.000394842 -0.000401689 6 1 0.000331451 -0.000394771 -0.000276552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746316 RMS 0.000865210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001918260 RMS 0.000730466 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 245 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45119 R2 -0.00162 0.27033 R3 0.00184 0.00275 0.44415 R4 0.00567 -0.00162 0.00184 0.45119 R5 0.00183 0.00274 -0.00138 0.00183 0.44415 A1 -0.00686 0.04039 0.00040 -0.00687 0.00040 A2 0.00344 -0.02867 0.01193 0.00344 0.01193 A3 0.01344 0.06784 0.01390 0.01344 0.01390 A4 -0.00686 0.04040 0.00041 -0.00686 0.00040 A5 0.01344 0.06784 0.01390 0.01344 0.01390 A6 0.00344 -0.02867 0.01194 0.00345 0.01194 D1 -0.01321 -0.04431 -0.00621 -0.01322 -0.00620 D2 -0.00187 -0.00738 -0.00085 -0.00187 -0.00084 D3 -0.00187 -0.00738 -0.00084 -0.00188 -0.00084 D4 0.00946 0.02955 0.00452 0.00947 0.00451 A1 A2 A3 A4 A5 A1 0.16658 A2 -0.01732 0.12705 A3 -0.00936 -0.03721 0.17532 A4 0.00658 -0.01732 -0.00936 0.16659 A5 -0.00937 -0.03722 0.01532 -0.00937 0.17532 A6 -0.01731 -0.03296 -0.03722 -0.01731 -0.03723 D1 -0.00168 -0.01299 -0.02457 -0.00169 -0.02457 D2 0.00083 -0.00501 -0.00066 0.00082 -0.00066 D3 0.00083 -0.00501 -0.00067 0.00083 -0.00067 D4 0.00334 0.00298 0.02324 0.00335 0.02324 A6 D1 D2 D3 D4 A6 0.12704 D1 -0.01299 0.03893 D2 -0.00501 0.00436 0.00313 D3 -0.00501 0.00436 0.00083 0.00313 D4 0.00298 -0.02791 -0.00269 -0.00269 0.02483 ITU= 0 Eigenvalues --- 0.02206 0.05843 0.12423 0.16000 0.16000 Eigenvalues --- 0.18906 0.36676 0.44335 0.44553 0.44553 Eigenvalues --- 0.463441000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.86850930D-05 EMin= 2.20615303D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00730575 RMS(Int)= 0.00005905 Iteration 2 RMS(Cart)= 0.00004493 RMS(Int)= 0.00001427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001427 Iteration 1 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92288 0.00026 0.00000 -0.00000 -0.00000 1.92288 R2 2.79650 0.00068 0.00000 -0.00032 -0.00032 2.79618 R3 1.92436 0.00019 0.00000 -0.00039 -0.00039 1.92397 R4 1.92289 0.00026 0.00000 -0.00000 -0.00000 1.92288 R5 1.92435 0.00019 0.00000 -0.00038 -0.00038 1.92397 A1 1.88290 0.00063 0.00000 0.00419 0.00417 1.88707 A2 1.81648 0.00075 0.00000 0.00829 0.00826 1.82474 A3 1.88938 0.00046 0.00000 0.00246 0.00245 1.89183 A4 1.88290 0.00063 0.00000 0.00419 0.00417 1.88707 A5 1.88937 0.00046 0.00000 0.00246 0.00245 1.89182 A6 1.81647 0.00075 0.00000 0.00829 0.00826 1.82473 D1 -2.02458 -0.00192 0.00000 0.00000 -0.00000 -2.02458 D2 -0.06884 -0.00052 0.00000 0.01283 0.01284 -0.05600 D3 -0.06883 -0.00052 0.00000 0.01283 0.01284 -0.05599 D4 1.88692 0.00088 0.00000 0.02566 0.02568 1.91259 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.014909 0.001800 NO RMS Displacement 0.007307 0.001200 NO Predicted change in Energy=-1.432075D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.031089 -1.077851 0.936544 2 7 0 0.172850 -0.202424 0.459641 3 7 0 1.552097 0.202424 0.810659 4 1 0 1.503248 1.077849 1.327037 5 1 0 -0.473291 0.468926 0.869961 6 1 0 1.923474 -0.468925 1.479942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017546 0.000000 3 N 2.039958 1.479675 0.000000 4 H 2.674643 2.039959 1.017546 0.000000 5 H 1.610123 1.018122 2.043707 2.118115 0.000000 6 H 2.118110 2.043703 1.018121 1.610118 2.645020 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.5612077 24.2296238 22.5015724 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8928560265 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.71D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001175 -0.001949 0.004622 Rot= 1.000000 0.000128 -0.000000 -0.000503 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898656586 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000328071 -0.000480402 -0.000735123 2 7 -0.000378996 0.000673652 0.000727157 3 7 -0.000014743 -0.000673612 0.000819878 4 1 0.000063244 0.000480406 -0.000802540 5 1 0.000002836 0.000007252 -0.000004326 6 1 -0.000000411 -0.000007296 -0.000005046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819878 RMS 0.000472006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000983435 RMS 0.000335048 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 245 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.44D-05 DEPred=-1.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 8.4853D-01 1.0273D-01 Trust test= 1.01D+00 RLast= 3.42D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45117 R2 -0.00155 0.27089 R3 0.00184 0.00285 0.44417 R4 0.00564 -0.00154 0.00184 0.45117 R5 0.00183 0.00284 -0.00136 0.00183 0.44416 A1 -0.00689 0.04057 0.00041 -0.00689 0.00041 A2 0.00339 -0.02860 0.01192 0.00339 0.01192 A3 0.01345 0.06805 0.01394 0.01346 0.01394 A4 -0.00689 0.04058 0.00042 -0.00689 0.00041 A5 0.01345 0.06804 0.01394 0.01346 0.01393 A6 0.00339 -0.02860 0.01193 0.00339 0.01192 D1 -0.01322 -0.04482 -0.00627 -0.01322 -0.00626 D2 -0.00190 -0.00749 -0.00087 -0.00190 -0.00087 D3 -0.00190 -0.00750 -0.00087 -0.00190 -0.00087 D4 0.00942 0.02983 0.00454 0.00943 0.00453 A1 A2 A3 A4 A5 A1 0.16656 A2 -0.01739 0.12694 A3 -0.00931 -0.03721 0.17539 A4 0.00656 -0.01739 -0.00931 0.16657 A5 -0.00932 -0.03722 0.01539 -0.00932 0.17540 A6 -0.01738 -0.03306 -0.03722 -0.01738 -0.03722 D1 -0.00175 -0.01294 -0.02474 -0.00176 -0.02473 D2 0.00077 -0.00504 -0.00071 0.00077 -0.00071 D3 0.00078 -0.00504 -0.00071 0.00078 -0.00071 D4 0.00331 0.00287 0.02331 0.00332 0.02331 A6 D1 D2 D3 D4 A6 0.12693 D1 -0.01294 0.03927 D2 -0.00504 0.00448 0.00315 D3 -0.00504 0.00448 0.00085 0.00315 D4 0.00287 -0.02802 -0.00277 -0.00277 0.02478 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02167 0.05767 0.12448 0.16000 0.16000 Eigenvalues --- 0.18900 0.36745 0.44336 0.44553 0.44553 Eigenvalues --- 0.463431000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.16654904D-02 Quartic linear search produced a step of 0.01268. Iteration 1 RMS(Cart)= 0.00009694 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92288 0.00000 -0.00000 -0.00000 -0.00000 1.92288 R2 2.79618 -0.00001 -0.00000 -0.00004 -0.00005 2.79613 R3 1.92397 0.00000 -0.00000 -0.00000 -0.00001 1.92396 R4 1.92288 0.00000 -0.00000 -0.00000 -0.00000 1.92288 R5 1.92397 0.00000 -0.00000 -0.00000 -0.00001 1.92396 A1 1.88707 0.00015 0.00005 -0.00001 0.00005 1.88712 A2 1.82474 0.00036 0.00010 0.00003 0.00013 1.82487 A3 1.89183 0.00014 0.00003 -0.00002 0.00001 1.89184 A4 1.88707 0.00015 0.00005 -0.00001 0.00005 1.88712 A5 1.89182 0.00014 0.00003 -0.00002 0.00001 1.89183 A6 1.82473 0.00036 0.00010 0.00003 0.00013 1.82486 D1 -2.02458 -0.00098 -0.00000 0.00000 0.00000 -2.02458 D2 -0.05600 -0.00042 0.00016 0.00002 0.00018 -0.05582 D3 -0.05599 -0.00042 0.00016 0.00002 0.00018 -0.05581 D4 1.91259 0.00013 0.00033 0.00004 0.00037 1.91296 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-6.399770D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4797 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0181 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0181 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.1212 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 104.5498 -DE/DX = 0.0004 ! ! A3 A(3,2,5) 108.3937 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 108.1212 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 108.3934 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 104.5494 -DE/DX = 0.0004 ! ! D1 D(1,2,3,4) -116.0001 -DE/DX = -0.001 ! ! D2 D(1,2,3,6) -3.2086 -DE/DX = -0.0004 ! ! D3 D(5,2,3,4) -3.208 -DE/DX = -0.0004 ! ! D4 D(5,2,3,6) 109.5835 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00297295 RMS(Int)= 0.00294184 Iteration 2 RMS(Cart)= 0.00001332 RMS(Int)= 0.00294182 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00294182 Iteration 1 RMS(Cart)= 0.00126540 RMS(Int)= 0.00125517 Iteration 2 RMS(Cart)= 0.00053967 RMS(Int)= 0.00140047 Iteration 3 RMS(Cart)= 0.00023044 RMS(Int)= 0.00153652 Iteration 4 RMS(Cart)= 0.00009845 RMS(Int)= 0.00160452 Iteration 5 RMS(Cart)= 0.00004207 RMS(Int)= 0.00163510 Iteration 6 RMS(Cart)= 0.00001798 RMS(Int)= 0.00164844 Iteration 7 RMS(Cart)= 0.00000768 RMS(Int)= 0.00165418 Iteration 8 RMS(Cart)= 0.00000328 RMS(Int)= 0.00165665 Iteration 9 RMS(Cart)= 0.00000140 RMS(Int)= 0.00165770 Iteration 10 RMS(Cart)= 0.00000060 RMS(Int)= 0.00165815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029836 -1.074294 0.941658 2 7 0 0.173784 -0.203141 0.456853 3 7 0 1.552610 0.203141 0.807764 4 1 0 1.499702 1.074292 1.330930 5 1 0 -0.471002 0.468526 0.868775 6 1 0 1.922031 -0.468524 1.477806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017548 0.000000 3 N 2.038112 1.479650 0.000000 4 H 2.665978 2.038113 1.017549 0.000000 5 H 1.606310 1.018118 2.041851 2.112869 0.000000 6 H 2.112864 2.041847 1.018117 1.606305 2.641134 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.4030180 24.2366805 22.5358821 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9034900126 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.68D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000911 -0.000848 -0.003580 Rot= 1.000000 0.000056 0.000000 -0.000219 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898618004 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000272183 -0.000920403 -0.000995413 2 7 -0.000757630 0.000415799 0.001236147 3 7 0.000074470 -0.000415838 0.001447885 4 1 0.000236834 0.000920436 -0.001004329 5 1 -0.000158085 0.000389539 -0.000404581 6 1 0.000332229 -0.000389534 -0.000279709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447885 RMS 0.000709248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001565197 RMS 0.000623501 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 246 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45117 R2 -0.00155 0.27089 R3 0.00184 0.00285 0.44417 R4 0.00564 -0.00154 0.00184 0.45117 R5 0.00183 0.00284 -0.00136 0.00183 0.44416 A1 -0.00689 0.04057 0.00041 -0.00689 0.00041 A2 0.00339 -0.02860 0.01192 0.00339 0.01192 A3 0.01345 0.06805 0.01394 0.01346 0.01394 A4 -0.00689 0.04058 0.00042 -0.00689 0.00041 A5 0.01345 0.06804 0.01394 0.01346 0.01393 A6 0.00339 -0.02860 0.01193 0.00339 0.01192 D1 -0.01322 -0.04482 -0.00627 -0.01322 -0.00626 D2 -0.00190 -0.00749 -0.00087 -0.00190 -0.00087 D3 -0.00190 -0.00750 -0.00087 -0.00190 -0.00087 D4 0.00942 0.02983 0.00454 0.00943 0.00453 A1 A2 A3 A4 A5 A1 0.16656 A2 -0.01739 0.12694 A3 -0.00931 -0.03721 0.17539 A4 0.00656 -0.01739 -0.00931 0.16657 A5 -0.00932 -0.03722 0.01539 -0.00932 0.17540 A6 -0.01738 -0.03306 -0.03722 -0.01738 -0.03722 D1 -0.00175 -0.01294 -0.02474 -0.00176 -0.02473 D2 0.00077 -0.00504 -0.00071 0.00077 -0.00071 D3 0.00078 -0.00504 -0.00071 0.00078 -0.00071 D4 0.00331 0.00287 0.02331 0.00332 0.02331 A6 D1 D2 D3 D4 A6 0.12693 D1 -0.01294 0.03927 D2 -0.00504 0.00448 0.00315 D3 -0.00504 0.00448 0.00085 0.00315 D4 0.00287 -0.02802 -0.00277 -0.00277 0.02478 ITU= 0 Eigenvalues --- 0.02175 0.05825 0.12431 0.16000 0.16000 Eigenvalues --- 0.18904 0.36741 0.44338 0.44553 0.44553 Eigenvalues --- 0.463451000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.87891700D-05 EMin= 2.17500316D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00737490 RMS(Int)= 0.00006029 Iteration 2 RMS(Cart)= 0.00004592 RMS(Int)= 0.00001460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001460 Iteration 1 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92289 0.00026 0.00000 -0.00000 -0.00000 1.92289 R2 2.79613 0.00067 0.00000 -0.00040 -0.00040 2.79573 R3 1.92396 0.00019 0.00000 -0.00039 -0.00039 1.92357 R4 1.92289 0.00026 0.00000 -0.00000 -0.00000 1.92289 R5 1.92396 0.00019 0.00000 -0.00039 -0.00039 1.92357 A1 1.88447 0.00057 0.00000 0.00422 0.00420 1.88867 A2 1.81863 0.00062 0.00000 0.00836 0.00833 1.82696 A3 1.88921 0.00041 0.00000 0.00248 0.00247 1.89168 A4 1.88447 0.00057 0.00000 0.00422 0.00420 1.88867 A5 1.88921 0.00041 0.00000 0.00248 0.00247 1.89167 A6 1.81862 0.00062 0.00000 0.00836 0.00833 1.82695 D1 -2.00713 -0.00157 0.00000 0.00000 -0.00000 -2.00713 D2 -0.04821 -0.00037 0.00000 0.01296 0.01297 -0.03524 D3 -0.04820 -0.00037 0.00000 0.01296 0.01297 -0.03523 D4 1.91073 0.00083 0.00000 0.02592 0.02594 1.93667 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.015120 0.001800 NO RMS Displacement 0.007376 0.001200 NO Predicted change in Energy=-1.438698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.032195 -1.076129 0.944297 2 7 0 0.173388 -0.204750 0.460729 3 7 0 1.551105 0.204751 0.811357 4 1 0 1.500512 1.076127 1.334375 5 1 0 -0.474088 0.471181 0.860773 6 1 0 1.928568 -0.471179 1.472254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017548 0.000000 3 N 2.040874 1.479438 0.000000 4 H 2.670872 2.040873 1.017548 0.000000 5 H 1.611339 1.017912 2.043241 2.118798 0.000000 6 H 2.118795 2.043239 1.017911 1.611334 2.652302 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.6266593 24.2374620 22.4971946 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8954216574 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.72D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001196 -0.001928 0.004705 Rot= 1.000000 0.000127 -0.000000 -0.000498 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898632482 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000209523 -0.000310128 -0.000463438 2 7 -0.000240191 0.000431431 0.000461050 3 7 -0.000009466 -0.000431323 0.000519781 4 1 0.000037459 0.000310084 -0.000507005 5 1 0.000002216 0.000007087 -0.000004884 6 1 0.000000459 -0.000007151 -0.000005504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519781 RMS 0.000300215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625320 RMS 0.000212956 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 246 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.45D-05 DEPred=-1.44D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 8.4853D-01 1.0376D-01 Trust test= 1.01D+00 RLast= 3.46D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45115 R2 -0.00147 0.27145 R3 0.00184 0.00295 0.44418 R4 0.00562 -0.00146 0.00184 0.45115 R5 0.00183 0.00294 -0.00135 0.00183 0.44417 A1 -0.00692 0.04076 0.00042 -0.00692 0.00042 A2 0.00334 -0.02852 0.01191 0.00334 0.01191 A3 0.01347 0.06825 0.01397 0.01347 0.01397 A4 -0.00691 0.04077 0.00043 -0.00692 0.00042 A5 0.01347 0.06825 0.01397 0.01347 0.01396 A6 0.00334 -0.02852 0.01191 0.00334 0.01191 D1 -0.01323 -0.04534 -0.00634 -0.01323 -0.00632 D2 -0.00192 -0.00761 -0.00089 -0.00192 -0.00089 D3 -0.00192 -0.00761 -0.00089 -0.00192 -0.00089 D4 0.00938 0.03012 0.00455 0.00939 0.00454 A1 A2 A3 A4 A5 A1 0.16654 A2 -0.01746 0.12684 A3 -0.00927 -0.03721 0.17546 A4 0.00654 -0.01746 -0.00927 0.16655 A5 -0.00928 -0.03722 0.01546 -0.00928 0.17546 A6 -0.01746 -0.03316 -0.03722 -0.01745 -0.03723 D1 -0.00181 -0.01289 -0.02489 -0.00182 -0.02488 D2 0.00073 -0.00507 -0.00075 0.00072 -0.00075 D3 0.00073 -0.00507 -0.00076 0.00073 -0.00076 D4 0.00327 0.00275 0.02338 0.00328 0.02338 A6 D1 D2 D3 D4 A6 0.12683 D1 -0.01289 0.03961 D2 -0.00507 0.00459 0.00317 D3 -0.00507 0.00460 0.00087 0.00318 D4 0.00276 -0.02812 -0.00285 -0.00285 0.02473 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02135 0.05748 0.12457 0.16000 0.16000 Eigenvalues --- 0.18899 0.36809 0.44340 0.44553 0.44553 Eigenvalues --- 0.463441000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.13497626D-02 Quartic linear search produced a step of 0.01359. Iteration 1 RMS(Cart)= 0.00010507 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92289 0.00000 -0.00000 -0.00000 -0.00000 1.92288 R2 2.79573 -0.00001 -0.00001 -0.00005 -0.00006 2.79568 R3 1.92357 0.00000 -0.00001 -0.00000 -0.00001 1.92357 R4 1.92289 0.00000 -0.00000 -0.00000 -0.00000 1.92289 R5 1.92357 0.00000 -0.00001 -0.00000 -0.00001 1.92357 A1 1.88867 0.00010 0.00006 -0.00000 0.00006 1.88873 A2 1.82696 0.00023 0.00011 0.00002 0.00014 1.82709 A3 1.89168 0.00009 0.00003 -0.00001 0.00002 1.89170 A4 1.88867 0.00010 0.00006 -0.00000 0.00006 1.88873 A5 1.89167 0.00009 0.00003 -0.00001 0.00002 1.89169 A6 1.82695 0.00023 0.00011 0.00002 0.00014 1.82709 D1 -2.00713 -0.00063 -0.00000 0.00000 0.00000 -2.00713 D2 -0.03524 -0.00027 0.00018 0.00002 0.00020 -0.03504 D3 -0.03523 -0.00027 0.00018 0.00002 0.00020 -0.03503 D4 1.93667 0.00009 0.00035 0.00004 0.00040 1.93706 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000216 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-1.713272D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0179 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0179 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.213 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 104.677 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 108.3851 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 108.2129 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 108.3849 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 104.6765 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -115.0001 -DE/DX = -0.0006 ! ! D2 D(1,2,3,6) -2.0189 -DE/DX = -0.0003 ! ! D3 D(5,2,3,4) -2.0183 -DE/DX = -0.0003 ! ! D4 D(5,2,3,6) 110.9629 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00297404 RMS(Int)= 0.00293983 Iteration 2 RMS(Cart)= 0.00001334 RMS(Int)= 0.00293980 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00293980 Iteration 1 RMS(Cart)= 0.00126413 RMS(Int)= 0.00125260 Iteration 2 RMS(Cart)= 0.00053839 RMS(Int)= 0.00139756 Iteration 3 RMS(Cart)= 0.00022959 RMS(Int)= 0.00153309 Iteration 4 RMS(Cart)= 0.00009796 RMS(Int)= 0.00160072 Iteration 5 RMS(Cart)= 0.00004180 RMS(Int)= 0.00163110 Iteration 6 RMS(Cart)= 0.00001784 RMS(Int)= 0.00164432 Iteration 7 RMS(Cart)= 0.00000762 RMS(Int)= 0.00165001 Iteration 8 RMS(Cart)= 0.00000325 RMS(Int)= 0.00165245 Iteration 9 RMS(Cart)= 0.00000139 RMS(Int)= 0.00165349 Iteration 10 RMS(Cart)= 0.00000059 RMS(Int)= 0.00165394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.030944 -1.072532 0.949388 2 7 0 0.174329 -0.205487 0.457958 3 7 0 1.551603 0.205487 0.808474 4 1 0 1.496979 1.072530 1.338249 5 1 0 -0.471822 0.470765 0.859588 6 1 0 1.927144 -0.470764 1.470130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017550 0.000000 3 N 2.039031 1.479408 0.000000 4 H 2.662152 2.039030 1.017550 0.000000 5 H 1.607546 1.017907 2.041381 2.113626 0.000000 6 H 2.113624 2.041378 1.017907 1.607541 2.648448 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.4685111 24.2445128 22.5316592 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9060962769 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.68D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000907 -0.000872 -0.003562 Rot= 1.000000 0.000057 0.000000 -0.000225 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898604868 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000155461 -0.000749012 -0.000719315 2 7 -0.000616524 0.000184558 0.000969062 3 7 0.000078224 -0.000184503 0.001145864 4 1 0.000207310 0.000749003 -0.000705834 5 1 -0.000157306 0.000384091 -0.000407170 6 1 0.000332835 -0.000384138 -0.000282608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145864 RMS 0.000557149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001205213 RMS 0.000520764 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 247 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45115 R2 -0.00147 0.27145 R3 0.00184 0.00295 0.44418 R4 0.00562 -0.00146 0.00184 0.45115 R5 0.00183 0.00294 -0.00135 0.00183 0.44417 A1 -0.00692 0.04076 0.00042 -0.00692 0.00042 A2 0.00334 -0.02852 0.01191 0.00334 0.01191 A3 0.01347 0.06825 0.01397 0.01347 0.01397 A4 -0.00691 0.04077 0.00043 -0.00692 0.00042 A5 0.01347 0.06825 0.01397 0.01347 0.01396 A6 0.00334 -0.02852 0.01191 0.00334 0.01191 D1 -0.01323 -0.04534 -0.00634 -0.01323 -0.00632 D2 -0.00192 -0.00761 -0.00089 -0.00192 -0.00089 D3 -0.00192 -0.00761 -0.00089 -0.00192 -0.00089 D4 0.00938 0.03012 0.00455 0.00939 0.00454 A1 A2 A3 A4 A5 A1 0.16654 A2 -0.01746 0.12684 A3 -0.00927 -0.03721 0.17546 A4 0.00654 -0.01746 -0.00927 0.16655 A5 -0.00928 -0.03722 0.01546 -0.00928 0.17546 A6 -0.01746 -0.03316 -0.03722 -0.01745 -0.03723 D1 -0.00181 -0.01289 -0.02489 -0.00182 -0.02488 D2 0.00073 -0.00507 -0.00075 0.00072 -0.00075 D3 0.00073 -0.00507 -0.00076 0.00073 -0.00076 D4 0.00327 0.00275 0.02338 0.00328 0.02338 A6 D1 D2 D3 D4 A6 0.12683 D1 -0.01289 0.03961 D2 -0.00507 0.00459 0.00317 D3 -0.00507 0.00460 0.00087 0.00318 D4 0.00276 -0.02812 -0.00285 -0.00285 0.02473 ITU= 0 Eigenvalues --- 0.02143 0.05807 0.12439 0.16000 0.16000 Eigenvalues --- 0.18903 0.36805 0.44342 0.44553 0.44553 Eigenvalues --- 0.463451000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.88723915D-05 EMin= 2.14336165D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00744333 RMS(Int)= 0.00006154 Iteration 2 RMS(Cart)= 0.00004693 RMS(Int)= 0.00001493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001493 Iteration 1 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92289 0.00026 0.00000 -0.00000 -0.00000 1.92289 R2 2.79568 0.00066 0.00000 -0.00048 -0.00048 2.79519 R3 1.92357 0.00019 0.00000 -0.00039 -0.00039 1.92317 R4 1.92289 0.00026 0.00000 -0.00000 -0.00000 1.92289 R5 1.92357 0.00019 0.00000 -0.00039 -0.00039 1.92317 A1 1.88608 0.00052 0.00000 0.00425 0.00423 1.89031 A2 1.82087 0.00049 0.00000 0.00843 0.00839 1.82926 A3 1.88906 0.00036 0.00000 0.00250 0.00249 1.89155 A4 1.88608 0.00052 0.00000 0.00425 0.00423 1.89031 A5 1.88906 0.00036 0.00000 0.00250 0.00249 1.89155 A6 1.82086 0.00049 0.00000 0.00843 0.00839 1.82926 D1 -1.98968 -0.00121 0.00000 0.00000 -0.00000 -1.98968 D2 -0.02744 -0.00021 0.00000 0.01309 0.01310 -0.01433 D3 -0.02743 -0.00021 0.00000 0.01309 0.01310 -0.01432 D4 1.93481 0.00078 0.00000 0.02619 0.02621 1.96102 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.015330 0.001800 NO RMS Displacement 0.007444 0.001200 NO Predicted change in Energy=-1.444354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033352 -1.074353 0.952066 2 7 0 0.173936 -0.207070 0.461904 3 7 0 1.550062 0.207070 0.812127 4 1 0 1.497813 1.074351 1.341752 5 1 0 -0.474870 0.473368 0.851476 6 1 0 1.933700 -0.473366 1.464461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017550 0.000000 3 N 2.041771 1.479152 0.000000 4 H 2.667067 2.041769 1.017550 0.000000 5 H 1.612605 1.017699 2.042746 2.119676 0.000000 6 H 2.119676 2.042744 1.017699 1.612601 2.659561 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.6952768 24.2462810 22.4939284 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8986231809 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.73D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001217 -0.001905 0.004787 Rot= 1.000000 0.000125 -0.000000 -0.000492 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898619406 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000087235 -0.000132332 -0.000191038 2 7 -0.000096042 0.000177771 0.000194648 3 7 -0.000008747 -0.000177613 0.000216902 4 1 0.000014623 0.000132243 -0.000209071 5 1 0.000001573 0.000006915 -0.000005488 6 1 0.000001358 -0.000006983 -0.000005953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216902 RMS 0.000124851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260897 RMS 0.000088880 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 247 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.45D-05 DEPred=-1.44D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 8.4853D-01 1.0478D-01 Trust test= 1.01D+00 RLast= 3.49D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45113 R2 -0.00138 0.27203 R3 0.00184 0.00306 0.44419 R4 0.00560 -0.00138 0.00184 0.45113 R5 0.00183 0.00304 -0.00134 0.00183 0.44418 A1 -0.00694 0.04095 0.00043 -0.00695 0.00043 A2 0.00329 -0.02844 0.01189 0.00329 0.01189 A3 0.01348 0.06845 0.01399 0.01348 0.01399 A4 -0.00694 0.04096 0.00044 -0.00694 0.00043 A5 0.01348 0.06845 0.01399 0.01348 0.01399 A6 0.00329 -0.02844 0.01190 0.00329 0.01190 D1 -0.01323 -0.04586 -0.00640 -0.01324 -0.00638 D2 -0.00194 -0.00772 -0.00092 -0.00194 -0.00091 D3 -0.00195 -0.00772 -0.00091 -0.00195 -0.00091 D4 0.00934 0.03041 0.00457 0.00934 0.00456 A1 A2 A3 A4 A5 A1 0.16651 A2 -0.01754 0.12673 A3 -0.00924 -0.03722 0.17552 A4 0.00652 -0.01753 -0.00923 0.16652 A5 -0.00924 -0.03723 0.01552 -0.00924 0.17552 A6 -0.01753 -0.03327 -0.03722 -0.01753 -0.03723 D1 -0.00187 -0.01283 -0.02503 -0.00188 -0.02502 D2 0.00068 -0.00509 -0.00080 0.00068 -0.00079 D3 0.00069 -0.00510 -0.00080 0.00069 -0.00080 D4 0.00323 0.00264 0.02344 0.00324 0.02343 A6 D1 D2 D3 D4 A6 0.12672 D1 -0.01283 0.03993 D2 -0.00509 0.00471 0.00320 D3 -0.00509 0.00471 0.00090 0.00320 D4 0.00264 -0.02821 -0.00292 -0.00292 0.02467 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02103 0.05729 0.12466 0.16000 0.16000 Eigenvalues --- 0.18899 0.36871 0.44343 0.44553 0.44553 Eigenvalues --- 0.463441000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.10291039D-02 Quartic linear search produced a step of 0.01454. Iteration 1 RMS(Cart)= 0.00011395 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92289 0.00000 -0.00000 -0.00000 -0.00000 1.92289 R2 2.79519 -0.00001 -0.00001 -0.00006 -0.00007 2.79512 R3 1.92317 0.00000 -0.00001 -0.00000 -0.00001 1.92316 R4 1.92289 0.00000 -0.00000 -0.00000 -0.00000 1.92289 R5 1.92317 0.00000 -0.00001 -0.00000 -0.00001 1.92316 A1 1.89031 0.00004 0.00006 0.00000 0.00006 1.89038 A2 1.82926 0.00010 0.00012 0.00002 0.00014 1.82941 A3 1.89155 0.00004 0.00004 -0.00001 0.00003 1.89158 A4 1.89031 0.00004 0.00006 0.00000 0.00006 1.89037 A5 1.89155 0.00004 0.00004 -0.00001 0.00003 1.89158 A6 1.82926 0.00010 0.00012 0.00002 0.00014 1.82940 D1 -1.98968 -0.00026 -0.00000 0.00000 0.00000 -1.98968 D2 -0.01433 -0.00011 0.00019 0.00002 0.00021 -0.01412 D3 -0.01432 -0.00011 0.00019 0.00002 0.00021 -0.01411 D4 1.96102 0.00004 0.00038 0.00004 0.00043 1.96145 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-2.914258D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4792 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0177 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0177 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3069 -DE/DX = 0.0 ! ! A2 A(1,2,5) 104.8091 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 108.3779 -DE/DX = 0.0 ! ! A4 A(2,3,4) 108.3067 -DE/DX = 0.0 ! ! A5 A(2,3,6) 108.3777 -DE/DX = 0.0 ! ! A6 A(4,3,6) 104.8087 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -114.0001 -DE/DX = -0.0003 ! ! D2 D(1,2,3,6) -0.8213 -DE/DX = -0.0001 ! ! D3 D(5,2,3,4) -0.8206 -DE/DX = -0.0001 ! ! D4 D(5,2,3,6) 112.3582 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00297513 RMS(Int)= 0.00293772 Iteration 2 RMS(Cart)= 0.00001337 RMS(Int)= 0.00293770 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00293770 Iteration 1 RMS(Cart)= 0.00126277 RMS(Int)= 0.00124992 Iteration 2 RMS(Cart)= 0.00053705 RMS(Int)= 0.00139452 Iteration 3 RMS(Cart)= 0.00022869 RMS(Int)= 0.00152950 Iteration 4 RMS(Cart)= 0.00009743 RMS(Int)= 0.00159675 Iteration 5 RMS(Cart)= 0.00004152 RMS(Int)= 0.00162691 Iteration 6 RMS(Cart)= 0.00001770 RMS(Int)= 0.00164002 Iteration 7 RMS(Cart)= 0.00000754 RMS(Int)= 0.00164565 Iteration 8 RMS(Cart)= 0.00000321 RMS(Int)= 0.00164806 Iteration 9 RMS(Cart)= 0.00000137 RMS(Int)= 0.00164909 Iteration 10 RMS(Cart)= 0.00000058 RMS(Int)= 0.00164953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.032104 -1.070716 0.957134 2 7 0 0.174884 -0.207826 0.459150 3 7 0 1.550545 0.207826 0.809255 4 1 0 1.494294 1.070713 1.345606 5 1 0 -0.472628 0.472938 0.850291 6 1 0 1.932297 -0.472936 1.462349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017551 0.000000 3 N 2.039930 1.479116 0.000000 4 H 2.658293 2.039928 1.017551 0.000000 5 H 1.608832 1.017694 2.040881 2.114581 0.000000 6 H 2.114582 2.040880 1.017694 1.608828 2.655740 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.5371751 24.2533348 22.5285465 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9093397006 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.69D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000902 -0.000895 -0.003543 Rot= 1.000000 0.000059 0.000000 -0.000231 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898602933 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000035057 -0.000570002 -0.000442548 2 7 -0.000470208 -0.000057942 0.000701411 3 7 0.000077650 0.000058067 0.000840806 4 1 0.000180718 0.000569980 -0.000404994 5 1 -0.000156500 0.000378489 -0.000409474 6 1 0.000333283 -0.000378593 -0.000285201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840806 RMS 0.000418163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838880 RMS 0.000427423 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 248 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45113 R2 -0.00138 0.27203 R3 0.00184 0.00306 0.44419 R4 0.00560 -0.00138 0.00184 0.45113 R5 0.00183 0.00304 -0.00134 0.00183 0.44418 A1 -0.00694 0.04095 0.00043 -0.00695 0.00043 A2 0.00329 -0.02844 0.01189 0.00329 0.01189 A3 0.01348 0.06845 0.01399 0.01348 0.01399 A4 -0.00694 0.04096 0.00044 -0.00694 0.00043 A5 0.01348 0.06845 0.01399 0.01348 0.01399 A6 0.00329 -0.02844 0.01190 0.00329 0.01190 D1 -0.01323 -0.04586 -0.00640 -0.01324 -0.00638 D2 -0.00194 -0.00772 -0.00092 -0.00194 -0.00091 D3 -0.00195 -0.00772 -0.00091 -0.00195 -0.00091 D4 0.00934 0.03041 0.00457 0.00934 0.00456 A1 A2 A3 A4 A5 A1 0.16651 A2 -0.01754 0.12673 A3 -0.00924 -0.03722 0.17552 A4 0.00652 -0.01753 -0.00923 0.16652 A5 -0.00924 -0.03723 0.01552 -0.00924 0.17552 A6 -0.01753 -0.03327 -0.03722 -0.01753 -0.03723 D1 -0.00187 -0.01283 -0.02503 -0.00188 -0.02502 D2 0.00068 -0.00509 -0.00080 0.00068 -0.00079 D3 0.00069 -0.00510 -0.00080 0.00069 -0.00080 D4 0.00323 0.00264 0.02344 0.00324 0.02343 A6 D1 D2 D3 D4 A6 0.12672 D1 -0.01283 0.03993 D2 -0.00509 0.00471 0.00320 D3 -0.00509 0.00471 0.00090 0.00320 D4 0.00264 -0.02821 -0.00292 -0.00292 0.02467 ITU= 0 Eigenvalues --- 0.02111 0.05788 0.12448 0.16000 0.16000 Eigenvalues --- 0.18903 0.36867 0.44345 0.44553 0.44553 Eigenvalues --- 0.463461000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.89340800D-05 EMin= 2.11122181D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00751105 RMS(Int)= 0.00006279 Iteration 2 RMS(Cart)= 0.00004794 RMS(Int)= 0.00001527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001527 Iteration 1 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000439 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92289 0.00026 0.00000 0.00000 0.00000 1.92289 R2 2.79512 0.00066 0.00000 -0.00057 -0.00057 2.79456 R3 1.92316 0.00020 0.00000 -0.00040 -0.00040 1.92277 R4 1.92289 0.00026 0.00000 0.00000 0.00000 1.92289 R5 1.92316 0.00020 0.00000 -0.00040 -0.00040 1.92277 A1 1.88773 0.00046 0.00000 0.00428 0.00426 1.89199 A2 1.82320 0.00035 0.00000 0.00849 0.00845 1.83166 A3 1.88894 0.00030 0.00000 0.00253 0.00251 1.89145 A4 1.88773 0.00046 0.00000 0.00427 0.00426 1.89198 A5 1.88893 0.00030 0.00000 0.00253 0.00251 1.89145 A6 1.82320 0.00035 0.00000 0.00849 0.00845 1.83165 D1 -1.97222 -0.00084 0.00000 0.00000 -0.00000 -1.97222 D2 -0.00653 -0.00005 0.00000 0.01322 0.01323 0.00671 D3 -0.00652 -0.00005 0.00000 0.01322 0.01323 0.00672 D4 1.95918 0.00073 0.00000 0.02645 0.02647 1.98565 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.015538 0.001800 NO RMS Displacement 0.007512 0.001200 NO Predicted change in Energy=-1.449011D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.034561 -1.072522 0.959850 2 7 0 0.174495 -0.209381 0.463167 3 7 0 1.548967 0.209381 0.812969 4 1 0 1.495152 1.072519 1.349166 5 1 0 -0.475633 0.475484 0.842069 6 1 0 1.938869 -0.475482 1.456564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017551 0.000000 3 N 2.042647 1.478815 0.000000 4 H 2.663229 2.042644 1.017551 0.000000 5 H 1.613921 1.017484 2.042220 2.120753 0.000000 6 H 2.120756 2.042220 1.017485 1.613917 2.666788 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.7671126 24.2560889 22.4918097 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9024736652 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.74D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001238 -0.001880 0.004870 Rot= 1.000000 0.000124 -0.000000 -0.000486 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898617520 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000038641 0.000052719 0.000081448 2 7 0.000053312 -0.000087020 -0.000071382 3 7 -0.000012760 0.000087211 -0.000088141 4 1 -0.000005101 -0.000052850 0.000090616 5 1 0.000000915 0.000006723 -0.000006149 6 1 0.000002275 -0.000006783 -0.000006391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090616 RMS 0.000054344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109243 RMS 0.000037391 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 248 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.46D-05 DEPred=-1.45D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 8.4853D-01 1.0579D-01 Trust test= 1.01D+00 RLast= 3.53D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45111 R2 -0.00130 0.27260 R3 0.00184 0.00316 0.44420 R4 0.00558 -0.00129 0.00184 0.45111 R5 0.00183 0.00315 -0.00133 0.00183 0.44419 A1 -0.00697 0.04113 0.00044 -0.00697 0.00044 A2 0.00324 -0.02836 0.01188 0.00324 0.01188 A3 0.01348 0.06865 0.01402 0.01349 0.01402 A4 -0.00696 0.04114 0.00045 -0.00697 0.00044 A5 0.01348 0.06864 0.01402 0.01349 0.01402 A6 0.00324 -0.02836 0.01188 0.00324 0.01188 D1 -0.01324 -0.04638 -0.00646 -0.01324 -0.00645 D2 -0.00197 -0.00783 -0.00094 -0.00197 -0.00094 D3 -0.00197 -0.00783 -0.00094 -0.00197 -0.00094 D4 0.00930 0.03071 0.00458 0.00931 0.00457 A1 A2 A3 A4 A5 A1 0.16648 A2 -0.01761 0.12663 A3 -0.00921 -0.03723 0.17557 A4 0.00649 -0.01761 -0.00921 0.16649 A5 -0.00922 -0.03724 0.01557 -0.00921 0.17557 A6 -0.01760 -0.03338 -0.03724 -0.01760 -0.03725 D1 -0.00192 -0.01277 -0.02516 -0.00193 -0.02515 D2 0.00063 -0.00512 -0.00084 0.00063 -0.00083 D3 0.00064 -0.00512 -0.00084 0.00064 -0.00084 D4 0.00319 0.00252 0.02348 0.00320 0.02348 A6 D1 D2 D3 D4 A6 0.12662 D1 -0.01277 0.04024 D2 -0.00512 0.00482 0.00322 D3 -0.00512 0.00483 0.00092 0.00322 D4 0.00253 -0.02829 -0.00299 -0.00299 0.02461 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.05709 0.12476 0.16000 0.16000 Eigenvalues --- 0.18899 0.36931 0.44347 0.44553 0.44553 Eigenvalues --- 0.463451000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.07034736D-02 Quartic linear search produced a step of 0.01555. Iteration 1 RMS(Cart)= 0.00012357 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92289 0.00000 0.00000 -0.00000 -0.00000 1.92289 R2 2.79456 -0.00001 -0.00001 -0.00007 -0.00008 2.79448 R3 1.92277 0.00000 -0.00001 -0.00000 -0.00001 1.92276 R4 1.92289 0.00000 0.00000 -0.00000 -0.00000 1.92289 R5 1.92277 0.00000 -0.00001 -0.00000 -0.00001 1.92276 A1 1.89199 -0.00001 0.00007 0.00001 0.00007 1.89206 A2 1.83166 -0.00003 0.00013 0.00002 0.00015 1.83180 A3 1.89145 -0.00002 0.00004 0.00000 0.00004 1.89149 A4 1.89198 -0.00001 0.00007 0.00001 0.00007 1.89206 A5 1.89145 -0.00002 0.00004 0.00000 0.00004 1.89149 A6 1.83165 -0.00004 0.00013 0.00002 0.00015 1.83180 D1 -1.97222 0.00011 -0.00000 0.00000 0.00000 -1.97222 D2 0.00671 0.00005 0.00021 0.00002 0.00023 0.00694 D3 0.00672 0.00005 0.00021 0.00002 0.00023 0.00695 D4 1.98565 -0.00001 0.00041 0.00005 0.00046 1.98611 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000259 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-4.251895D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4788 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0175 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0175 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4029 -DE/DX = 0.0 ! ! A2 A(1,2,5) 104.9462 -DE/DX = 0.0 ! ! A3 A(3,2,5) 108.3719 -DE/DX = 0.0 ! ! A4 A(2,3,4) 108.4027 -DE/DX = 0.0 ! ! A5 A(2,3,6) 108.3718 -DE/DX = 0.0 ! ! A6 A(4,3,6) 104.9458 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -113.0001 -DE/DX = 0.0001 ! ! D2 D(1,2,3,6) 0.3843 -DE/DX = 0.0001 ! ! D3 D(5,2,3,4) 0.3849 -DE/DX = 0.0001 ! ! D4 D(5,2,3,6) 113.7693 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00297622 RMS(Int)= 0.00293551 Iteration 2 RMS(Cart)= 0.00001340 RMS(Int)= 0.00293549 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00293549 Iteration 1 RMS(Cart)= 0.00126132 RMS(Int)= 0.00124712 Iteration 2 RMS(Cart)= 0.00053563 RMS(Int)= 0.00139134 Iteration 3 RMS(Cart)= 0.00022775 RMS(Int)= 0.00152575 Iteration 4 RMS(Cart)= 0.00009689 RMS(Int)= 0.00159260 Iteration 5 RMS(Cart)= 0.00004123 RMS(Int)= 0.00162254 Iteration 6 RMS(Cart)= 0.00001755 RMS(Int)= 0.00163553 Iteration 7 RMS(Cart)= 0.00000747 RMS(Int)= 0.00164110 Iteration 8 RMS(Cart)= 0.00000318 RMS(Int)= 0.00164348 Iteration 9 RMS(Cart)= 0.00000135 RMS(Int)= 0.00164450 Iteration 10 RMS(Cart)= 0.00000058 RMS(Int)= 0.00164493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033316 -1.068845 0.964894 2 7 0 0.175450 -0.210156 0.460432 3 7 0 1.549435 0.210156 0.810110 4 1 0 1.491648 1.068843 1.353001 5 1 0 -0.473416 0.475039 0.840885 6 1 0 1.937487 -0.475036 1.454464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017553 0.000000 3 N 2.040809 1.478774 0.000000 4 H 2.654402 2.040807 1.017553 0.000000 5 H 1.610169 1.017479 2.040352 2.115736 0.000000 6 H 2.115739 2.040352 1.017479 1.610165 2.663001 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.6090649 24.2631542 22.5265797 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9132332339 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.70D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000897 -0.000919 -0.003524 Rot= 1.000000 0.000060 0.000000 -0.000237 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898612339 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000088898 -0.000383674 -0.000165730 2 7 -0.000318750 -0.000311398 0.000433788 3 7 0.000072571 0.000311591 0.000533383 4 1 0.000157225 0.000383622 -0.000102471 5 1 -0.000155702 0.000372755 -0.000411478 6 1 0.000333555 -0.000372895 -0.000287492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533383 RMS 0.000316581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682891 RMS 0.000353340 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 249 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45111 R2 -0.00130 0.27260 R3 0.00184 0.00316 0.44420 R4 0.00558 -0.00129 0.00184 0.45111 R5 0.00183 0.00315 -0.00133 0.00183 0.44419 A1 -0.00697 0.04113 0.00044 -0.00697 0.00044 A2 0.00324 -0.02836 0.01188 0.00324 0.01188 A3 0.01348 0.06865 0.01402 0.01349 0.01402 A4 -0.00696 0.04114 0.00045 -0.00697 0.00044 A5 0.01348 0.06864 0.01402 0.01349 0.01402 A6 0.00324 -0.02836 0.01188 0.00324 0.01188 D1 -0.01324 -0.04638 -0.00646 -0.01324 -0.00645 D2 -0.00197 -0.00783 -0.00094 -0.00197 -0.00094 D3 -0.00197 -0.00783 -0.00094 -0.00197 -0.00094 D4 0.00930 0.03071 0.00458 0.00931 0.00457 A1 A2 A3 A4 A5 A1 0.16648 A2 -0.01761 0.12663 A3 -0.00921 -0.03723 0.17557 A4 0.00649 -0.01761 -0.00921 0.16649 A5 -0.00922 -0.03724 0.01557 -0.00921 0.17557 A6 -0.01760 -0.03338 -0.03724 -0.01760 -0.03725 D1 -0.00192 -0.01277 -0.02516 -0.00193 -0.02515 D2 0.00063 -0.00512 -0.00084 0.00063 -0.00083 D3 0.00064 -0.00512 -0.00084 0.00064 -0.00084 D4 0.00319 0.00252 0.02348 0.00320 0.02348 A6 D1 D2 D3 D4 A6 0.12662 D1 -0.01277 0.04024 D2 -0.00512 0.00482 0.00322 D3 -0.00512 0.00483 0.00092 0.00322 D4 0.00253 -0.02829 -0.00299 -0.00299 0.02461 ITU= 0 Eigenvalues --- 0.02079 0.05768 0.12458 0.16000 0.16000 Eigenvalues --- 0.18903 0.36928 0.44349 0.44553 0.44553 Eigenvalues --- 0.463461000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.89738864D-05 EMin= 2.07857949D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00757809 RMS(Int)= 0.00006404 Iteration 2 RMS(Cart)= 0.00004896 RMS(Int)= 0.00001562 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001562 Iteration 1 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92290 0.00026 0.00000 0.00000 0.00000 1.92290 R2 2.79448 0.00065 0.00000 -0.00066 -0.00066 2.79382 R3 1.92276 0.00020 0.00000 -0.00040 -0.00040 1.92236 R4 1.92290 0.00026 0.00000 0.00000 0.00000 1.92290 R5 1.92276 0.00020 0.00000 -0.00040 -0.00040 1.92236 A1 1.88941 0.00040 0.00000 0.00430 0.00429 1.89370 A2 1.82562 0.00022 0.00000 0.00855 0.00851 1.83413 A3 1.88883 0.00024 0.00000 0.00255 0.00253 1.89137 A4 1.88941 0.00040 0.00000 0.00430 0.00429 1.89369 A5 1.88883 0.00024 0.00000 0.00255 0.00253 1.89137 A6 1.82561 0.00022 0.00000 0.00855 0.00851 1.83413 D1 -1.95477 -0.00047 0.00000 0.00000 -0.00000 -1.95477 D2 0.01452 0.00011 0.00000 0.01335 0.01336 0.02789 D3 0.01453 0.00011 0.00000 0.01335 0.01336 0.02790 D4 1.98382 0.00068 0.00000 0.02671 0.02673 2.01055 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.015744 0.001800 NO RMS Displacement 0.007579 0.001200 NO Predicted change in Energy=-1.452649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.035823 -1.070636 0.967648 2 7 0 0.175065 -0.211681 0.464520 3 7 0 1.547820 0.211681 0.813885 4 1 0 1.492531 1.070633 1.356618 5 1 0 -0.476377 0.477526 0.832554 6 1 0 1.944072 -0.477523 1.448562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017553 0.000000 3 N 2.043502 1.478427 0.000000 4 H 2.659360 2.043498 1.017553 0.000000 5 H 1.615284 1.017267 2.041664 2.122032 0.000000 6 H 2.122037 2.041665 1.017268 1.615280 2.673978 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.8422322 24.2668907 22.4908729 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9069853718 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.75D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001259 -0.001855 0.004953 Rot= 1.000000 0.000122 -0.000000 -0.000479 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898626967 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000167937 0.000244724 0.000353387 2 7 0.000207738 -0.000362598 -0.000336414 3 7 -0.000021706 0.000362806 -0.000394705 4 1 -0.000021554 -0.000244887 0.000391412 5 1 0.000000245 0.000006514 -0.000006874 6 1 0.000003214 -0.000006559 -0.000006806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394705 RMS 0.000235997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484484 RMS 0.000164747 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 249 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.46D-05 DEPred=-1.45D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 8.4853D-01 1.0678D-01 Trust test= 1.01D+00 RLast= 3.56D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45109 R2 -0.00121 0.27318 R3 0.00184 0.00326 0.44421 R4 0.00556 -0.00120 0.00184 0.45109 R5 0.00183 0.00326 -0.00132 0.00183 0.44421 A1 -0.00700 0.04132 0.00045 -0.00700 0.00044 A2 0.00319 -0.02827 0.01186 0.00319 0.01186 A3 0.01349 0.06883 0.01404 0.01349 0.01404 A4 -0.00699 0.04133 0.00045 -0.00699 0.00045 A5 0.01349 0.06882 0.01404 0.01349 0.01404 A6 0.00319 -0.02827 0.01187 0.00319 0.01187 D1 -0.01324 -0.04690 -0.00651 -0.01324 -0.00651 D2 -0.00199 -0.00794 -0.00096 -0.00199 -0.00096 D3 -0.00199 -0.00795 -0.00096 -0.00199 -0.00096 D4 0.00926 0.03101 0.00460 0.00927 0.00459 A1 A2 A3 A4 A5 A1 0.16645 A2 -0.01769 0.12652 A3 -0.00919 -0.03725 0.17561 A4 0.00646 -0.01769 -0.00919 0.16646 A5 -0.00920 -0.03726 0.01561 -0.00920 0.17561 A6 -0.01768 -0.03348 -0.03725 -0.01768 -0.03726 D1 -0.00196 -0.01270 -0.02527 -0.00197 -0.02526 D2 0.00059 -0.00514 -0.00087 0.00059 -0.00087 D3 0.00060 -0.00515 -0.00088 0.00060 -0.00088 D4 0.00315 0.00241 0.02351 0.00316 0.02351 A6 D1 D2 D3 D4 A6 0.12651 D1 -0.01270 0.04053 D2 -0.00514 0.00493 0.00324 D3 -0.00515 0.00494 0.00094 0.00324 D4 0.00241 -0.02836 -0.00306 -0.00306 0.02455 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02037 0.05688 0.12486 0.16000 0.16000 Eigenvalues --- 0.18899 0.36990 0.44350 0.44553 0.44553 Eigenvalues --- 0.463451000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.03727492D-02 Quartic linear search produced a step of 0.01661. Iteration 1 RMS(Cart)= 0.00013396 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92290 0.00000 0.00000 -0.00000 -0.00000 1.92289 R2 2.79382 -0.00001 -0.00001 -0.00008 -0.00009 2.79373 R3 1.92236 0.00000 -0.00001 -0.00000 -0.00001 1.92235 R4 1.92290 0.00000 0.00000 -0.00000 -0.00000 1.92289 R5 1.92236 0.00000 -0.00001 -0.00000 -0.00001 1.92235 A1 1.89370 -0.00007 0.00007 0.00001 0.00008 1.89378 A2 1.83413 -0.00017 0.00014 0.00001 0.00015 1.83429 A3 1.89137 -0.00008 0.00004 0.00001 0.00005 1.89142 A4 1.89369 -0.00007 0.00007 0.00001 0.00008 1.89378 A5 1.89137 -0.00008 0.00004 0.00001 0.00005 1.89142 A6 1.83413 -0.00017 0.00014 0.00001 0.00015 1.83428 D1 -1.95477 0.00048 -0.00000 0.00000 0.00000 -1.95477 D2 0.02789 0.00021 0.00022 0.00002 0.00025 0.02813 D3 0.02790 0.00021 0.00022 0.00002 0.00025 0.02814 D4 2.01055 -0.00005 0.00044 0.00005 0.00049 2.01104 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000283 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-5.738977D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4784 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0173 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0173 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.501 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 105.0882 -DE/DX = -0.0002 ! ! A3 A(3,2,5) 108.3673 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 108.5007 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 108.3673 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 105.0877 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) -112.0001 -DE/DX = 0.0005 ! ! D2 D(1,2,3,6) 1.5977 -DE/DX = 0.0002 ! ! D3 D(5,2,3,4) 1.5984 -DE/DX = 0.0002 ! ! D4 D(5,2,3,6) 115.1962 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00297730 RMS(Int)= 0.00293320 Iteration 2 RMS(Cart)= 0.00001343 RMS(Int)= 0.00293318 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00293318 Iteration 1 RMS(Cart)= 0.00125979 RMS(Int)= 0.00124419 Iteration 2 RMS(Cart)= 0.00053414 RMS(Int)= 0.00138802 Iteration 3 RMS(Cart)= 0.00022676 RMS(Int)= 0.00152183 Iteration 4 RMS(Cart)= 0.00009632 RMS(Int)= 0.00158827 Iteration 5 RMS(Cart)= 0.00004092 RMS(Int)= 0.00161797 Iteration 6 RMS(Cart)= 0.00001739 RMS(Int)= 0.00163084 Iteration 7 RMS(Cart)= 0.00000739 RMS(Int)= 0.00163635 Iteration 8 RMS(Cart)= 0.00000314 RMS(Int)= 0.00163870 Iteration 9 RMS(Cart)= 0.00000133 RMS(Int)= 0.00163970 Iteration 10 RMS(Cart)= 0.00000057 RMS(Int)= 0.00164013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.034582 -1.066920 0.972667 2 7 0 0.176027 -0.212475 0.461803 3 7 0 1.548273 0.212475 0.811038 4 1 0 1.489042 1.066917 1.360434 5 1 0 -0.474184 0.477066 0.831370 6 1 0 1.942712 -0.477063 1.446474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017554 0.000000 3 N 2.041668 1.478380 0.000000 4 H 2.650482 2.041664 1.017554 0.000000 5 H 1.611554 1.017261 2.039793 2.117095 0.000000 6 H 2.117100 2.039794 1.017262 1.611550 2.670225 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.6842468 24.2739763 22.5257934 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9177892240 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.71D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000892 -0.000943 -0.003504 Rot= 1.000000 0.000062 0.000000 -0.000244 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898633209 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000216222 -0.000190301 0.000110491 2 7 -0.000162361 -0.000575500 0.000166861 3 7 0.000062805 0.000575731 0.000224170 4 1 0.000136995 0.000190248 0.000201115 5 1 -0.000154885 0.000366878 -0.000413190 6 1 0.000333668 -0.000367056 -0.000289446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575731 RMS 0.000300075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641925 RMS 0.000314771 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 250 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45109 R2 -0.00121 0.27318 R3 0.00184 0.00326 0.44421 R4 0.00556 -0.00120 0.00184 0.45109 R5 0.00183 0.00326 -0.00132 0.00183 0.44421 A1 -0.00700 0.04132 0.00045 -0.00700 0.00044 A2 0.00319 -0.02827 0.01186 0.00319 0.01186 A3 0.01349 0.06883 0.01404 0.01349 0.01404 A4 -0.00699 0.04133 0.00045 -0.00699 0.00045 A5 0.01349 0.06882 0.01404 0.01349 0.01404 A6 0.00319 -0.02827 0.01187 0.00319 0.01187 D1 -0.01324 -0.04690 -0.00651 -0.01324 -0.00651 D2 -0.00199 -0.00794 -0.00096 -0.00199 -0.00096 D3 -0.00199 -0.00795 -0.00096 -0.00199 -0.00096 D4 0.00926 0.03101 0.00460 0.00927 0.00459 A1 A2 A3 A4 A5 A1 0.16645 A2 -0.01769 0.12652 A3 -0.00919 -0.03725 0.17561 A4 0.00646 -0.01769 -0.00919 0.16646 A5 -0.00920 -0.03726 0.01561 -0.00920 0.17561 A6 -0.01768 -0.03348 -0.03725 -0.01768 -0.03726 D1 -0.00196 -0.01270 -0.02527 -0.00197 -0.02526 D2 0.00059 -0.00514 -0.00087 0.00059 -0.00087 D3 0.00060 -0.00515 -0.00088 0.00060 -0.00088 D4 0.00315 0.00241 0.02351 0.00316 0.02351 A6 D1 D2 D3 D4 A6 0.12651 D1 -0.01270 0.04053 D2 -0.00514 0.00493 0.00324 D3 -0.00515 0.00494 0.00094 0.00324 D4 0.00241 -0.02836 -0.00306 -0.00306 0.02455 ITU= 0 Eigenvalues --- 0.02045 0.05747 0.12468 0.16000 0.16000 Eigenvalues --- 0.18903 0.36988 0.44352 0.44553 0.44553 Eigenvalues --- 0.463471000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.89912894D-05 EMin= 2.04542225D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00764449 RMS(Int)= 0.00006530 Iteration 2 RMS(Cart)= 0.00004999 RMS(Int)= 0.00001597 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001597 Iteration 1 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000455 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92290 0.00026 0.00000 0.00000 0.00000 1.92290 R2 2.79373 0.00064 0.00000 -0.00074 -0.00074 2.79299 R3 1.92235 0.00020 0.00000 -0.00040 -0.00040 1.92194 R4 1.92290 0.00026 0.00000 0.00000 0.00000 1.92290 R5 1.92235 0.00020 0.00000 -0.00040 -0.00040 1.92194 A1 1.89113 0.00034 0.00000 0.00433 0.00432 1.89545 A2 1.82812 0.00009 0.00000 0.00861 0.00857 1.83669 A3 1.88876 0.00019 0.00000 0.00257 0.00255 1.89131 A4 1.89113 0.00034 0.00000 0.00433 0.00431 1.89544 A5 1.88876 0.00019 0.00000 0.00257 0.00256 1.89131 A6 1.82812 0.00009 0.00000 0.00861 0.00857 1.83669 D1 -1.93732 -0.00009 0.00000 0.00000 -0.00000 -1.93732 D2 0.03571 0.00027 0.00000 0.01348 0.01349 0.04920 D3 0.03572 0.00027 0.00000 0.01348 0.01349 0.04921 D4 2.00874 0.00063 0.00000 0.02697 0.02699 2.03573 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.015948 0.001800 NO RMS Displacement 0.007645 0.001200 NO Predicted change in Energy=-1.455242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.037139 -1.068693 0.975459 2 7 0 0.175646 -0.213970 0.465961 3 7 0 1.546621 0.213969 0.814873 4 1 0 1.489953 1.068690 1.364108 5 1 0 -0.477098 0.479490 0.822930 6 1 0 1.949307 -0.479487 1.440455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017555 0.000000 3 N 2.044336 1.477987 0.000000 4 H 2.655460 2.044331 1.017555 0.000000 5 H 1.616694 1.017048 2.041079 2.123516 0.000000 6 H 2.123524 2.041081 1.017049 1.616690 2.681121 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.9207103 24.2786876 22.4911505 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9121692206 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.77D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001281 -0.001828 0.005035 Rot= 1.000000 0.000120 -0.000000 -0.000472 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898647866 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000300471 0.000443362 0.000624149 2 7 0.000367060 -0.000648576 -0.000599789 3 7 -0.000035731 0.000648792 -0.000702170 4 1 -0.000034597 -0.000443546 0.000692670 5 1 -0.000000430 0.000006272 -0.000007661 6 1 0.000004170 -0.000006304 -0.000007198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702170 RMS 0.000420629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864205 RMS 0.000293626 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 250 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.47D-05 DEPred=-1.46D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 8.4853D-01 1.0777D-01 Trust test= 1.01D+00 RLast= 3.59D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45107 R2 -0.00111 0.27377 R3 0.00184 0.00337 0.44422 R4 0.00554 -0.00111 0.00184 0.45107 R5 0.00184 0.00337 -0.00130 0.00183 0.44422 A1 -0.00702 0.04150 0.00045 -0.00703 0.00045 A2 0.00314 -0.02818 0.01185 0.00314 0.01185 A3 0.01349 0.06901 0.01406 0.01349 0.01406 A4 -0.00702 0.04151 0.00046 -0.00702 0.00045 A5 0.01349 0.06900 0.01406 0.01349 0.01406 A6 0.00314 -0.02818 0.01185 0.00314 0.01186 D1 -0.01324 -0.04743 -0.00657 -0.01325 -0.00656 D2 -0.00201 -0.00805 -0.00098 -0.00201 -0.00098 D3 -0.00201 -0.00806 -0.00098 -0.00201 -0.00098 D4 0.00923 0.03132 0.00461 0.00923 0.00460 A1 A2 A3 A4 A5 A1 0.16642 A2 -0.01777 0.12642 A3 -0.00918 -0.03727 0.17564 A4 0.00642 -0.01777 -0.00918 0.16643 A5 -0.00919 -0.03728 0.01564 -0.00918 0.17564 A6 -0.01776 -0.03359 -0.03728 -0.01776 -0.03729 D1 -0.00199 -0.01262 -0.02536 -0.00200 -0.02535 D2 0.00055 -0.00517 -0.00091 0.00055 -0.00091 D3 0.00056 -0.00517 -0.00091 0.00056 -0.00091 D4 0.00310 0.00229 0.02354 0.00311 0.02353 A6 D1 D2 D3 D4 A6 0.12641 D1 -0.01263 0.04081 D2 -0.00517 0.00504 0.00326 D3 -0.00517 0.00504 0.00096 0.00326 D4 0.00229 -0.02842 -0.00312 -0.00313 0.02448 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02004 0.05666 0.12496 0.16000 0.16000 Eigenvalues --- 0.18900 0.37047 0.44353 0.44553 0.44553 Eigenvalues --- 0.463461000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.00369926D-02 Quartic linear search produced a step of 0.01773. Iteration 1 RMS(Cart)= 0.00014505 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92290 0.00000 0.00000 -0.00000 -0.00000 1.92290 R2 2.79299 -0.00001 -0.00001 -0.00009 -0.00010 2.79289 R3 1.92194 0.00000 -0.00001 -0.00000 -0.00001 1.92193 R4 1.92290 0.00000 0.00000 -0.00000 -0.00000 1.92290 R5 1.92194 0.00000 -0.00001 -0.00001 -0.00001 1.92193 A1 1.89545 -0.00013 0.00008 0.00002 0.00009 1.89554 A2 1.83669 -0.00030 0.00015 0.00001 0.00016 1.83685 A3 1.89131 -0.00013 0.00005 0.00002 0.00006 1.89137 A4 1.89544 -0.00013 0.00008 0.00002 0.00009 1.89554 A5 1.89131 -0.00013 0.00005 0.00002 0.00006 1.89137 A6 1.83669 -0.00030 0.00015 0.00000 0.00016 1.83684 D1 -1.93732 0.00086 -0.00000 0.00000 0.00000 -1.93732 D2 0.04920 0.00038 0.00024 0.00002 0.00026 0.04946 D3 0.04921 0.00038 0.00024 0.00002 0.00026 0.04948 D4 2.03573 -0.00011 0.00048 0.00005 0.00053 2.03626 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-7.381524D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.478 -DE/DX = 0.0 ! ! R3 R(2,5) 1.017 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.017 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6012 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 105.2348 -DE/DX = -0.0003 ! ! A3 A(3,2,5) 108.3642 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 108.6008 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 108.3642 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 105.2344 -DE/DX = -0.0003 ! ! D1 D(1,2,3,4) -111.0001 -DE/DX = 0.0009 ! ! D2 D(1,2,3,6) 2.819 -DE/DX = 0.0004 ! ! D3 D(5,2,3,4) 2.8197 -DE/DX = 0.0004 ! ! D4 D(5,2,3,6) 116.6388 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00297839 RMS(Int)= 0.00293079 Iteration 2 RMS(Cart)= 0.00001345 RMS(Int)= 0.00293077 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00293077 Iteration 1 RMS(Cart)= 0.00125817 RMS(Int)= 0.00124114 Iteration 2 RMS(Cart)= 0.00053259 RMS(Int)= 0.00138455 Iteration 3 RMS(Cart)= 0.00022573 RMS(Int)= 0.00151774 Iteration 4 RMS(Cart)= 0.00009573 RMS(Int)= 0.00158375 Iteration 5 RMS(Cart)= 0.00004061 RMS(Int)= 0.00161322 Iteration 6 RMS(Cart)= 0.00001723 RMS(Int)= 0.00162596 Iteration 7 RMS(Cart)= 0.00000731 RMS(Int)= 0.00163141 Iteration 8 RMS(Cart)= 0.00000310 RMS(Int)= 0.00163373 Iteration 9 RMS(Cart)= 0.00000132 RMS(Int)= 0.00163471 Iteration 10 RMS(Cart)= 0.00000056 RMS(Int)= 0.00163513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.035903 -1.064940 0.980454 2 7 0 0.176615 -0.214782 0.463263 3 7 0 1.547059 0.214782 0.812040 4 1 0 1.486480 1.064937 1.367905 5 1 0 -0.474930 0.479015 0.821745 6 1 0 1.947969 -0.479011 1.438378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017555 0.000000 3 N 2.042504 1.477934 0.000000 4 H 2.646534 2.042499 1.017555 0.000000 5 H 1.612987 1.017042 2.039205 2.118661 0.000000 6 H 2.118668 2.039206 1.017043 1.612983 2.677403 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.7627949 24.2858016 22.5262197 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9230183963 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.73D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000887 -0.000967 -0.003484 Rot= 1.000000 0.000064 -0.000000 -0.000250 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898665641 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000346751 0.000009766 0.000385490 2 7 -0.000001162 -0.000849871 -0.000098771 3 7 0.000048214 0.000850130 -0.000086149 4 1 0.000120169 -0.000009830 0.000505096 5 1 -0.000154079 0.000360876 -0.000414590 6 1 0.000333610 -0.000361072 -0.000291076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850130 RMS 0.000384083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634944 RMS 0.000326477 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 251 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45107 R2 -0.00111 0.27377 R3 0.00184 0.00337 0.44422 R4 0.00554 -0.00111 0.00184 0.45107 R5 0.00184 0.00337 -0.00130 0.00183 0.44422 A1 -0.00702 0.04150 0.00045 -0.00703 0.00045 A2 0.00314 -0.02818 0.01185 0.00314 0.01185 A3 0.01349 0.06901 0.01406 0.01349 0.01406 A4 -0.00702 0.04151 0.00046 -0.00702 0.00045 A5 0.01349 0.06900 0.01406 0.01349 0.01406 A6 0.00314 -0.02818 0.01185 0.00314 0.01186 D1 -0.01324 -0.04743 -0.00657 -0.01325 -0.00656 D2 -0.00201 -0.00805 -0.00098 -0.00201 -0.00098 D3 -0.00201 -0.00806 -0.00098 -0.00201 -0.00098 D4 0.00923 0.03132 0.00461 0.00923 0.00460 A1 A2 A3 A4 A5 A1 0.16642 A2 -0.01777 0.12642 A3 -0.00918 -0.03727 0.17564 A4 0.00642 -0.01777 -0.00918 0.16643 A5 -0.00919 -0.03728 0.01564 -0.00918 0.17564 A6 -0.01776 -0.03359 -0.03728 -0.01776 -0.03729 D1 -0.00199 -0.01262 -0.02536 -0.00200 -0.02535 D2 0.00055 -0.00517 -0.00091 0.00055 -0.00091 D3 0.00056 -0.00517 -0.00091 0.00056 -0.00091 D4 0.00310 0.00229 0.02354 0.00311 0.02353 A6 D1 D2 D3 D4 A6 0.12641 D1 -0.01263 0.04081 D2 -0.00517 0.00504 0.00326 D3 -0.00517 0.00504 0.00096 0.00326 D4 0.00229 -0.02842 -0.00312 -0.00313 0.02448 ITU= 0 Eigenvalues --- 0.02012 0.05726 0.12479 0.16000 0.16000 Eigenvalues --- 0.18904 0.37046 0.44355 0.44553 0.44553 Eigenvalues --- 0.463471000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.89858297D-05 EMin= 2.01175628D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00771025 RMS(Int)= 0.00006656 Iteration 2 RMS(Cart)= 0.00005104 RMS(Int)= 0.00001634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001634 Iteration 1 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92290 0.00026 0.00000 0.00000 0.00000 1.92290 R2 2.79289 0.00063 0.00000 -0.00083 -0.00083 2.79206 R3 1.92193 0.00020 0.00000 -0.00041 -0.00041 1.92153 R4 1.92290 0.00026 0.00000 0.00000 0.00000 1.92290 R5 1.92193 0.00020 0.00000 -0.00040 -0.00040 1.92153 A1 1.89289 0.00027 0.00000 0.00436 0.00434 1.89723 A2 1.83071 -0.00005 0.00000 0.00866 0.00862 1.83933 A3 1.88870 0.00013 0.00000 0.00260 0.00258 1.89128 A4 1.89288 0.00027 0.00000 0.00436 0.00434 1.89722 A5 1.88871 0.00013 0.00000 0.00260 0.00258 1.89128 A6 1.83070 -0.00005 0.00000 0.00866 0.00862 1.83933 D1 -1.91986 0.00029 0.00000 0.00000 -0.00000 -1.91986 D2 0.05703 0.00043 0.00000 0.01361 0.01362 0.07065 D3 0.05704 0.00043 0.00000 0.01361 0.01362 0.07066 D4 2.03394 0.00058 0.00000 0.02722 0.02724 2.06118 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.016150 0.001800 NO RMS Displacement 0.007710 0.001200 NO Predicted change in Energy=-1.456767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.038513 -1.066694 0.983283 2 7 0 0.176236 -0.216244 0.467492 3 7 0 1.545371 0.216244 0.815935 4 1 0 1.487418 1.066691 1.371636 5 1 0 -0.477795 0.481372 0.813199 6 1 0 1.954571 -0.481369 1.432240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017557 0.000000 3 N 2.045146 1.477494 0.000000 4 H 2.651530 2.045140 1.017557 0.000000 5 H 1.618149 1.016828 2.040465 2.125209 0.000000 6 H 2.125218 2.040467 1.016829 1.618145 2.688212 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.0026297 24.2914767 22.4926732 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9180348260 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.78D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001302 -0.001799 0.005118 Rot= 1.000000 0.000118 -0.000000 -0.000465 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898680318 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000436044 0.000648272 0.000893095 2 7 0.000531104 -0.000944522 -0.000860888 3 7 -0.000054996 0.000944741 -0.001009878 4 1 -0.000044098 -0.000648465 0.000993735 5 1 -0.000001110 0.000005994 -0.000008500 6 1 0.000005144 -0.000006020 -0.000007563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009878 RMS 0.000607771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001247753 RMS 0.000423652 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 251 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.47D-05 DEPred=-1.46D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 8.4853D-01 1.0875D-01 Trust test= 1.01D+00 RLast= 3.62D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45105 R2 -0.00102 0.27435 R3 0.00184 0.00348 0.44424 R4 0.00553 -0.00101 0.00184 0.45105 R5 0.00184 0.00348 -0.00129 0.00184 0.44423 A1 -0.00705 0.04169 0.00046 -0.00705 0.00046 A2 0.00309 -0.02809 0.01183 0.00310 0.01184 A3 0.01349 0.06917 0.01407 0.01349 0.01408 A4 -0.00704 0.04169 0.00046 -0.00705 0.00046 A5 0.01349 0.06917 0.01407 0.01349 0.01408 A6 0.00309 -0.02809 0.01184 0.00310 0.01184 D1 -0.01325 -0.04795 -0.00662 -0.01325 -0.00662 D2 -0.00203 -0.00816 -0.00100 -0.00203 -0.00100 D3 -0.00203 -0.00817 -0.00100 -0.00203 -0.00100 D4 0.00919 0.03162 0.00462 0.00919 0.00462 A1 A2 A3 A4 A5 A1 0.16638 A2 -0.01785 0.12631 A3 -0.00918 -0.03730 0.17566 A4 0.00638 -0.01784 -0.00917 0.16639 A5 -0.00918 -0.03731 0.01566 -0.00918 0.17566 A6 -0.01784 -0.03369 -0.03731 -0.01784 -0.03732 D1 -0.00201 -0.01255 -0.02544 -0.00202 -0.02543 D2 0.00051 -0.00519 -0.00094 0.00051 -0.00094 D3 0.00052 -0.00519 -0.00095 0.00052 -0.00095 D4 0.00304 0.00217 0.02354 0.00305 0.02354 A6 D1 D2 D3 D4 A6 0.12631 D1 -0.01255 0.04107 D2 -0.00519 0.00514 0.00328 D3 -0.00519 0.00515 0.00098 0.00328 D4 0.00217 -0.02848 -0.00319 -0.00319 0.02440 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01970 0.05643 0.12508 0.16000 0.16000 Eigenvalues --- 0.18902 0.37102 0.44357 0.44553 0.44553 Eigenvalues --- 0.463471000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.96963903D-02 Quartic linear search produced a step of 0.01889. Iteration 1 RMS(Cart)= 0.00015681 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92290 0.00000 0.00000 -0.00001 -0.00001 1.92290 R2 2.79206 -0.00001 -0.00002 -0.00010 -0.00011 2.79195 R3 1.92153 0.00000 -0.00001 -0.00001 -0.00001 1.92151 R4 1.92290 0.00000 0.00000 -0.00001 -0.00001 1.92290 R5 1.92153 0.00000 -0.00001 -0.00001 -0.00001 1.92151 A1 1.89723 -0.00018 0.00008 0.00002 0.00011 1.89734 A2 1.83933 -0.00043 0.00016 -0.00000 0.00016 1.83950 A3 1.89128 -0.00019 0.00005 0.00002 0.00007 1.89136 A4 1.89722 -0.00018 0.00008 0.00002 0.00011 1.89733 A5 1.89128 -0.00019 0.00005 0.00002 0.00007 1.89136 A6 1.83933 -0.00043 0.00016 -0.00000 0.00016 1.83949 D1 -1.91986 0.00125 -0.00000 0.00000 0.00000 -1.91986 D2 0.07065 0.00055 0.00026 0.00002 0.00028 0.07093 D3 0.07066 0.00055 0.00026 0.00002 0.00028 0.07095 D4 2.06118 -0.00016 0.00051 0.00005 0.00056 2.06174 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000333 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-9.186754D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4775 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0168 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0168 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7034 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 105.3861 -DE/DX = -0.0004 ! ! A3 A(3,2,5) 108.3625 -DE/DX = -0.0002 ! ! A4 A(2,3,4) 108.703 -DE/DX = -0.0002 ! ! A5 A(2,3,6) 108.3626 -DE/DX = -0.0002 ! ! A6 A(4,3,6) 105.3856 -DE/DX = -0.0004 ! ! D1 D(1,2,3,4) -110.0001 -DE/DX = 0.0012 ! ! D2 D(1,2,3,6) 4.0481 -DE/DX = 0.0005 ! ! D3 D(5,2,3,4) 4.0488 -DE/DX = 0.0005 ! ! D4 D(5,2,3,6) 118.097 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00297946 RMS(Int)= 0.00292827 Iteration 2 RMS(Cart)= 0.00001348 RMS(Int)= 0.00292825 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00292825 Iteration 1 RMS(Cart)= 0.00125645 RMS(Int)= 0.00123795 Iteration 2 RMS(Cart)= 0.00053095 RMS(Int)= 0.00138094 Iteration 3 RMS(Cart)= 0.00022466 RMS(Int)= 0.00151349 Iteration 4 RMS(Cart)= 0.00009511 RMS(Int)= 0.00157905 Iteration 5 RMS(Cart)= 0.00004028 RMS(Int)= 0.00160826 Iteration 6 RMS(Cart)= 0.00001706 RMS(Int)= 0.00162087 Iteration 7 RMS(Cart)= 0.00000722 RMS(Int)= 0.00162626 Iteration 8 RMS(Cart)= 0.00000306 RMS(Int)= 0.00162855 Iteration 9 RMS(Cart)= 0.00000130 RMS(Int)= 0.00162952 Iteration 10 RMS(Cart)= 0.00000055 RMS(Int)= 0.00162993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.037282 -1.062903 0.988253 2 7 0 0.177213 -0.217075 0.464814 3 7 0 1.545793 0.217075 0.813116 4 1 0 1.483962 1.062899 1.375414 5 1 0 -0.475652 0.480882 0.812013 6 1 0 1.953256 -0.480879 1.430175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017556 0.000000 3 N 2.043317 1.477435 0.000000 4 H 2.642558 2.043312 1.017556 0.000000 5 H 1.614466 1.016821 2.038587 2.120436 0.000000 6 H 2.120445 2.038589 1.016822 1.614462 2.684530 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.8447910 24.2986271 22.5278897 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9289302833 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.74D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000882 -0.000990 -0.003463 Rot= 1.000000 0.000065 -0.000000 -0.000256 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898709713 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000480270 0.000216189 0.000658613 2 7 0.000164604 -0.001134111 -0.000362444 3 7 0.000028649 0.001134371 -0.000396969 4 1 0.000106883 -0.000216235 0.000808832 5 1 -0.000153265 0.000354741 -0.000415675 6 1 0.000333399 -0.000354955 -0.000292358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134371 RMS 0.000524837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677796 RMS 0.000385157 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 252 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45105 R2 -0.00102 0.27435 R3 0.00184 0.00348 0.44424 R4 0.00553 -0.00101 0.00184 0.45105 R5 0.00184 0.00348 -0.00129 0.00184 0.44423 A1 -0.00705 0.04169 0.00046 -0.00705 0.00046 A2 0.00309 -0.02809 0.01183 0.00310 0.01184 A3 0.01349 0.06917 0.01407 0.01349 0.01408 A4 -0.00704 0.04169 0.00046 -0.00705 0.00046 A5 0.01349 0.06917 0.01407 0.01349 0.01408 A6 0.00309 -0.02809 0.01184 0.00310 0.01184 D1 -0.01325 -0.04795 -0.00662 -0.01325 -0.00662 D2 -0.00203 -0.00816 -0.00100 -0.00203 -0.00100 D3 -0.00203 -0.00817 -0.00100 -0.00203 -0.00100 D4 0.00919 0.03162 0.00462 0.00919 0.00462 A1 A2 A3 A4 A5 A1 0.16638 A2 -0.01785 0.12631 A3 -0.00918 -0.03730 0.17566 A4 0.00638 -0.01784 -0.00917 0.16639 A5 -0.00918 -0.03731 0.01566 -0.00918 0.17566 A6 -0.01784 -0.03369 -0.03731 -0.01784 -0.03732 D1 -0.00201 -0.01255 -0.02544 -0.00202 -0.02543 D2 0.00051 -0.00519 -0.00094 0.00051 -0.00094 D3 0.00052 -0.00519 -0.00095 0.00052 -0.00095 D4 0.00304 0.00217 0.02354 0.00305 0.02354 A6 D1 D2 D3 D4 A6 0.12631 D1 -0.01255 0.04107 D2 -0.00519 0.00514 0.00328 D3 -0.00519 0.00515 0.00098 0.00328 D4 0.00217 -0.02848 -0.00319 -0.00319 0.02440 ITU= 0 Eigenvalues --- 0.01978 0.05703 0.12490 0.16000 0.16000 Eigenvalues --- 0.18906 0.37101 0.44359 0.44553 0.44553 Eigenvalues --- 0.463481000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.89566428D-05 EMin= 1.97760012D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00777528 RMS(Int)= 0.00006782 Iteration 2 RMS(Cart)= 0.00005209 RMS(Int)= 0.00001671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001671 Iteration 1 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92290 0.00026 0.00000 0.00000 0.00000 1.92291 R2 2.79195 0.00063 0.00000 -0.00092 -0.00092 2.79103 R3 1.92151 0.00020 0.00000 -0.00041 -0.00041 1.92111 R4 1.92290 0.00026 0.00000 0.00000 0.00000 1.92291 R5 1.92151 0.00020 0.00000 -0.00041 -0.00041 1.92111 A1 1.89468 0.00021 0.00000 0.00439 0.00437 1.89905 A2 1.83338 -0.00019 0.00000 0.00871 0.00867 1.84205 A3 1.88868 0.00007 0.00000 0.00262 0.00260 1.89128 A4 1.89468 0.00021 0.00000 0.00439 0.00437 1.89904 A5 1.88868 0.00007 0.00000 0.00262 0.00260 1.89128 A6 1.83337 -0.00019 0.00000 0.00871 0.00867 1.84204 D1 -1.90241 0.00068 0.00000 0.00000 -0.00000 -1.90241 D2 0.07849 0.00060 0.00000 0.01374 0.01375 0.09224 D3 0.07850 0.00060 0.00000 0.01374 0.01375 0.09225 D4 2.05941 0.00052 0.00000 0.02747 0.02750 2.08690 Item Value Threshold Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.016350 0.001800 NO RMS Displacement 0.007775 0.001200 NO Predicted change in Energy=-1.457178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.039944 -1.064637 0.991118 2 7 0 0.176836 -0.218504 0.469113 3 7 0 1.544069 0.218503 0.817072 4 1 0 1.484930 1.064634 1.379203 5 1 0 -0.478464 0.483170 0.803361 6 1 0 1.959862 -0.483166 1.423920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017558 0.000000 3 N 2.045932 1.476948 0.000000 4 H 2.647573 2.045926 1.017558 0.000000 5 H 1.619648 1.016606 2.039822 2.127113 0.000000 6 H 2.127123 2.039824 1.016606 1.619643 2.695243 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.0880765 24.3052500 22.4954696 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9245899676 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.80D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001323 -0.001769 0.005200 Rot= 1.000000 0.000116 -0.000000 -0.000457 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898724397 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000574433 0.000859067 0.001159575 2 7 0.000699649 -0.001249953 -0.001119046 3 7 -0.000079617 0.001250174 -0.001317184 4 1 -0.000049945 -0.000859255 0.001293938 5 1 -0.000001790 0.000005668 -0.000009380 6 1 0.000006136 -0.000005701 -0.000007903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001317184 RMS 0.000797090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001634448 RMS 0.000554573 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 252 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.47D-05 DEPred=-1.46D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 8.4853D-01 1.0971D-01 Trust test= 1.01D+00 RLast= 3.66D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45103 R2 -0.00092 0.27493 R3 0.00184 0.00359 0.44425 R4 0.00551 -0.00091 0.00184 0.45104 R5 0.00184 0.00359 -0.00128 0.00184 0.44424 A1 -0.00707 0.04187 0.00046 -0.00708 0.00046 A2 0.00304 -0.02800 0.01182 0.00305 0.01182 A3 0.01348 0.06933 0.01409 0.01349 0.01409 A4 -0.00707 0.04187 0.00046 -0.00707 0.00047 A5 0.01348 0.06932 0.01408 0.01349 0.01409 A6 0.00305 -0.02800 0.01182 0.00305 0.01183 D1 -0.01325 -0.04847 -0.00667 -0.01325 -0.00668 D2 -0.00205 -0.00827 -0.00102 -0.00205 -0.00103 D3 -0.00205 -0.00827 -0.00102 -0.00205 -0.00102 D4 0.00915 0.03193 0.00463 0.00915 0.00463 A1 A2 A3 A4 A5 A1 0.16634 A2 -0.01792 0.12621 A3 -0.00918 -0.03734 0.17567 A4 0.00634 -0.01792 -0.00918 0.16634 A5 -0.00919 -0.03735 0.01567 -0.00919 0.17567 A6 -0.01791 -0.03379 -0.03734 -0.01791 -0.03735 D1 -0.00202 -0.01247 -0.02549 -0.00203 -0.02548 D2 0.00048 -0.00521 -0.00097 0.00048 -0.00097 D3 0.00049 -0.00521 -0.00098 0.00049 -0.00098 D4 0.00298 0.00205 0.02354 0.00299 0.02354 A6 D1 D2 D3 D4 A6 0.12620 D1 -0.01247 0.04131 D2 -0.00521 0.00524 0.00330 D3 -0.00521 0.00525 0.00100 0.00330 D4 0.00205 -0.02852 -0.00325 -0.00325 0.02432 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01935 0.05619 0.12519 0.16000 0.16000 Eigenvalues --- 0.18905 0.37155 0.44360 0.44553 0.44553 Eigenvalues --- 0.463481000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.93513781D-02 Quartic linear search produced a step of 0.02009. Iteration 1 RMS(Cart)= 0.00016913 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92291 0.00000 0.00000 -0.00001 -0.00001 1.92290 R2 2.79103 -0.00001 -0.00002 -0.00010 -0.00012 2.79090 R3 1.92111 0.00000 -0.00001 -0.00001 -0.00001 1.92109 R4 1.92291 0.00000 0.00000 -0.00001 -0.00001 1.92290 R5 1.92111 0.00000 -0.00001 -0.00001 -0.00001 1.92109 A1 1.89905 -0.00024 0.00009 0.00003 0.00012 1.89917 A2 1.84205 -0.00057 0.00017 -0.00001 0.00017 1.84222 A3 1.89128 -0.00025 0.00005 0.00003 0.00008 1.89137 A4 1.89904 -0.00024 0.00009 0.00003 0.00012 1.89916 A5 1.89128 -0.00025 0.00005 0.00003 0.00008 1.89137 A6 1.84204 -0.00057 0.00017 -0.00001 0.00017 1.84221 D1 -1.90241 0.00163 -0.00000 0.00000 0.00000 -1.90241 D2 0.09224 0.00071 0.00028 0.00002 0.00030 0.09254 D3 0.09225 0.00071 0.00028 0.00002 0.00030 0.09255 D4 2.08690 -0.00021 0.00055 0.00005 0.00060 2.08751 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000359 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-1.115564D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4769 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0166 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0166 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8077 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 105.5418 -DE/DX = -0.0006 ! ! A3 A(3,2,5) 108.3625 -DE/DX = -0.0002 ! ! A4 A(2,3,4) 108.8073 -DE/DX = -0.0002 ! ! A5 A(2,3,6) 108.3626 -DE/DX = -0.0002 ! ! A6 A(4,3,6) 105.5413 -DE/DX = -0.0006 ! ! D1 D(1,2,3,4) -109.0001 -DE/DX = 0.0016 ! ! D2 D(1,2,3,6) 5.2849 -DE/DX = 0.0007 ! ! D3 D(5,2,3,4) 5.2857 -DE/DX = 0.0007 ! ! D4 D(5,2,3,6) 119.5708 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00298054 RMS(Int)= 0.00292565 Iteration 2 RMS(Cart)= 0.00001351 RMS(Int)= 0.00292562 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00292562 Iteration 1 RMS(Cart)= 0.00125464 RMS(Int)= 0.00123464 Iteration 2 RMS(Cart)= 0.00052925 RMS(Int)= 0.00137719 Iteration 3 RMS(Cart)= 0.00022354 RMS(Int)= 0.00150906 Iteration 4 RMS(Cart)= 0.00009447 RMS(Int)= 0.00157416 Iteration 5 RMS(Cart)= 0.00003993 RMS(Int)= 0.00160311 Iteration 6 RMS(Cart)= 0.00001688 RMS(Int)= 0.00161559 Iteration 7 RMS(Cart)= 0.00000714 RMS(Int)= 0.00162091 Iteration 8 RMS(Cart)= 0.00000302 RMS(Int)= 0.00162316 Iteration 9 RMS(Cart)= 0.00000128 RMS(Int)= 0.00162411 Iteration 10 RMS(Cart)= 0.00000054 RMS(Int)= 0.00162452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.038720 -1.060809 0.996063 2 7 0 0.177820 -0.219353 0.466454 3 7 0 1.544475 0.219353 0.814267 4 1 0 1.481490 1.060805 1.382961 5 1 0 -0.476347 0.482665 0.802175 6 1 0 1.958570 -0.482661 1.421866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017558 0.000000 3 N 2.044107 1.476883 0.000000 4 H 2.638556 2.044101 1.017558 0.000000 5 H 1.615990 1.016599 2.037941 2.122425 0.000000 6 H 2.122435 2.037943 1.016599 1.615985 2.691597 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 139.9303188 24.3124437 22.5308316 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9355323518 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.76D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000876 -0.001013 -0.003441 Rot= 1.000000 0.000067 -0.000000 -0.000262 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898765478 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000616571 0.000428550 0.000929214 2 7 0.000334757 -0.001427744 -0.000623534 3 7 0.000004007 0.001427994 -0.000707585 4 1 0.000097251 -0.000428584 0.001111633 5 1 -0.000152469 0.000348489 -0.000416420 6 1 0.000333026 -0.000348706 -0.000293308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427994 RMS 0.000690085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001066582 RMS 0.000474433 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 253 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45103 R2 -0.00092 0.27493 R3 0.00184 0.00359 0.44425 R4 0.00551 -0.00091 0.00184 0.45104 R5 0.00184 0.00359 -0.00128 0.00184 0.44424 A1 -0.00707 0.04187 0.00046 -0.00708 0.00046 A2 0.00304 -0.02800 0.01182 0.00305 0.01182 A3 0.01348 0.06933 0.01409 0.01349 0.01409 A4 -0.00707 0.04187 0.00046 -0.00707 0.00047 A5 0.01348 0.06932 0.01408 0.01349 0.01409 A6 0.00305 -0.02800 0.01182 0.00305 0.01183 D1 -0.01325 -0.04847 -0.00667 -0.01325 -0.00668 D2 -0.00205 -0.00827 -0.00102 -0.00205 -0.00103 D3 -0.00205 -0.00827 -0.00102 -0.00205 -0.00102 D4 0.00915 0.03193 0.00463 0.00915 0.00463 A1 A2 A3 A4 A5 A1 0.16634 A2 -0.01792 0.12621 A3 -0.00918 -0.03734 0.17567 A4 0.00634 -0.01792 -0.00918 0.16634 A5 -0.00919 -0.03735 0.01567 -0.00919 0.17567 A6 -0.01791 -0.03379 -0.03734 -0.01791 -0.03735 D1 -0.00202 -0.01247 -0.02549 -0.00203 -0.02548 D2 0.00048 -0.00521 -0.00097 0.00048 -0.00097 D3 0.00049 -0.00521 -0.00098 0.00049 -0.00098 D4 0.00298 0.00205 0.02354 0.00299 0.02354 A6 D1 D2 D3 D4 A6 0.12620 D1 -0.01247 0.04131 D2 -0.00521 0.00524 0.00330 D3 -0.00521 0.00525 0.00100 0.00330 D4 0.00205 -0.02852 -0.00325 -0.00325 0.02432 ITU= 0 Eigenvalues --- 0.01943 0.05679 0.12502 0.16000 0.16000 Eigenvalues --- 0.18909 0.37154 0.44362 0.44553 0.44553 Eigenvalues --- 0.463491000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.89027702D-05 EMin= 1.94299738D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00783944 RMS(Int)= 0.00006908 Iteration 2 RMS(Cart)= 0.00005315 RMS(Int)= 0.00001709 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001709 Iteration 1 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92291 0.00026 0.00000 0.00000 0.00000 1.92291 R2 2.79090 0.00062 0.00000 -0.00101 -0.00101 2.78989 R3 1.92109 0.00020 0.00000 -0.00041 -0.00041 1.92068 R4 1.92291 0.00026 0.00000 0.00000 0.00000 1.92291 R5 1.92109 0.00020 0.00000 -0.00041 -0.00041 1.92069 A1 1.89651 0.00015 0.00000 0.00441 0.00440 1.90091 A2 1.83613 -0.00032 0.00000 0.00876 0.00872 1.84485 A3 1.88868 0.00001 0.00000 0.00265 0.00263 1.89131 A4 1.89651 0.00015 0.00000 0.00441 0.00440 1.90090 A5 1.88868 0.00001 0.00000 0.00265 0.00263 1.89131 A6 1.83612 -0.00032 0.00000 0.00876 0.00872 1.84484 D1 -1.88496 0.00107 0.00000 0.00000 -0.00000 -1.88496 D2 0.10009 0.00076 0.00000 0.01386 0.01387 0.11396 D3 0.10010 0.00076 0.00000 0.01386 0.01387 0.11398 D4 2.08515 0.00046 0.00000 0.02772 0.02775 2.11290 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.016547 0.001800 NO RMS Displacement 0.007839 0.001200 NO Predicted change in Energy=-1.456427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.041435 -1.062522 0.998963 2 7 0 0.177446 -0.220746 0.470823 3 7 0 1.542715 0.220746 0.818282 4 1 0 1.482489 1.062518 1.386807 5 1 0 -0.479104 0.484879 0.793418 6 1 0 1.965178 -0.484875 1.415493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017560 0.000000 3 N 2.046694 1.476348 0.000000 4 H 2.643590 2.046688 1.017560 0.000000 5 H 1.621189 1.016383 2.039152 2.129231 0.000000 6 H 2.129241 2.039154 1.016383 1.621184 2.702205 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.1771362 24.3199940 22.4995662 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9318404470 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.82D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001343 -0.001737 0.005282 Rot= 1.000000 0.000114 -0.000000 -0.000449 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898780159 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000715391 0.001075309 0.001422927 2 7 0.000872452 -0.001564322 -0.001373624 3 7 -0.000109698 0.001564549 -0.001623378 4 1 -0.000052034 -0.001075482 0.001592582 5 1 -0.000002476 0.000005292 -0.000010281 6 1 0.000007147 -0.000005344 -0.000008226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623378 RMS 0.000988239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002023559 RMS 0.000686126 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 253 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.47D-05 DEPred=-1.46D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 8.4853D-01 1.1066D-01 Trust test= 1.01D+00 RLast= 3.69D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45102 R2 -0.00081 0.27551 R3 0.00184 0.00370 0.44426 R4 0.00550 -0.00081 0.00184 0.45102 R5 0.00184 0.00370 -0.00127 0.00184 0.44426 A1 -0.00710 0.04204 0.00046 -0.00710 0.00047 A2 0.00300 -0.02791 0.01180 0.00300 0.01181 A3 0.01347 0.06947 0.01410 0.01348 0.01410 A4 -0.00710 0.04205 0.00047 -0.00710 0.00047 A5 0.01347 0.06947 0.01409 0.01348 0.01410 A6 0.00300 -0.02791 0.01181 0.00301 0.01181 D1 -0.01325 -0.04899 -0.00673 -0.01326 -0.00673 D2 -0.00207 -0.00838 -0.00105 -0.00207 -0.00105 D3 -0.00207 -0.00838 -0.00104 -0.00207 -0.00104 D4 0.00912 0.03223 0.00464 0.00912 0.00464 A1 A2 A3 A4 A5 A1 0.16629 A2 -0.01800 0.12611 A3 -0.00920 -0.03738 0.17567 A4 0.00629 -0.01800 -0.00920 0.16629 A5 -0.00921 -0.03739 0.01567 -0.00921 0.17567 A6 -0.01799 -0.03389 -0.03739 -0.01799 -0.03740 D1 -0.00202 -0.01238 -0.02552 -0.00203 -0.02552 D2 0.00045 -0.00522 -0.00100 0.00045 -0.00100 D3 0.00045 -0.00523 -0.00101 0.00045 -0.00100 D4 0.00292 0.00193 0.02352 0.00293 0.02352 A6 D1 D2 D3 D4 A6 0.12610 D1 -0.01239 0.04153 D2 -0.00522 0.00534 0.00332 D3 -0.00523 0.00534 0.00102 0.00332 D4 0.00194 -0.02855 -0.00330 -0.00330 0.02424 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01900 0.05594 0.12531 0.16000 0.16000 Eigenvalues --- 0.18908 0.37204 0.44363 0.44553 0.44553 Eigenvalues --- 0.463491000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.90025253D-02 Quartic linear search produced a step of 0.02132. Iteration 1 RMS(Cart)= 0.00018195 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92291 0.00000 0.00000 -0.00001 -0.00001 1.92290 R2 2.78989 -0.00001 -0.00002 -0.00011 -0.00013 2.78976 R3 1.92068 0.00000 -0.00001 -0.00001 -0.00002 1.92067 R4 1.92291 0.00000 0.00000 -0.00001 -0.00001 1.92290 R5 1.92069 0.00000 -0.00001 -0.00001 -0.00002 1.92067 A1 1.90091 -0.00030 0.00009 0.00004 0.00013 1.90104 A2 1.84485 -0.00070 0.00019 -0.00001 0.00017 1.84502 A3 1.89131 -0.00031 0.00006 0.00004 0.00010 1.89141 A4 1.90090 -0.00030 0.00009 0.00004 0.00013 1.90103 A5 1.89131 -0.00031 0.00006 0.00004 0.00010 1.89141 A6 1.84484 -0.00070 0.00019 -0.00001 0.00017 1.84501 D1 -1.88496 0.00202 -0.00000 0.00000 0.00000 -1.88496 D2 0.11396 0.00088 0.00030 0.00003 0.00032 0.11428 D3 0.11398 0.00088 0.00030 0.00003 0.00032 0.11430 D4 2.11290 -0.00026 0.00059 0.00005 0.00064 2.11354 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000387 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-1.329053D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4763 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0164 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0164 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.9141 -DE/DX = -0.0003 ! ! A2 A(1,2,5) 105.7019 -DE/DX = -0.0007 ! ! A3 A(3,2,5) 108.3642 -DE/DX = -0.0003 ! ! A4 A(2,3,4) 108.9136 -DE/DX = -0.0003 ! ! A5 A(2,3,6) 108.3643 -DE/DX = -0.0003 ! ! A6 A(4,3,6) 105.7014 -DE/DX = -0.0007 ! ! D1 D(1,2,3,4) -108.0001 -DE/DX = 0.002 ! ! D2 D(1,2,3,6) 6.5295 -DE/DX = 0.0009 ! ! D3 D(5,2,3,4) 6.5303 -DE/DX = 0.0009 ! ! D4 D(5,2,3,6) 121.06 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00298160 RMS(Int)= 0.00292291 Iteration 2 RMS(Cart)= 0.00001353 RMS(Int)= 0.00292289 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00292289 Iteration 1 RMS(Cart)= 0.00125274 RMS(Int)= 0.00123120 Iteration 2 RMS(Cart)= 0.00052746 RMS(Int)= 0.00137328 Iteration 3 RMS(Cart)= 0.00022238 RMS(Int)= 0.00150445 Iteration 4 RMS(Cart)= 0.00009381 RMS(Int)= 0.00156908 Iteration 5 RMS(Cart)= 0.00003958 RMS(Int)= 0.00159776 Iteration 6 RMS(Cart)= 0.00001670 RMS(Int)= 0.00161010 Iteration 7 RMS(Cart)= 0.00000705 RMS(Int)= 0.00161535 Iteration 8 RMS(Cart)= 0.00000297 RMS(Int)= 0.00161757 Iteration 9 RMS(Cart)= 0.00000126 RMS(Int)= 0.00161851 Iteration 10 RMS(Cart)= 0.00000053 RMS(Int)= 0.00161890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.040218 -1.058658 1.003883 2 7 0 0.178437 -0.221614 0.468185 3 7 0 1.543106 0.221613 0.815492 4 1 0 1.479068 1.058654 1.390546 5 1 0 -0.477013 0.484359 0.792230 6 1 0 1.963909 -0.484354 1.413449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017559 0.000000 3 N 2.044872 1.476277 0.000000 4 H 2.634530 2.044866 1.017559 0.000000 5 H 1.617556 1.016375 2.037268 2.124630 0.000000 6 H 2.124640 2.037269 1.016375 1.617550 2.698596 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.0194624 24.3272372 22.5350718 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9428300910 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.78D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000871 -0.001036 -0.003419 Rot= 1.000000 0.000068 -0.000000 -0.000268 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898832965 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000755402 0.000646420 0.001196615 2 7 0.000509001 -0.001730253 -0.000881374 3 7 -0.000025793 0.001730476 -0.001017310 4 1 0.000091379 -0.000646432 0.001412807 5 1 -0.000151683 0.000342117 -0.000416815 6 1 0.000332498 -0.000342328 -0.000293923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730476 RMS 0.000866999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001457809 RMS 0.000580751 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 254 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45102 R2 -0.00081 0.27551 R3 0.00184 0.00370 0.44426 R4 0.00550 -0.00081 0.00184 0.45102 R5 0.00184 0.00370 -0.00127 0.00184 0.44426 A1 -0.00710 0.04204 0.00046 -0.00710 0.00047 A2 0.00300 -0.02791 0.01180 0.00300 0.01181 A3 0.01347 0.06947 0.01410 0.01348 0.01410 A4 -0.00710 0.04205 0.00047 -0.00710 0.00047 A5 0.01347 0.06947 0.01409 0.01348 0.01410 A6 0.00300 -0.02791 0.01181 0.00301 0.01181 D1 -0.01325 -0.04899 -0.00673 -0.01326 -0.00673 D2 -0.00207 -0.00838 -0.00105 -0.00207 -0.00105 D3 -0.00207 -0.00838 -0.00104 -0.00207 -0.00104 D4 0.00912 0.03223 0.00464 0.00912 0.00464 A1 A2 A3 A4 A5 A1 0.16629 A2 -0.01800 0.12611 A3 -0.00920 -0.03738 0.17567 A4 0.00629 -0.01800 -0.00920 0.16629 A5 -0.00921 -0.03739 0.01567 -0.00921 0.17567 A6 -0.01799 -0.03389 -0.03739 -0.01799 -0.03740 D1 -0.00202 -0.01238 -0.02552 -0.00203 -0.02552 D2 0.00045 -0.00522 -0.00100 0.00045 -0.00100 D3 0.00045 -0.00523 -0.00101 0.00045 -0.00100 D4 0.00292 0.00193 0.02352 0.00293 0.02352 A6 D1 D2 D3 D4 A6 0.12610 D1 -0.01239 0.04153 D2 -0.00522 0.00534 0.00332 D3 -0.00523 0.00534 0.00102 0.00332 D4 0.00194 -0.02855 -0.00330 -0.00330 0.02424 ITU= 0 Eigenvalues --- 0.01908 0.05655 0.12515 0.16000 0.16000 Eigenvalues --- 0.18912 0.37204 0.44365 0.44553 0.44553 Eigenvalues --- 0.463511000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.88227162D-05 EMin= 1.90800491D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00790244 RMS(Int)= 0.00007033 Iteration 2 RMS(Cart)= 0.00005421 RMS(Int)= 0.00001747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001747 Iteration 1 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92291 0.00026 0.00000 0.00000 0.00000 1.92291 R2 2.78976 0.00061 0.00000 -0.00110 -0.00110 2.78866 R3 1.92067 0.00020 0.00000 -0.00041 -0.00041 1.92026 R4 1.92291 0.00026 0.00000 0.00001 0.00001 1.92291 R5 1.92067 0.00020 0.00000 -0.00041 -0.00041 1.92026 A1 1.89838 0.00008 0.00000 0.00444 0.00442 1.90280 A2 1.83895 -0.00046 0.00000 0.00880 0.00876 1.84771 A3 1.88871 -0.00006 0.00000 0.00268 0.00266 1.89137 A4 1.89837 0.00008 0.00000 0.00444 0.00442 1.90279 A5 1.88872 -0.00006 0.00000 0.00268 0.00266 1.89137 A6 1.83894 -0.00046 0.00000 0.00880 0.00876 1.84770 D1 -1.86750 0.00146 0.00000 0.00000 -0.00000 -1.86750 D2 0.12182 0.00093 0.00000 0.01398 0.01400 0.13582 D3 0.12183 0.00093 0.00000 0.01399 0.01400 0.13583 D4 2.11116 0.00040 0.00000 0.02797 0.02799 2.13915 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.016740 0.001800 NO RMS Displacement 0.007902 0.001200 NO Predicted change in Energy=-1.454434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.042989 -1.060348 1.006817 2 7 0 0.178065 -0.222970 0.472623 3 7 0 1.541312 0.222969 0.819567 4 1 0 1.480099 1.060344 1.394448 5 1 0 -0.479712 0.486496 0.783372 6 1 0 1.970514 -0.486491 1.406959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017561 0.000000 3 N 2.047431 1.475694 0.000000 4 H 2.639581 2.047425 1.017561 0.000000 5 H 1.622770 1.016158 2.038454 2.131566 0.000000 6 H 2.131577 2.038456 1.016158 1.622764 2.709091 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.2698910 24.3356871 22.5049858 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9397888980 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.83D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001364 -0.001704 0.005363 Rot= 1.000000 0.000112 -0.000000 -0.000440 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898847629 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000858641 0.001296512 0.001682465 2 7 0.001049254 -0.001887011 -0.001623939 3 7 -0.000145334 0.001887245 -0.001927749 4 1 -0.000050283 -0.001296663 0.001888947 5 1 -0.000003176 0.000004870 -0.000011185 6 1 0.000008179 -0.000004953 -0.000008538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927749 RMS 0.001180846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002414303 RMS 0.000818034 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 254 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.47D-05 DEPred=-1.45D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 8.4853D-01 1.1159D-01 Trust test= 1.01D+00 RLast= 3.72D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45101 R2 -0.00071 0.27608 R3 0.00184 0.00381 0.44427 R4 0.00548 -0.00070 0.00184 0.45101 R5 0.00185 0.00381 -0.00125 0.00184 0.44427 A1 -0.00713 0.04221 0.00047 -0.00713 0.00047 A2 0.00295 -0.02782 0.01179 0.00296 0.01179 A3 0.01346 0.06960 0.01410 0.01346 0.01411 A4 -0.00712 0.04221 0.00047 -0.00713 0.00047 A5 0.01346 0.06960 0.01410 0.01346 0.01411 A6 0.00296 -0.02781 0.01179 0.00296 0.01180 D1 -0.01325 -0.04949 -0.00678 -0.01326 -0.00678 D2 -0.00209 -0.00848 -0.00107 -0.00209 -0.00107 D3 -0.00209 -0.00848 -0.00106 -0.00209 -0.00106 D4 0.00908 0.03253 0.00465 0.00908 0.00465 A1 A2 A3 A4 A5 A1 0.16623 A2 -0.01809 0.12601 A3 -0.00923 -0.03743 0.17566 A4 0.00624 -0.01809 -0.00923 0.16624 A5 -0.00924 -0.03744 0.01566 -0.00924 0.17566 A6 -0.01807 -0.03399 -0.03744 -0.01807 -0.03744 D1 -0.00201 -0.01229 -0.02553 -0.00201 -0.02553 D2 0.00042 -0.00524 -0.00102 0.00042 -0.00102 D3 0.00042 -0.00524 -0.00103 0.00042 -0.00103 D4 0.00285 0.00181 0.02348 0.00285 0.02348 A6 D1 D2 D3 D4 A6 0.12601 D1 -0.01230 0.04172 D2 -0.00524 0.00543 0.00334 D3 -0.00524 0.00543 0.00104 0.00334 D4 0.00182 -0.02856 -0.00335 -0.00336 0.02415 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01865 0.05569 0.12544 0.16000 0.16000 Eigenvalues --- 0.18912 0.37250 0.44365 0.44553 0.44553 Eigenvalues --- 0.463501000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.86503335D-02 Quartic linear search produced a step of 0.02259. Iteration 1 RMS(Cart)= 0.00019529 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92291 0.00000 0.00000 -0.00001 -0.00001 1.92290 R2 2.78866 -0.00001 -0.00002 -0.00012 -0.00015 2.78851 R3 1.92026 0.00000 -0.00001 -0.00001 -0.00002 1.92024 R4 1.92291 0.00000 0.00000 -0.00001 -0.00001 1.92290 R5 1.92026 0.00000 -0.00001 -0.00001 -0.00002 1.92024 A1 1.90280 -0.00036 0.00010 0.00004 0.00014 1.90294 A2 1.84771 -0.00083 0.00020 -0.00002 0.00018 1.84789 A3 1.89137 -0.00037 0.00006 0.00005 0.00011 1.89148 A4 1.90279 -0.00036 0.00010 0.00004 0.00014 1.90293 A5 1.89137 -0.00037 0.00006 0.00005 0.00011 1.89148 A6 1.84770 -0.00083 0.00020 -0.00002 0.00018 1.84788 D1 -1.86750 0.00241 -0.00000 0.00000 0.00000 -1.86750 D2 0.13582 0.00105 0.00032 0.00003 0.00034 0.13616 D3 0.13583 0.00105 0.00032 0.00003 0.00034 0.13617 D4 2.13915 -0.00032 0.00063 0.00005 0.00068 2.13984 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000415 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-1.559852D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4757 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0162 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0162 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.0225 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 105.8661 -DE/DX = -0.0008 ! ! A3 A(3,2,5) 108.3675 -DE/DX = -0.0004 ! ! A4 A(2,3,4) 109.022 -DE/DX = -0.0004 ! ! A5 A(2,3,6) 108.3677 -DE/DX = -0.0004 ! ! A6 A(4,3,6) 105.8655 -DE/DX = -0.0008 ! ! D1 D(1,2,3,4) -107.0001 -DE/DX = 0.0024 ! ! D2 D(1,2,3,6) 7.7817 -DE/DX = 0.001 ! ! D3 D(5,2,3,4) 7.7826 -DE/DX = 0.001 ! ! D4 D(5,2,3,6) 122.5644 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00298265 RMS(Int)= 0.00292007 Iteration 2 RMS(Cart)= 0.00001355 RMS(Int)= 0.00292004 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00292004 Iteration 1 RMS(Cart)= 0.00125074 RMS(Int)= 0.00122763 Iteration 2 RMS(Cart)= 0.00052561 RMS(Int)= 0.00136922 Iteration 3 RMS(Cart)= 0.00022117 RMS(Int)= 0.00149967 Iteration 4 RMS(Cart)= 0.00009312 RMS(Int)= 0.00156381 Iteration 5 RMS(Cart)= 0.00003921 RMS(Int)= 0.00159221 Iteration 6 RMS(Cart)= 0.00001651 RMS(Int)= 0.00160440 Iteration 7 RMS(Cart)= 0.00000696 RMS(Int)= 0.00160958 Iteration 8 RMS(Cart)= 0.00000293 RMS(Int)= 0.00161177 Iteration 9 RMS(Cart)= 0.00000123 RMS(Int)= 0.00161269 Iteration 10 RMS(Cart)= 0.00000052 RMS(Int)= 0.00161308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.041779 -1.056449 1.011712 2 7 0 0.179063 -0.223855 0.470006 3 7 0 1.541686 0.223855 0.816791 4 1 0 1.476697 1.056444 1.398168 5 1 0 -0.477648 0.485960 0.782182 6 1 0 1.969270 -0.485955 1.404927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017560 0.000000 3 N 2.045612 1.475616 0.000000 4 H 2.630481 2.045606 1.017560 0.000000 5 H 1.619163 1.016150 2.036567 2.127053 0.000000 6 H 2.127063 2.036569 1.016150 1.619157 2.705519 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.1123050 24.3429872 22.5406342 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9508267416 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.80D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000865 -0.001059 -0.003397 Rot= 1.000000 0.000070 -0.000000 -0.000274 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898912176 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000896494 0.000869308 0.001460130 2 7 0.000687051 -0.002041043 -0.001135295 3 7 -0.000060811 0.002041228 -0.001325417 4 1 0.000089356 -0.000869295 0.001711629 5 1 -0.000150917 0.000335635 -0.000416840 6 1 0.000331816 -0.000335834 -0.000294208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041228 RMS 0.001050322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001850692 RMS 0.000696469 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 255 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45101 R2 -0.00071 0.27608 R3 0.00184 0.00381 0.44427 R4 0.00548 -0.00070 0.00184 0.45101 R5 0.00185 0.00381 -0.00125 0.00184 0.44427 A1 -0.00713 0.04221 0.00047 -0.00713 0.00047 A2 0.00295 -0.02782 0.01179 0.00296 0.01179 A3 0.01346 0.06960 0.01410 0.01346 0.01411 A4 -0.00712 0.04221 0.00047 -0.00713 0.00047 A5 0.01346 0.06960 0.01410 0.01346 0.01411 A6 0.00296 -0.02781 0.01179 0.00296 0.01180 D1 -0.01325 -0.04949 -0.00678 -0.01326 -0.00678 D2 -0.00209 -0.00848 -0.00107 -0.00209 -0.00107 D3 -0.00209 -0.00848 -0.00106 -0.00209 -0.00106 D4 0.00908 0.03253 0.00465 0.00908 0.00465 A1 A2 A3 A4 A5 A1 0.16623 A2 -0.01809 0.12601 A3 -0.00923 -0.03743 0.17566 A4 0.00624 -0.01809 -0.00923 0.16624 A5 -0.00924 -0.03744 0.01566 -0.00924 0.17566 A6 -0.01807 -0.03399 -0.03744 -0.01807 -0.03744 D1 -0.00201 -0.01229 -0.02553 -0.00201 -0.02553 D2 0.00042 -0.00524 -0.00102 0.00042 -0.00102 D3 0.00042 -0.00524 -0.00103 0.00042 -0.00103 D4 0.00285 0.00181 0.02348 0.00285 0.02348 A6 D1 D2 D3 D4 A6 0.12601 D1 -0.01230 0.04172 D2 -0.00524 0.00543 0.00334 D3 -0.00524 0.00543 0.00104 0.00334 D4 0.00182 -0.02856 -0.00335 -0.00336 0.02415 ITU= 0 Eigenvalues --- 0.01873 0.05629 0.12527 0.16000 0.16000 Eigenvalues --- 0.18916 0.37251 0.44367 0.44553 0.44553 Eigenvalues --- 0.463521000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.87153096D-05 EMin= 1.87267265D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00796406 RMS(Int)= 0.00007157 Iteration 2 RMS(Cart)= 0.00005527 RMS(Int)= 0.00001787 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001787 Iteration 1 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92291 0.00026 0.00000 0.00001 0.00001 1.92292 R2 2.78851 0.00061 0.00000 -0.00119 -0.00119 2.78732 R3 1.92024 0.00020 0.00000 -0.00041 -0.00041 1.91983 R4 1.92291 0.00026 0.00000 0.00001 0.00001 1.92292 R5 1.92024 0.00020 0.00000 -0.00041 -0.00041 1.91983 A1 1.90028 0.00002 0.00000 0.00447 0.00445 1.90473 A2 1.84185 -0.00060 0.00000 0.00884 0.00880 1.85065 A3 1.88878 -0.00012 0.00000 0.00270 0.00268 1.89146 A4 1.90027 0.00002 0.00000 0.00447 0.00445 1.90472 A5 1.88878 -0.00012 0.00000 0.00270 0.00268 1.89146 A6 1.84184 -0.00060 0.00000 0.00884 0.00880 1.85064 D1 -1.85005 0.00185 0.00000 0.00000 -0.00000 -1.85005 D2 0.14369 0.00110 0.00000 0.01410 0.01412 0.15780 D3 0.14370 0.00110 0.00000 0.01411 0.01412 0.15782 D4 2.13744 0.00034 0.00000 0.02821 0.02824 2.16567 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.016928 0.001800 NO RMS Displacement 0.007963 0.001200 NO Predicted change in Energy=-1.451137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044605 -1.058115 1.014679 2 7 0 0.178692 -0.225173 0.474512 3 7 0 1.539858 0.225172 0.820926 4 1 0 1.477761 1.058110 1.402126 5 1 0 -0.480286 0.488016 0.773224 6 1 0 1.975869 -0.488011 1.398320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017563 0.000000 3 N 2.048142 1.474986 0.000000 4 H 2.635549 2.048136 1.017563 0.000000 5 H 1.624389 1.015933 2.037730 2.134121 0.000000 6 H 2.134131 2.037731 1.015933 1.624382 2.715893 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.3664207 24.3523040 22.5117505 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9484366605 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.86D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001385 -0.001669 0.005443 Rot= 1.000000 0.000110 -0.000000 -0.000431 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.898926811 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001003877 0.001522152 0.001937491 2 7 0.001229712 -0.002217345 -0.001869312 3 7 -0.000186548 0.002217584 -0.002229526 4 1 -0.000044623 -0.001522277 0.002182282 5 1 -0.000003892 0.000004404 -0.000012076 6 1 0.000009228 -0.000004518 -0.000008859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002229526 RMS 0.001374511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002805850 RMS 0.000950004 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 255 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.46D-05 DEPred=-1.45D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 8.4853D-01 1.1250D-01 Trust test= 1.01D+00 RLast= 3.75D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45100 R2 -0.00060 0.27664 R3 0.00185 0.00393 0.44429 R4 0.00547 -0.00060 0.00185 0.45100 R5 0.00185 0.00393 -0.00124 0.00185 0.44428 A1 -0.00715 0.04237 0.00047 -0.00716 0.00047 A2 0.00291 -0.02773 0.01177 0.00292 0.01178 A3 0.01344 0.06972 0.01410 0.01345 0.01411 A4 -0.00715 0.04238 0.00047 -0.00715 0.00047 A5 0.01344 0.06971 0.01410 0.01345 0.01411 A6 0.00292 -0.02772 0.01178 0.00292 0.01179 D1 -0.01326 -0.04999 -0.00683 -0.01326 -0.00683 D2 -0.00210 -0.00858 -0.00109 -0.00210 -0.00109 D3 -0.00210 -0.00859 -0.00108 -0.00211 -0.00108 D4 0.00905 0.03282 0.00466 0.00905 0.00466 A1 A2 A3 A4 A5 A1 0.16618 A2 -0.01817 0.12592 A3 -0.00927 -0.03749 0.17563 A4 0.00618 -0.01817 -0.00927 0.16618 A5 -0.00928 -0.03750 0.01563 -0.00928 0.17563 A6 -0.01816 -0.03409 -0.03749 -0.01816 -0.03750 D1 -0.00198 -0.01220 -0.02552 -0.00199 -0.02552 D2 0.00039 -0.00525 -0.00104 0.00039 -0.00104 D3 0.00040 -0.00526 -0.00105 0.00040 -0.00105 D4 0.00277 0.00169 0.02343 0.00278 0.02343 A6 D1 D2 D3 D4 A6 0.12591 D1 -0.01221 0.04189 D2 -0.00525 0.00551 0.00335 D3 -0.00526 0.00552 0.00106 0.00336 D4 0.00170 -0.02856 -0.00340 -0.00341 0.02405 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01830 0.05542 0.12557 0.16000 0.16000 Eigenvalues --- 0.18917 0.37294 0.44368 0.44553 0.44553 Eigenvalues --- 0.463521000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82954330D-02 Quartic linear search produced a step of 0.02389. Iteration 1 RMS(Cart)= 0.00020909 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92292 0.00000 0.00000 -0.00001 -0.00001 1.92291 R2 2.78732 -0.00001 -0.00003 -0.00013 -0.00016 2.78716 R3 1.91983 0.00000 -0.00001 -0.00001 -0.00002 1.91982 R4 1.92292 0.00000 0.00000 -0.00001 -0.00001 1.92291 R5 1.91983 0.00000 -0.00001 -0.00001 -0.00002 1.91982 A1 1.90473 -0.00042 0.00011 0.00005 0.00015 1.90488 A2 1.85065 -0.00096 0.00021 -0.00002 0.00018 1.85083 A3 1.89146 -0.00043 0.00006 0.00006 0.00012 1.89158 A4 1.90472 -0.00042 0.00011 0.00005 0.00015 1.90487 A5 1.89146 -0.00043 0.00006 0.00006 0.00012 1.89158 A6 1.85064 -0.00096 0.00021 -0.00002 0.00018 1.85082 D1 -1.85005 0.00281 -0.00000 0.00000 0.00000 -1.85005 D2 0.15780 0.00121 0.00034 0.00003 0.00036 0.15817 D3 0.15782 0.00121 0.00034 0.00003 0.00036 0.15818 D4 2.16567 -0.00038 0.00067 0.00005 0.00073 2.16640 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000444 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-1.807773D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.475 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0159 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0159 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.133 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 106.0343 -DE/DX = -0.001 ! ! A3 A(3,2,5) 108.3727 -DE/DX = -0.0004 ! ! A4 A(2,3,4) 109.1324 -DE/DX = -0.0004 ! ! A5 A(2,3,6) 108.3729 -DE/DX = -0.0004 ! ! A6 A(4,3,6) 106.0337 -DE/DX = -0.001 ! ! D1 D(1,2,3,4) -106.0001 -DE/DX = 0.0028 ! ! D2 D(1,2,3,6) 9.0414 -DE/DX = 0.0012 ! ! D3 D(5,2,3,4) 9.0423 -DE/DX = 0.0012 ! ! D4 D(5,2,3,6) 124.0839 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00298369 RMS(Int)= 0.00291711 Iteration 2 RMS(Cart)= 0.00001358 RMS(Int)= 0.00291708 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00291708 Iteration 1 RMS(Cart)= 0.00124864 RMS(Int)= 0.00122392 Iteration 2 RMS(Cart)= 0.00052367 RMS(Int)= 0.00136501 Iteration 3 RMS(Cart)= 0.00021991 RMS(Int)= 0.00149472 Iteration 4 RMS(Cart)= 0.00009240 RMS(Int)= 0.00155834 Iteration 5 RMS(Cart)= 0.00003883 RMS(Int)= 0.00158646 Iteration 6 RMS(Cart)= 0.00001632 RMS(Int)= 0.00159850 Iteration 7 RMS(Cart)= 0.00000686 RMS(Int)= 0.00160360 Iteration 8 RMS(Cart)= 0.00000288 RMS(Int)= 0.00160576 Iteration 9 RMS(Cart)= 0.00000121 RMS(Int)= 0.00160666 Iteration 10 RMS(Cart)= 0.00000051 RMS(Int)= 0.00160704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.043404 -1.054180 1.019547 2 7 0 0.179698 -0.226076 0.471916 3 7 0 1.540215 0.226075 0.818166 4 1 0 1.474378 1.054175 1.405827 5 1 0 -0.478248 0.487464 0.772031 6 1 0 1.974649 -0.487459 1.396298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017561 0.000000 3 N 2.046328 1.474902 0.000000 4 H 2.626411 2.046321 1.017561 0.000000 5 H 1.620808 1.015924 2.035840 2.129697 0.000000 6 H 2.129707 2.035842 1.015924 1.620801 2.712358 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.2089254 24.3596661 22.5475395 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9595226739 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.82D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000859 -0.001082 -0.003374 Rot= 1.000000 0.000071 -0.000000 -0.000280 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899003086 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001039546 0.001096679 0.001719060 2 7 0.000868576 -0.002359450 -0.001384611 3 7 -0.000101084 0.002359592 -0.001631149 4 1 0.000091253 -0.001096642 0.002007348 5 1 -0.000150177 0.000329052 -0.000416481 6 1 0.000330979 -0.000329231 -0.000294167 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359592 RMS 0.001237488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002244398 RMS 0.000817512 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 256 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45100 R2 -0.00060 0.27664 R3 0.00185 0.00393 0.44429 R4 0.00547 -0.00060 0.00185 0.45100 R5 0.00185 0.00393 -0.00124 0.00185 0.44428 A1 -0.00715 0.04237 0.00047 -0.00716 0.00047 A2 0.00291 -0.02773 0.01177 0.00292 0.01178 A3 0.01344 0.06972 0.01410 0.01345 0.01411 A4 -0.00715 0.04238 0.00047 -0.00715 0.00047 A5 0.01344 0.06971 0.01410 0.01345 0.01411 A6 0.00292 -0.02772 0.01178 0.00292 0.01179 D1 -0.01326 -0.04999 -0.00683 -0.01326 -0.00683 D2 -0.00210 -0.00858 -0.00109 -0.00210 -0.00109 D3 -0.00210 -0.00859 -0.00108 -0.00211 -0.00108 D4 0.00905 0.03282 0.00466 0.00905 0.00466 A1 A2 A3 A4 A5 A1 0.16618 A2 -0.01817 0.12592 A3 -0.00927 -0.03749 0.17563 A4 0.00618 -0.01817 -0.00927 0.16618 A5 -0.00928 -0.03750 0.01563 -0.00928 0.17563 A6 -0.01816 -0.03409 -0.03749 -0.01816 -0.03750 D1 -0.00198 -0.01220 -0.02552 -0.00199 -0.02552 D2 0.00039 -0.00525 -0.00104 0.00039 -0.00104 D3 0.00040 -0.00526 -0.00105 0.00040 -0.00105 D4 0.00277 0.00169 0.02343 0.00278 0.02343 A6 D1 D2 D3 D4 A6 0.12591 D1 -0.01221 0.04189 D2 -0.00525 0.00551 0.00335 D3 -0.00526 0.00552 0.00106 0.00336 D4 0.00170 -0.02856 -0.00340 -0.00341 0.02405 ITU= 0 Eigenvalues --- 0.01837 0.05603 0.12541 0.16000 0.16000 Eigenvalues --- 0.18921 0.37294 0.44370 0.44553 0.44553 Eigenvalues --- 0.463541000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.85792486D-05 EMin= 1.83706361D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00802398 RMS(Int)= 0.00007279 Iteration 2 RMS(Cart)= 0.00005633 RMS(Int)= 0.00001827 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001827 Iteration 1 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92291 0.00026 0.00000 0.00001 0.00001 1.92292 R2 2.78716 0.00060 0.00000 -0.00128 -0.00128 2.78588 R3 1.91982 0.00021 0.00000 -0.00041 -0.00041 1.91941 R4 1.92291 0.00026 0.00000 0.00001 0.00001 1.92292 R5 1.91982 0.00021 0.00000 -0.00041 -0.00041 1.91941 A1 1.90222 -0.00005 0.00000 0.00449 0.00447 1.90669 A2 1.84482 -0.00073 0.00000 0.00887 0.00883 1.85365 A3 1.88887 -0.00018 0.00000 0.00273 0.00271 1.89158 A4 1.90221 -0.00005 0.00000 0.00449 0.00447 1.90668 A5 1.88887 -0.00018 0.00000 0.00273 0.00271 1.89159 A6 1.84481 -0.00073 0.00000 0.00887 0.00883 1.85364 D1 -1.83260 0.00224 0.00000 0.00000 -0.00000 -1.83260 D2 0.16568 0.00126 0.00000 0.01422 0.01423 0.17992 D3 0.16570 0.00126 0.00000 0.01422 0.01423 0.17993 D4 2.16398 0.00028 0.00000 0.02844 0.02847 2.19245 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.017111 0.001800 NO RMS Displacement 0.008023 0.001200 NO Predicted change in Energy=-1.446466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.046287 -1.055820 1.022545 2 7 0 0.179328 -0.227354 0.476489 3 7 0 1.538354 0.227353 0.822359 4 1 0 1.475477 1.055816 1.409839 5 1 0 -0.480823 0.489435 0.762977 6 1 0 1.981239 -0.489430 1.389576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017564 0.000000 3 N 2.048828 1.474225 0.000000 4 H 2.631496 2.048822 1.017564 0.000000 5 H 1.626042 1.015707 2.036981 2.136897 0.000000 6 H 2.136907 2.036982 1.015707 1.626035 2.722600 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.4668004 24.3698107 22.5198778 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9577814226 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.88D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001405 -0.001633 0.005522 Rot= 1.000000 0.000107 -0.000000 -0.000422 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899017676 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001150765 0.001751653 0.002187298 2 7 0.001413481 -0.002554570 -0.002109048 3 7 -0.000233365 0.002554806 -0.002527930 4 1 -0.000035009 -0.001751755 0.002471817 5 1 -0.000004635 0.000003902 -0.000012941 6 1 0.000010293 -0.000004037 -0.000009197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002554806 RMS 0.001568806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003197317 RMS 0.001081725 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 256 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.46D-05 DEPred=-1.45D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 8.4853D-01 1.1338D-01 Trust test= 1.01D+00 RLast= 3.78D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45099 R2 -0.00050 0.27720 R3 0.00185 0.00404 0.44430 R4 0.00546 -0.00049 0.00185 0.45099 R5 0.00186 0.00404 -0.00123 0.00185 0.44430 A1 -0.00718 0.04252 0.00047 -0.00719 0.00047 A2 0.00287 -0.02763 0.01176 0.00288 0.01177 A3 0.01342 0.06982 0.01410 0.01342 0.01410 A4 -0.00718 0.04253 0.00047 -0.00718 0.00047 A5 0.01342 0.06981 0.01410 0.01342 0.01410 A6 0.00288 -0.02763 0.01177 0.00288 0.01177 D1 -0.01326 -0.05047 -0.00688 -0.01326 -0.00688 D2 -0.00212 -0.00868 -0.00110 -0.00212 -0.00110 D3 -0.00212 -0.00868 -0.00110 -0.00212 -0.00110 D4 0.00902 0.03311 0.00467 0.00902 0.00467 A1 A2 A3 A4 A5 A1 0.16611 A2 -0.01825 0.12582 A3 -0.00932 -0.03755 0.17559 A4 0.00611 -0.01825 -0.00932 0.16612 A5 -0.00933 -0.03756 0.01559 -0.00933 0.17559 A6 -0.01824 -0.03418 -0.03756 -0.01824 -0.03756 D1 -0.00194 -0.01211 -0.02548 -0.00195 -0.02547 D2 0.00037 -0.00527 -0.00106 0.00037 -0.00106 D3 0.00038 -0.00527 -0.00106 0.00037 -0.00106 D4 0.00269 0.00158 0.02336 0.00269 0.02336 A6 D1 D2 D3 D4 A6 0.12582 D1 -0.01211 0.04203 D2 -0.00527 0.00559 0.00337 D3 -0.00527 0.00559 0.00107 0.00337 D4 0.00158 -0.02854 -0.00345 -0.00345 0.02395 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01794 0.05514 0.12571 0.16000 0.16000 Eigenvalues --- 0.18922 0.37333 0.44371 0.44553 0.44553 Eigenvalues --- 0.463531000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.79383221D-02 Quartic linear search produced a step of 0.02522. Iteration 1 RMS(Cart)= 0.00022338 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92292 0.00000 0.00000 -0.00001 -0.00001 1.92291 R2 2.78588 -0.00001 -0.00003 -0.00014 -0.00017 2.78571 R3 1.91941 0.00000 -0.00001 -0.00001 -0.00002 1.91939 R4 1.92292 0.00000 0.00000 -0.00001 -0.00001 1.92291 R5 1.91941 0.00000 -0.00001 -0.00001 -0.00002 1.91939 A1 1.90669 -0.00048 0.00011 0.00005 0.00017 1.90686 A2 1.85365 -0.00109 0.00022 -0.00003 0.00019 1.85384 A3 1.89158 -0.00049 0.00007 0.00006 0.00013 1.89172 A4 1.90668 -0.00048 0.00011 0.00005 0.00017 1.90685 A5 1.89159 -0.00049 0.00007 0.00006 0.00013 1.89172 A6 1.85364 -0.00109 0.00022 -0.00003 0.00019 1.85383 D1 -1.83260 0.00320 -0.00000 0.00000 0.00000 -1.83260 D2 0.17992 0.00138 0.00036 0.00003 0.00039 0.18030 D3 0.17993 0.00138 0.00036 0.00003 0.00039 0.18032 D4 2.19245 -0.00044 0.00072 0.00005 0.00077 2.19322 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000474 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-2.073520D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4742 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0157 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.2454 -DE/DX = -0.0005 ! ! A2 A(1,2,5) 106.2062 -DE/DX = -0.0011 ! ! A3 A(3,2,5) 108.3798 -DE/DX = -0.0005 ! ! A4 A(2,3,4) 109.2448 -DE/DX = -0.0005 ! ! A5 A(2,3,6) 108.38 -DE/DX = -0.0005 ! ! A6 A(4,3,6) 106.2055 -DE/DX = -0.0011 ! ! D1 D(1,2,3,4) -105.0001 -DE/DX = 0.0032 ! ! D2 D(1,2,3,6) 10.3084 -DE/DX = 0.0014 ! ! D3 D(5,2,3,4) 10.3094 -DE/DX = 0.0014 ! ! D4 D(5,2,3,6) 125.6179 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00298471 RMS(Int)= 0.00291404 Iteration 2 RMS(Cart)= 0.00001360 RMS(Int)= 0.00291401 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00291401 Iteration 1 RMS(Cart)= 0.00124643 RMS(Int)= 0.00122008 Iteration 2 RMS(Cart)= 0.00052165 RMS(Int)= 0.00136065 Iteration 3 RMS(Cart)= 0.00021861 RMS(Int)= 0.00148958 Iteration 4 RMS(Cart)= 0.00009166 RMS(Int)= 0.00155268 Iteration 5 RMS(Cart)= 0.00003844 RMS(Int)= 0.00158050 Iteration 6 RMS(Cart)= 0.00001613 RMS(Int)= 0.00159239 Iteration 7 RMS(Cart)= 0.00000676 RMS(Int)= 0.00159742 Iteration 8 RMS(Cart)= 0.00000284 RMS(Int)= 0.00159953 Iteration 9 RMS(Cart)= 0.00000119 RMS(Int)= 0.00160042 Iteration 10 RMS(Cart)= 0.00000050 RMS(Int)= 0.00160080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045094 -1.051851 1.027387 2 7 0 0.180341 -0.228274 0.473915 3 7 0 1.538695 0.228273 0.819614 4 1 0 1.472115 1.051847 1.413522 5 1 0 -0.478811 0.488867 0.761782 6 1 0 1.980043 -0.488862 1.387566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017562 0.000000 3 N 2.047017 1.474134 0.000000 4 H 2.622321 2.047010 1.017562 0.000000 5 H 1.622489 1.015697 2.035089 2.132563 0.000000 6 H 2.132573 2.035090 1.015697 1.622482 2.719104 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.3094012 24.3772406 22.5558055 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9689159215 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.85D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000853 -0.001104 -0.003350 Rot= 1.000000 0.000073 0.000000 -0.000285 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899105639 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001184233 0.001327955 0.001972692 2 7 0.001053203 -0.002684745 -0.001628634 3 7 -0.000146612 0.002684843 -0.001933725 4 1 0.000097122 -0.001327898 0.002299196 5 1 -0.000149467 0.000322376 -0.000415725 6 1 0.000329987 -0.000322531 -0.000293803 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684843 RMS 0.001426991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002638046 RMS 0.000941570 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 257 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45099 R2 -0.00050 0.27720 R3 0.00185 0.00404 0.44430 R4 0.00546 -0.00049 0.00185 0.45099 R5 0.00186 0.00404 -0.00123 0.00185 0.44430 A1 -0.00718 0.04252 0.00047 -0.00719 0.00047 A2 0.00287 -0.02763 0.01176 0.00288 0.01177 A3 0.01342 0.06982 0.01410 0.01342 0.01410 A4 -0.00718 0.04253 0.00047 -0.00718 0.00047 A5 0.01342 0.06981 0.01410 0.01342 0.01410 A6 0.00288 -0.02763 0.01177 0.00288 0.01177 D1 -0.01326 -0.05047 -0.00688 -0.01326 -0.00688 D2 -0.00212 -0.00868 -0.00110 -0.00212 -0.00110 D3 -0.00212 -0.00868 -0.00110 -0.00212 -0.00110 D4 0.00902 0.03311 0.00467 0.00902 0.00467 A1 A2 A3 A4 A5 A1 0.16611 A2 -0.01825 0.12582 A3 -0.00932 -0.03755 0.17559 A4 0.00611 -0.01825 -0.00932 0.16612 A5 -0.00933 -0.03756 0.01559 -0.00933 0.17559 A6 -0.01824 -0.03418 -0.03756 -0.01824 -0.03756 D1 -0.00194 -0.01211 -0.02548 -0.00195 -0.02547 D2 0.00037 -0.00527 -0.00106 0.00037 -0.00106 D3 0.00038 -0.00527 -0.00106 0.00037 -0.00106 D4 0.00269 0.00158 0.02336 0.00269 0.02336 A6 D1 D2 D3 D4 A6 0.12582 D1 -0.01211 0.04203 D2 -0.00527 0.00559 0.00337 D3 -0.00527 0.00559 0.00107 0.00337 D4 0.00158 -0.02854 -0.00345 -0.00345 0.02395 ITU= 0 Eigenvalues --- 0.01801 0.05575 0.12555 0.16000 0.16000 Eigenvalues --- 0.18926 0.37334 0.44373 0.44553 0.44553 Eigenvalues --- 0.463551000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.84134966D-05 EMin= 1.80122738D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00808193 RMS(Int)= 0.00007398 Iteration 2 RMS(Cart)= 0.00005737 RMS(Int)= 0.00001867 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001867 Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92291 0.00026 0.00000 0.00001 0.00001 1.92292 R2 2.78571 0.00060 0.00000 -0.00137 -0.00137 2.78434 R3 1.91939 0.00021 0.00000 -0.00041 -0.00041 1.91898 R4 1.92291 0.00026 0.00000 0.00001 0.00001 1.92292 R5 1.91939 0.00021 0.00000 -0.00041 -0.00041 1.91898 A1 1.90419 -0.00011 0.00000 0.00452 0.00450 1.90869 A2 1.84785 -0.00086 0.00000 0.00890 0.00885 1.85671 A3 1.88900 -0.00025 0.00000 0.00276 0.00274 1.89174 A4 1.90418 -0.00011 0.00000 0.00452 0.00450 1.90868 A5 1.88900 -0.00025 0.00000 0.00276 0.00274 1.89174 A6 1.84784 -0.00086 0.00000 0.00890 0.00885 1.85670 D1 -1.81514 0.00264 0.00000 0.00000 -0.00000 -1.81514 D2 0.18781 0.00143 0.00000 0.01434 0.01435 0.20215 D3 0.18782 0.00143 0.00000 0.01434 0.01435 0.20217 D4 2.19077 0.00022 0.00000 0.02867 0.02870 2.21947 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.017288 0.001800 NO RMS Displacement 0.008081 0.001200 NO Predicted change in Energy=-1.440363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.048035 -1.053465 1.030416 2 7 0 0.179970 -0.229510 0.478553 3 7 0 1.536803 0.229510 0.823865 4 1 0 1.473251 1.053460 1.417588 5 1 0 -0.481320 0.490750 0.752634 6 1 0 1.986620 -0.490745 1.380730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017565 0.000000 3 N 2.049488 1.473410 0.000000 4 H 2.627422 2.049481 1.017566 0.000000 5 H 1.627728 1.015480 2.036208 2.139896 0.000000 6 H 2.139905 2.036209 1.015480 1.627721 2.729206 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.5711043 24.3881674 22.5293822 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9678185234 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.90D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001424 -0.001595 0.005600 Rot= 1.000000 0.000105 -0.000000 -0.000412 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899120172 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001298945 0.001984401 0.002431174 2 7 0.001600163 -0.002897869 -0.002342445 3 7 -0.000285764 0.002898089 -0.002822164 4 1 -0.000021417 -0.001984486 0.002756769 5 1 -0.000005407 0.000003372 -0.000013779 6 1 0.000011371 -0.000003507 -0.000009554 ------------------------------------------------------------------- Cartesian Forces: Max 0.002898089 RMS 0.001763283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003587783 RMS 0.001212877 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 257 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.45D-05 DEPred=-1.44D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 8.4853D-01 1.1423D-01 Trust test= 1.01D+00 RLast= 3.81D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45098 R2 -0.00039 0.27774 R3 0.00186 0.00416 0.44432 R4 0.00545 -0.00038 0.00186 0.45098 R5 0.00186 0.00415 -0.00121 0.00186 0.44431 A1 -0.00721 0.04267 0.00047 -0.00721 0.00047 A2 0.00284 -0.02754 0.01175 0.00284 0.01175 A3 0.01339 0.06990 0.01409 0.01339 0.01410 A4 -0.00721 0.04267 0.00047 -0.00721 0.00047 A5 0.01339 0.06990 0.01409 0.01340 0.01410 A6 0.00284 -0.02754 0.01175 0.00284 0.01176 D1 -0.01326 -0.05094 -0.00693 -0.01326 -0.00692 D2 -0.00214 -0.00877 -0.00112 -0.00214 -0.00112 D3 -0.00214 -0.00878 -0.00112 -0.00214 -0.00112 D4 0.00899 0.03339 0.00468 0.00899 0.00468 A1 A2 A3 A4 A5 A1 0.16604 A2 -0.01833 0.12574 A3 -0.00939 -0.03762 0.17553 A4 0.00604 -0.01833 -0.00939 0.16605 A5 -0.00939 -0.03763 0.01553 -0.00939 0.17554 A6 -0.01832 -0.03427 -0.03763 -0.01832 -0.03763 D1 -0.00189 -0.01202 -0.02541 -0.00190 -0.02541 D2 0.00035 -0.00528 -0.00107 0.00035 -0.00106 D3 0.00036 -0.00528 -0.00107 0.00036 -0.00107 D4 0.00260 0.00146 0.02327 0.00260 0.02327 A6 D1 D2 D3 D4 A6 0.12573 D1 -0.01202 0.04214 D2 -0.00528 0.00566 0.00339 D3 -0.00528 0.00567 0.00109 0.00339 D4 0.00147 -0.02851 -0.00349 -0.00349 0.02384 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01758 0.05485 0.12586 0.16000 0.16000 Eigenvalues --- 0.18928 0.37369 0.44373 0.44553 0.44553 Eigenvalues --- 0.463551000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.75793839D-02 Quartic linear search produced a step of 0.02660. Iteration 1 RMS(Cart)= 0.00023821 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92292 0.00000 0.00000 -0.00001 -0.00001 1.92291 R2 2.78434 -0.00001 -0.00004 -0.00015 -0.00018 2.78416 R3 1.91898 0.00000 -0.00001 -0.00001 -0.00002 1.91896 R4 1.92292 0.00000 0.00000 -0.00001 -0.00001 1.92291 R5 1.91898 0.00000 -0.00001 -0.00001 -0.00002 1.91896 A1 1.90869 -0.00054 0.00012 0.00006 0.00018 1.90887 A2 1.85671 -0.00122 0.00024 -0.00004 0.00020 1.85690 A3 1.89174 -0.00055 0.00007 0.00007 0.00015 1.89189 A4 1.90868 -0.00054 0.00012 0.00006 0.00018 1.90886 A5 1.89174 -0.00055 0.00007 0.00007 0.00015 1.89189 A6 1.85670 -0.00122 0.00024 -0.00004 0.00020 1.85689 D1 -1.81514 0.00359 -0.00000 0.00000 0.00000 -1.81514 D2 0.20215 0.00155 0.00038 0.00003 0.00041 0.20256 D3 0.20217 0.00155 0.00038 0.00003 0.00041 0.20258 D4 2.21947 -0.00049 0.00076 0.00005 0.00082 2.22029 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000505 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-2.357698D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0155 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0155 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.3597 -DE/DX = -0.0005 ! ! A2 A(1,2,5) 106.3815 -DE/DX = -0.0012 ! ! A3 A(3,2,5) 108.3888 -DE/DX = -0.0006 ! ! A4 A(2,3,4) 109.3592 -DE/DX = -0.0005 ! ! A5 A(2,3,6) 108.389 -DE/DX = -0.0006 ! ! A6 A(4,3,6) 106.3809 -DE/DX = -0.0012 ! ! D1 D(1,2,3,4) -104.0001 -DE/DX = 0.0036 ! ! D2 D(1,2,3,6) 11.5826 -DE/DX = 0.0015 ! ! D3 D(5,2,3,4) 11.5836 -DE/DX = 0.0015 ! ! D4 D(5,2,3,6) 127.1663 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00298571 RMS(Int)= 0.00291085 Iteration 2 RMS(Cart)= 0.00001362 RMS(Int)= 0.00291083 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00291083 Iteration 1 RMS(Cart)= 0.00124412 RMS(Int)= 0.00121610 Iteration 2 RMS(Cart)= 0.00051956 RMS(Int)= 0.00135613 Iteration 3 RMS(Cart)= 0.00021726 RMS(Int)= 0.00148426 Iteration 4 RMS(Cart)= 0.00009090 RMS(Int)= 0.00154682 Iteration 5 RMS(Cart)= 0.00003804 RMS(Int)= 0.00157434 Iteration 6 RMS(Cart)= 0.00001592 RMS(Int)= 0.00158608 Iteration 7 RMS(Cart)= 0.00000666 RMS(Int)= 0.00159103 Iteration 8 RMS(Cart)= 0.00000279 RMS(Int)= 0.00159310 Iteration 9 RMS(Cart)= 0.00000117 RMS(Int)= 0.00159398 Iteration 10 RMS(Cart)= 0.00000049 RMS(Int)= 0.00159434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.046852 -1.049462 1.035230 2 7 0 0.180990 -0.230448 0.476002 3 7 0 1.537127 0.230447 0.821136 4 1 0 1.469910 1.049457 1.421251 5 1 0 -0.479335 0.490166 0.751437 6 1 0 1.985449 -0.490161 1.378729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017562 0.000000 3 N 2.047680 1.473313 0.000000 4 H 2.618213 2.047674 1.017562 0.000000 5 H 1.624203 1.015470 2.034314 2.135654 0.000000 6 H 2.135663 2.034315 1.015470 1.624196 2.725747 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.4138093 24.3956707 22.5654469 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9790018628 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.87D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000847 -0.001127 -0.003326 Rot= 1.000000 0.000074 0.000000 -0.000291 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899219752 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001330205 0.001562518 0.002220319 2 7 0.001240525 -0.003016139 -0.001866673 3 7 -0.000197365 0.003016196 -0.002232351 4 1 0.000106994 -0.001562444 0.002586390 5 1 -0.000148789 0.000315616 -0.000414571 6 1 0.000328840 -0.000315746 -0.000293113 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016196 RMS 0.001617790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003030718 RMS 0.001067195 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 258 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45098 R2 -0.00039 0.27774 R3 0.00186 0.00416 0.44432 R4 0.00545 -0.00038 0.00186 0.45098 R5 0.00186 0.00415 -0.00121 0.00186 0.44431 A1 -0.00721 0.04267 0.00047 -0.00721 0.00047 A2 0.00284 -0.02754 0.01175 0.00284 0.01175 A3 0.01339 0.06990 0.01409 0.01339 0.01410 A4 -0.00721 0.04267 0.00047 -0.00721 0.00047 A5 0.01339 0.06990 0.01409 0.01340 0.01410 A6 0.00284 -0.02754 0.01175 0.00284 0.01176 D1 -0.01326 -0.05094 -0.00693 -0.01326 -0.00692 D2 -0.00214 -0.00877 -0.00112 -0.00214 -0.00112 D3 -0.00214 -0.00878 -0.00112 -0.00214 -0.00112 D4 0.00899 0.03339 0.00468 0.00899 0.00468 A1 A2 A3 A4 A5 A1 0.16604 A2 -0.01833 0.12574 A3 -0.00939 -0.03762 0.17553 A4 0.00604 -0.01833 -0.00939 0.16605 A5 -0.00939 -0.03763 0.01553 -0.00939 0.17554 A6 -0.01832 -0.03427 -0.03763 -0.01832 -0.03763 D1 -0.00189 -0.01202 -0.02541 -0.00190 -0.02541 D2 0.00035 -0.00528 -0.00107 0.00035 -0.00106 D3 0.00036 -0.00528 -0.00107 0.00036 -0.00107 D4 0.00260 0.00146 0.02327 0.00260 0.02327 A6 D1 D2 D3 D4 A6 0.12573 D1 -0.01202 0.04214 D2 -0.00528 0.00566 0.00339 D3 -0.00528 0.00567 0.00109 0.00339 D4 0.00147 -0.02851 -0.00349 -0.00349 0.02384 ITU= 0 Eigenvalues --- 0.01765 0.05547 0.12569 0.16000 0.16000 Eigenvalues --- 0.18932 0.37370 0.44375 0.44553 0.44553 Eigenvalues --- 0.463571000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.82173371D-05 EMin= 1.76520209D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00813770 RMS(Int)= 0.00007514 Iteration 2 RMS(Cart)= 0.00005840 RMS(Int)= 0.00001907 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001907 Iteration 1 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92291 0.00026 0.00000 0.00001 0.00001 1.92292 R2 2.78416 0.00059 0.00000 -0.00146 -0.00146 2.78270 R3 1.91896 0.00021 0.00000 -0.00041 -0.00041 1.91855 R4 1.92291 0.00026 0.00000 0.00001 0.00001 1.92292 R5 1.91896 0.00021 0.00000 -0.00041 -0.00041 1.91855 A1 1.90620 -0.00018 0.00000 0.00454 0.00452 1.91072 A2 1.85095 -0.00100 0.00000 0.00892 0.00887 1.85982 A3 1.88916 -0.00031 0.00000 0.00279 0.00277 1.89193 A4 1.90619 -0.00018 0.00000 0.00454 0.00452 1.91071 A5 1.88916 -0.00031 0.00000 0.00279 0.00277 1.89194 A6 1.85094 -0.00100 0.00000 0.00892 0.00888 1.85981 D1 -1.79769 0.00303 0.00000 0.00000 -0.00000 -1.79769 D2 0.21006 0.00159 0.00000 0.01445 0.01446 0.22451 D3 0.21007 0.00159 0.00000 0.01444 0.01446 0.22453 D4 2.21782 0.00015 0.00000 0.02889 0.02892 2.24674 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.017457 0.001800 NO RMS Displacement 0.008136 0.001200 NO Predicted change in Energy=-1.432784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.049852 -1.051046 1.038287 2 7 0 0.180619 -0.231641 0.480704 3 7 0 1.535205 0.231641 0.825444 4 1 0 1.471084 1.051042 1.425370 5 1 0 -0.481776 0.491956 0.742199 6 1 0 1.992008 -0.491951 1.371782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017566 0.000000 3 N 2.050121 1.472542 0.000000 4 H 2.623329 2.050115 1.017566 0.000000 5 H 1.629442 1.015253 2.035413 2.143119 0.000000 6 H 2.143128 2.035414 1.015253 1.629436 2.735700 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.6794077 24.4073283 22.5402750 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9785408262 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.93D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001444 -0.001555 0.005675 Rot= 1.000000 0.000102 0.000000 -0.000402 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899234211 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001448037 0.002219747 0.002668420 2 7 0.001789323 -0.003246366 -0.002568817 3 7 -0.000343693 0.003246557 -0.003111429 4 1 -0.000003849 -0.002219821 0.003036344 5 1 -0.000006202 0.000002811 -0.000014595 6 1 0.000012459 -0.000002928 -0.000009922 ------------------------------------------------------------------- Cartesian Forces: Max 0.003246557 RMS 0.001957475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003976300 RMS 0.001343130 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 258 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.45D-05 DEPred=-1.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 8.4853D-01 1.1504D-01 Trust test= 1.01D+00 RLast= 3.83D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45097 R2 -0.00028 0.27827 R3 0.00187 0.00427 0.44433 R4 0.00545 -0.00027 0.00187 0.45098 R5 0.00187 0.00427 -0.00120 0.00187 0.44433 A1 -0.00724 0.04280 0.00047 -0.00724 0.00046 A2 0.00280 -0.02745 0.01174 0.00281 0.01174 A3 0.01336 0.06997 0.01408 0.01336 0.01408 A4 -0.00723 0.04281 0.00047 -0.00724 0.00047 A5 0.01336 0.06997 0.01408 0.01336 0.01408 A6 0.00280 -0.02745 0.01174 0.00281 0.01175 D1 -0.01326 -0.05139 -0.00697 -0.01326 -0.00697 D2 -0.00215 -0.00886 -0.00114 -0.00215 -0.00114 D3 -0.00215 -0.00887 -0.00114 -0.00215 -0.00114 D4 0.00896 0.03366 0.00469 0.00896 0.00469 A1 A2 A3 A4 A5 A1 0.16597 A2 -0.01841 0.12565 A3 -0.00946 -0.03770 0.17546 A4 0.00597 -0.01841 -0.00946 0.16597 A5 -0.00947 -0.03771 0.01546 -0.00947 0.17546 A6 -0.01840 -0.03435 -0.03771 -0.01840 -0.03771 D1 -0.00182 -0.01192 -0.02531 -0.00183 -0.02531 D2 0.00033 -0.00528 -0.00107 0.00033 -0.00107 D3 0.00034 -0.00529 -0.00108 0.00034 -0.00107 D4 0.00250 0.00135 0.02316 0.00250 0.02316 A6 D1 D2 D3 D4 A6 0.12564 D1 -0.01192 0.04222 D2 -0.00528 0.00573 0.00340 D3 -0.00528 0.00573 0.00110 0.00340 D4 0.00135 -0.02846 -0.00352 -0.00352 0.02372 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01722 0.05455 0.12601 0.16000 0.16000 Eigenvalues --- 0.18935 0.37400 0.44375 0.44553 0.44553 Eigenvalues --- 0.463571000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.72189685D-02 Quartic linear search produced a step of 0.02802. Iteration 1 RMS(Cart)= 0.00025358 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92292 0.00000 0.00000 -0.00001 -0.00001 1.92291 R2 2.78270 -0.00001 -0.00004 -0.00016 -0.00020 2.78250 R3 1.91855 0.00000 -0.00001 -0.00001 -0.00002 1.91853 R4 1.92292 0.00000 0.00000 -0.00001 -0.00001 1.92291 R5 1.91855 0.00000 -0.00001 -0.00001 -0.00002 1.91853 A1 1.91072 -0.00060 0.00013 0.00007 0.00019 1.91091 A2 1.85982 -0.00135 0.00025 -0.00004 0.00020 1.86003 A3 1.89193 -0.00061 0.00008 0.00008 0.00016 1.89209 A4 1.91071 -0.00060 0.00013 0.00007 0.00019 1.91090 A5 1.89194 -0.00061 0.00008 0.00008 0.00016 1.89210 A6 1.85981 -0.00135 0.00025 -0.00004 0.00020 1.86002 D1 -1.79769 0.00398 -0.00000 0.00000 0.00000 -1.79769 D2 0.22451 0.00171 0.00041 0.00003 0.00043 0.22495 D3 0.22453 0.00171 0.00041 0.00003 0.00043 0.22496 D4 2.24674 -0.00055 0.00081 0.00005 0.00087 2.24760 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-2.660484D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4725 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0153 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0153 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.476 -DE/DX = -0.0006 ! ! A2 A(1,2,5) 106.5601 -DE/DX = -0.0013 ! ! A3 A(3,2,5) 108.3999 -DE/DX = -0.0006 ! ! A4 A(2,3,4) 109.4755 -DE/DX = -0.0006 ! ! A5 A(2,3,6) 108.4 -DE/DX = -0.0006 ! ! A6 A(4,3,6) 106.5595 -DE/DX = -0.0013 ! ! D1 D(1,2,3,4) -103.0001 -DE/DX = 0.004 ! ! D2 D(1,2,3,6) 12.8637 -DE/DX = 0.0017 ! ! D3 D(5,2,3,4) 12.8646 -DE/DX = 0.0017 ! ! D4 D(5,2,3,6) 128.7285 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00298668 RMS(Int)= 0.00290755 Iteration 2 RMS(Cart)= 0.00001363 RMS(Int)= 0.00290752 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00290752 Iteration 1 RMS(Cart)= 0.00124171 RMS(Int)= 0.00121199 Iteration 2 RMS(Cart)= 0.00051738 RMS(Int)= 0.00135146 Iteration 3 RMS(Cart)= 0.00021587 RMS(Int)= 0.00147877 Iteration 4 RMS(Cart)= 0.00009012 RMS(Int)= 0.00154077 Iteration 5 RMS(Cart)= 0.00003763 RMS(Int)= 0.00156798 Iteration 6 RMS(Cart)= 0.00001571 RMS(Int)= 0.00157955 Iteration 7 RMS(Cart)= 0.00000656 RMS(Int)= 0.00158443 Iteration 8 RMS(Cart)= 0.00000274 RMS(Int)= 0.00158647 Iteration 9 RMS(Cart)= 0.00000114 RMS(Int)= 0.00158732 Iteration 10 RMS(Cart)= 0.00000048 RMS(Int)= 0.00158768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.048679 -1.047011 1.043075 2 7 0 0.181646 -0.232596 0.478175 3 7 0 1.535512 0.232596 0.822732 4 1 0 1.467765 1.047006 1.429015 5 1 0 -0.479818 0.491355 0.740998 6 1 0 1.990863 -0.491351 1.369792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017562 0.000000 3 N 2.048317 1.472438 0.000000 4 H 2.614088 2.048311 1.017563 0.000000 5 H 1.625946 1.015242 2.033517 2.138970 0.000000 6 H 2.138979 2.033519 1.015242 1.625940 2.732280 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.5222261 24.4149101 22.5764745 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9897732541 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.90D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000841 -0.001149 -0.003302 Rot= 1.000000 0.000076 0.000000 -0.000297 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899345309 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001477089 0.001799713 0.002461241 2 7 0.001430103 -0.003352786 -0.002098044 3 7 -0.000253286 0.003352801 -0.002526221 4 1 0.000120877 -0.001799623 0.002868138 5 1 -0.000148143 0.000308783 -0.000413025 6 1 0.000327539 -0.000308889 -0.000292089 ------------------------------------------------------------------- Cartesian Forces: Max 0.003352801 RMS 0.001809070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003421462 RMS 0.001193390 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 259 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45097 R2 -0.00028 0.27827 R3 0.00187 0.00427 0.44433 R4 0.00545 -0.00027 0.00187 0.45098 R5 0.00187 0.00427 -0.00120 0.00187 0.44433 A1 -0.00724 0.04280 0.00047 -0.00724 0.00046 A2 0.00280 -0.02745 0.01174 0.00281 0.01174 A3 0.01336 0.06997 0.01408 0.01336 0.01408 A4 -0.00723 0.04281 0.00047 -0.00724 0.00047 A5 0.01336 0.06997 0.01408 0.01336 0.01408 A6 0.00280 -0.02745 0.01174 0.00281 0.01175 D1 -0.01326 -0.05139 -0.00697 -0.01326 -0.00697 D2 -0.00215 -0.00886 -0.00114 -0.00215 -0.00114 D3 -0.00215 -0.00887 -0.00114 -0.00215 -0.00114 D4 0.00896 0.03366 0.00469 0.00896 0.00469 A1 A2 A3 A4 A5 A1 0.16597 A2 -0.01841 0.12565 A3 -0.00946 -0.03770 0.17546 A4 0.00597 -0.01841 -0.00946 0.16597 A5 -0.00947 -0.03771 0.01546 -0.00947 0.17546 A6 -0.01840 -0.03435 -0.03771 -0.01840 -0.03771 D1 -0.00182 -0.01192 -0.02531 -0.00183 -0.02531 D2 0.00033 -0.00528 -0.00107 0.00033 -0.00107 D3 0.00034 -0.00529 -0.00108 0.00034 -0.00107 D4 0.00250 0.00135 0.02316 0.00250 0.02316 A6 D1 D2 D3 D4 A6 0.12564 D1 -0.01192 0.04222 D2 -0.00528 0.00573 0.00340 D3 -0.00528 0.00573 0.00110 0.00340 D4 0.00135 -0.02846 -0.00352 -0.00352 0.02372 ITU= 0 Eigenvalues --- 0.01729 0.05517 0.12585 0.16000 0.16000 Eigenvalues --- 0.18939 0.37402 0.44377 0.44553 0.44553 Eigenvalues --- 0.463591000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.79903352D-05 EMin= 1.72902265D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819110 RMS(Int)= 0.00007626 Iteration 2 RMS(Cart)= 0.00005941 RMS(Int)= 0.00001948 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001948 Iteration 1 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92291 0.00026 0.00000 0.00001 0.00001 1.92292 R2 2.78251 0.00058 0.00000 -0.00154 -0.00154 2.78096 R3 1.91853 0.00021 0.00000 -0.00041 -0.00041 1.91812 R4 1.92291 0.00026 0.00000 0.00001 0.00001 1.92292 R5 1.91853 0.00021 0.00000 -0.00041 -0.00041 1.91812 A1 1.90824 -0.00024 0.00000 0.00456 0.00454 1.91278 A2 1.85410 -0.00113 0.00000 0.00894 0.00889 1.86299 A3 1.88936 -0.00038 0.00000 0.00283 0.00280 1.89216 A4 1.90823 -0.00024 0.00000 0.00456 0.00454 1.91277 A5 1.88936 -0.00038 0.00000 0.00283 0.00280 1.89217 A6 1.85409 -0.00113 0.00000 0.00894 0.00889 1.86298 D1 -1.78024 0.00342 0.00000 0.00000 -0.00000 -1.78024 D2 0.23243 0.00175 0.00000 0.01455 0.01456 0.24699 D3 0.23244 0.00175 0.00000 0.01455 0.01456 0.24701 D4 2.24511 0.00009 0.00000 0.02910 0.02913 2.27423 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.017619 0.001800 NO RMS Displacement 0.008189 0.001200 NO Predicted change in Energy=-1.423700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.051738 -1.048565 1.046158 2 7 0 0.181274 -0.233745 0.482939 3 7 0 1.533562 0.233745 0.827095 4 1 0 1.468978 1.048561 1.433185 5 1 0 -0.482187 0.493048 0.731675 6 1 0 1.997400 -0.493044 1.362735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017567 0.000000 3 N 2.050727 1.471623 0.000000 4 H 2.619219 2.050722 1.017567 0.000000 5 H 1.631183 1.015026 2.034597 2.146568 0.000000 6 H 2.146577 2.034599 1.015026 1.631177 2.742073 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.7917865 24.4272416 22.5525637 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9899386317 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.96D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001462 -0.001513 0.005749 Rot= 1.000000 0.000099 0.000000 -0.000391 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899359680 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001597642 0.002457014 0.002898356 2 7 0.001980491 -0.003599129 -0.002787496 3 7 -0.000407061 0.003599280 -0.003394924 4 1 0.000017671 -0.002457079 0.003309748 5 1 -0.000007009 0.000002216 -0.000015398 6 1 0.000013550 -0.000002302 -0.000010286 ------------------------------------------------------------------- Cartesian Forces: Max 0.003599280 RMS 0.002150900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004361895 RMS 0.001472147 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 259 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.44D-05 DEPred=-1.42D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 8.4853D-01 1.1581D-01 Trust test= 1.01D+00 RLast= 3.86D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45097 R2 -0.00017 0.27879 R3 0.00188 0.00439 0.44435 R4 0.00545 -0.00016 0.00188 0.45097 R5 0.00188 0.00438 -0.00118 0.00187 0.44434 A1 -0.00726 0.04293 0.00046 -0.00727 0.00046 A2 0.00277 -0.02736 0.01173 0.00278 0.01173 A3 0.01332 0.07002 0.01406 0.01332 0.01406 A4 -0.00726 0.04293 0.00046 -0.00726 0.00046 A5 0.01332 0.07001 0.01406 0.01332 0.01406 A6 0.00277 -0.02737 0.01173 0.00278 0.01174 D1 -0.01326 -0.05182 -0.00701 -0.01326 -0.00701 D2 -0.00216 -0.00895 -0.00116 -0.00216 -0.00116 D3 -0.00217 -0.00895 -0.00115 -0.00217 -0.00115 D4 0.00893 0.03391 0.00470 0.00893 0.00470 A1 A2 A3 A4 A5 A1 0.16589 A2 -0.01849 0.12558 A3 -0.00955 -0.03778 0.17537 A4 0.00589 -0.01849 -0.00955 0.16589 A5 -0.00956 -0.03779 0.01537 -0.00956 0.17538 A6 -0.01848 -0.03443 -0.03779 -0.01848 -0.03780 D1 -0.00174 -0.01182 -0.02517 -0.00174 -0.02517 D2 0.00032 -0.00529 -0.00107 0.00032 -0.00107 D3 0.00033 -0.00529 -0.00107 0.00033 -0.00107 D4 0.00239 0.00124 0.02303 0.00240 0.02303 A6 D1 D2 D3 D4 A6 0.12556 D1 -0.01182 0.04226 D2 -0.00529 0.00578 0.00342 D3 -0.00529 0.00578 0.00112 0.00342 D4 0.00124 -0.02839 -0.00355 -0.00355 0.02360 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01686 0.05425 0.12616 0.16000 0.16000 Eigenvalues --- 0.18943 0.37427 0.44377 0.44553 0.44553 Eigenvalues --- 0.463591000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.68574754D-02 Quartic linear search produced a step of 0.02948. Iteration 1 RMS(Cart)= 0.00026945 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92292 0.00000 0.00000 -0.00001 -0.00001 1.92291 R2 2.78096 -0.00001 -0.00005 -0.00016 -0.00021 2.78075 R3 1.91812 0.00000 -0.00001 -0.00001 -0.00002 1.91810 R4 1.92292 0.00000 0.00000 -0.00001 -0.00001 1.92291 R5 1.91812 0.00000 -0.00001 -0.00001 -0.00002 1.91810 A1 1.91278 -0.00065 0.00013 0.00007 0.00020 1.91298 A2 1.86299 -0.00147 0.00026 -0.00005 0.00021 1.86320 A3 1.89216 -0.00067 0.00008 0.00009 0.00017 1.89234 A4 1.91277 -0.00065 0.00013 0.00007 0.00020 1.91297 A5 1.89217 -0.00067 0.00008 0.00009 0.00017 1.89234 A6 1.86298 -0.00147 0.00026 -0.00005 0.00021 1.86319 D1 -1.78024 0.00436 -0.00000 0.00000 0.00000 -1.78024 D2 0.24699 0.00187 0.00043 0.00003 0.00046 0.24745 D3 0.24701 0.00187 0.00043 0.00003 0.00046 0.24746 D4 2.27423 -0.00062 0.00086 0.00006 0.00092 2.27515 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-2.981414D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4716 -DE/DX = 0.0 ! ! R3 R(2,5) 1.015 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.015 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.5941 -DE/DX = -0.0007 ! ! A2 A(1,2,5) 106.7415 -DE/DX = -0.0015 ! ! A3 A(3,2,5) 108.413 -DE/DX = -0.0007 ! ! A4 A(2,3,4) 109.5936 -DE/DX = -0.0007 ! ! A5 A(2,3,6) 108.4131 -DE/DX = -0.0007 ! ! A6 A(4,3,6) 106.741 -DE/DX = -0.0015 ! ! D1 D(1,2,3,4) -102.0001 -DE/DX = 0.0044 ! ! D2 D(1,2,3,6) 14.1516 -DE/DX = 0.0019 ! ! D3 D(5,2,3,4) 14.1524 -DE/DX = 0.0019 ! ! D4 D(5,2,3,6) 130.3041 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00298762 RMS(Int)= 0.00290413 Iteration 2 RMS(Cart)= 0.00001365 RMS(Int)= 0.00290411 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00290411 Iteration 1 RMS(Cart)= 0.00123918 RMS(Int)= 0.00120774 Iteration 2 RMS(Cart)= 0.00051513 RMS(Int)= 0.00134664 Iteration 3 RMS(Cart)= 0.00021443 RMS(Int)= 0.00147310 Iteration 4 RMS(Cart)= 0.00008931 RMS(Int)= 0.00153452 Iteration 5 RMS(Cart)= 0.00003721 RMS(Int)= 0.00156141 Iteration 6 RMS(Cart)= 0.00001550 RMS(Int)= 0.00157283 Iteration 7 RMS(Cart)= 0.00000646 RMS(Int)= 0.00157762 Iteration 8 RMS(Cart)= 0.00000269 RMS(Int)= 0.00157962 Iteration 9 RMS(Cart)= 0.00000112 RMS(Int)= 0.00158046 Iteration 10 RMS(Cart)= 0.00000047 RMS(Int)= 0.00158081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.050576 -1.044497 1.050918 2 7 0 0.182308 -0.234716 0.480433 3 7 0 1.533851 0.234716 0.824399 4 1 0 1.465682 1.044493 1.436811 5 1 0 -0.480257 0.492431 0.730471 6 1 0 1.996280 -0.492427 1.360754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017562 0.000000 3 N 2.048928 1.471512 0.000000 4 H 2.609948 2.048923 1.017563 0.000000 5 H 1.627716 1.015015 2.032700 2.142514 0.000000 6 H 2.142522 2.032702 1.015015 1.627711 2.738693 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.6347266 24.4349065 22.5888959 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0012201728 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.93D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000834 -0.001171 -0.003276 Rot= 1.000000 0.000077 0.000000 -0.000302 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899482165 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001624493 0.002038857 0.002694772 2 7 0.001621467 -0.003693783 -0.002322079 3 7 -0.000314281 0.003693755 -0.002814520 4 1 0.000138753 -0.002038745 0.003143645 5 1 -0.000147531 0.000301887 -0.000411098 6 1 0.000326085 -0.000301971 -0.000290721 ------------------------------------------------------------------- Cartesian Forces: Max 0.003693783 RMS 0.002000128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003809302 RMS 0.001319396 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 260 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45097 R2 -0.00017 0.27879 R3 0.00188 0.00439 0.44435 R4 0.00545 -0.00016 0.00188 0.45097 R5 0.00188 0.00438 -0.00118 0.00187 0.44434 A1 -0.00726 0.04293 0.00046 -0.00727 0.00046 A2 0.00277 -0.02736 0.01173 0.00278 0.01173 A3 0.01332 0.07002 0.01406 0.01332 0.01406 A4 -0.00726 0.04293 0.00046 -0.00726 0.00046 A5 0.01332 0.07001 0.01406 0.01332 0.01406 A6 0.00277 -0.02737 0.01173 0.00278 0.01174 D1 -0.01326 -0.05182 -0.00701 -0.01326 -0.00701 D2 -0.00216 -0.00895 -0.00116 -0.00216 -0.00116 D3 -0.00217 -0.00895 -0.00115 -0.00217 -0.00115 D4 0.00893 0.03391 0.00470 0.00893 0.00470 A1 A2 A3 A4 A5 A1 0.16589 A2 -0.01849 0.12558 A3 -0.00955 -0.03778 0.17537 A4 0.00589 -0.01849 -0.00955 0.16589 A5 -0.00956 -0.03779 0.01537 -0.00956 0.17538 A6 -0.01848 -0.03443 -0.03779 -0.01848 -0.03780 D1 -0.00174 -0.01182 -0.02517 -0.00174 -0.02517 D2 0.00032 -0.00529 -0.00107 0.00032 -0.00107 D3 0.00033 -0.00529 -0.00107 0.00033 -0.00107 D4 0.00239 0.00124 0.02303 0.00240 0.02303 A6 D1 D2 D3 D4 A6 0.12556 D1 -0.01182 0.04226 D2 -0.00529 0.00578 0.00342 D3 -0.00529 0.00578 0.00112 0.00342 D4 0.00124 -0.02839 -0.00355 -0.00355 0.02360 ITU= 0 Eigenvalues --- 0.01693 0.05487 0.12600 0.16000 0.16000 Eigenvalues --- 0.18947 0.37430 0.44379 0.44553 0.44553 Eigenvalues --- 0.463601000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.77322295D-05 EMin= 1.69272899D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824191 RMS(Int)= 0.00007734 Iteration 2 RMS(Cart)= 0.00006039 RMS(Int)= 0.00001988 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001988 Iteration 1 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000598 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92291 0.00026 0.00000 0.00001 0.00001 1.92292 R2 2.78075 0.00058 0.00000 -0.00162 -0.00162 2.77913 R3 1.91810 0.00021 0.00000 -0.00041 -0.00041 1.91769 R4 1.92291 0.00026 0.00000 0.00001 0.00001 1.92292 R5 1.91810 0.00021 0.00000 -0.00041 -0.00041 1.91769 A1 1.91031 -0.00031 0.00000 0.00458 0.00456 1.91487 A2 1.85731 -0.00125 0.00000 0.00894 0.00890 1.86620 A3 1.88959 -0.00044 0.00000 0.00286 0.00284 1.89243 A4 1.91030 -0.00031 0.00000 0.00458 0.00456 1.91486 A5 1.88960 -0.00044 0.00000 0.00286 0.00284 1.89243 A6 1.85730 -0.00125 0.00000 0.00895 0.00890 1.86619 D1 -1.76278 0.00381 0.00000 0.00000 -0.00000 -1.76278 D2 0.25492 0.00191 0.00000 0.01465 0.01466 0.26958 D3 0.25493 0.00191 0.00000 0.01465 0.01466 0.26959 D4 2.27263 0.00002 0.00000 0.02930 0.02933 2.30196 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.017772 0.001800 NO RMS Displacement 0.008240 0.001200 NO Predicted change in Energy=-1.413089D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.053695 -1.046020 1.054025 2 7 0 0.181933 -0.235820 0.485256 3 7 0 1.531874 0.235820 0.828816 4 1 0 1.466937 1.046016 1.441031 5 1 0 -0.482552 0.494024 0.721066 6 1 0 2.002792 -0.494021 1.353591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017567 0.000000 3 N 2.051308 1.470653 0.000000 4 H 2.615093 2.051303 1.017567 0.000000 5 H 1.632946 1.014799 2.033763 2.150244 0.000000 6 H 2.150251 2.033765 1.014800 1.632942 2.748318 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.9083143 24.4478491 22.5662521 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0019995256 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.99D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001481 -0.001470 0.005821 Rot= 1.000000 0.000097 0.000000 -0.000380 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899496432 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001747341 0.002695491 0.003120317 2 7 0.002173173 -0.003955177 -0.002997842 3 7 -0.000475743 0.003955277 -0.003671843 4 1 0.000043091 -0.002695546 0.003576188 5 1 -0.000007820 0.000001585 -0.000016191 6 1 0.000014640 -0.000001630 -0.000010630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003955277 RMS 0.002343063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004743575 RMS 0.001599587 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 260 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.43D-05 DEPred=-1.41D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 8.4853D-01 1.1654D-01 Trust test= 1.01D+00 RLast= 3.88D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45097 R2 -0.00005 0.27929 R3 0.00189 0.00450 0.44436 R4 0.00545 -0.00005 0.00189 0.45097 R5 0.00189 0.00449 -0.00117 0.00189 0.44436 A1 -0.00729 0.04304 0.00046 -0.00729 0.00045 A2 0.00275 -0.02728 0.01172 0.00275 0.01172 A3 0.01327 0.07004 0.01404 0.01327 0.01404 A4 -0.00729 0.04305 0.00046 -0.00729 0.00045 A5 0.01327 0.07004 0.01404 0.01328 0.01404 A6 0.00275 -0.02728 0.01172 0.00275 0.01173 D1 -0.01326 -0.05223 -0.00705 -0.01327 -0.00704 D2 -0.00218 -0.00903 -0.00117 -0.00218 -0.00117 D3 -0.00218 -0.00903 -0.00117 -0.00218 -0.00117 D4 0.00891 0.03416 0.00471 0.00891 0.00470 A1 A2 A3 A4 A5 A1 0.16580 A2 -0.01857 0.12550 A3 -0.00966 -0.03788 0.17526 A4 0.00580 -0.01857 -0.00966 0.16580 A5 -0.00966 -0.03788 0.01527 -0.00966 0.17527 A6 -0.01856 -0.03450 -0.03788 -0.01856 -0.03789 D1 -0.00164 -0.01172 -0.02501 -0.00164 -0.02501 D2 0.00031 -0.00529 -0.00106 0.00031 -0.00106 D3 0.00032 -0.00530 -0.00107 0.00032 -0.00107 D4 0.00228 0.00114 0.02288 0.00228 0.02288 A6 D1 D2 D3 D4 A6 0.12549 D1 -0.01172 0.04226 D2 -0.00529 0.00583 0.00343 D3 -0.00529 0.00583 0.00113 0.00343 D4 0.00113 -0.02831 -0.00357 -0.00357 0.02346 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01650 0.05393 0.12633 0.16000 0.16000 Eigenvalues --- 0.18952 0.37450 0.44379 0.44553 0.44553 Eigenvalues --- 0.463611000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.64954005D-02 Quartic linear search produced a step of 0.03098. Iteration 1 RMS(Cart)= 0.00028574 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92292 0.00000 0.00000 -0.00002 -0.00001 1.92291 R2 2.77913 -0.00001 -0.00005 -0.00017 -0.00022 2.77891 R3 1.91769 0.00000 -0.00001 -0.00001 -0.00002 1.91767 R4 1.92292 0.00000 0.00000 -0.00002 -0.00001 1.92291 R5 1.91769 0.00000 -0.00001 -0.00001 -0.00002 1.91767 A1 1.91487 -0.00071 0.00014 0.00008 0.00022 1.91509 A2 1.86620 -0.00159 0.00028 -0.00006 0.00022 1.86642 A3 1.89243 -0.00073 0.00009 0.00010 0.00019 1.89262 A4 1.91486 -0.00071 0.00014 0.00008 0.00022 1.91508 A5 1.89243 -0.00073 0.00009 0.00010 0.00019 1.89262 A6 1.86619 -0.00159 0.00028 -0.00006 0.00022 1.86641 D1 -1.76278 0.00474 -0.00000 0.00000 0.00000 -1.76278 D2 0.26958 0.00203 0.00045 0.00003 0.00048 0.27006 D3 0.26959 0.00203 0.00045 0.00003 0.00048 0.27008 D4 2.30196 -0.00068 0.00091 0.00006 0.00097 2.30293 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000604 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-3.319378D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4707 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0148 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0148 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.7139 -DE/DX = -0.0007 ! ! A2 A(1,2,5) 106.9255 -DE/DX = -0.0016 ! ! A3 A(3,2,5) 108.4282 -DE/DX = -0.0007 ! ! A4 A(2,3,4) 109.7135 -DE/DX = -0.0007 ! ! A5 A(2,3,6) 108.4283 -DE/DX = -0.0007 ! ! A6 A(4,3,6) 106.9251 -DE/DX = -0.0016 ! ! D1 D(1,2,3,4) -101.0001 -DE/DX = 0.0047 ! ! D2 D(1,2,3,6) 15.4458 -DE/DX = 0.002 ! ! D3 D(5,2,3,4) 15.4465 -DE/DX = 0.002 ! ! D4 D(5,2,3,6) 131.8925 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00298853 RMS(Int)= 0.00290060 Iteration 2 RMS(Cart)= 0.00001367 RMS(Int)= 0.00290057 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00290057 Iteration 1 RMS(Cart)= 0.00123655 RMS(Int)= 0.00120336 Iteration 2 RMS(Cart)= 0.00051279 RMS(Int)= 0.00134167 Iteration 3 RMS(Cart)= 0.00021294 RMS(Int)= 0.00146725 Iteration 4 RMS(Cart)= 0.00008848 RMS(Int)= 0.00152809 Iteration 5 RMS(Cart)= 0.00003677 RMS(Int)= 0.00155465 Iteration 6 RMS(Cart)= 0.00001528 RMS(Int)= 0.00156590 Iteration 7 RMS(Cart)= 0.00000635 RMS(Int)= 0.00157061 Iteration 8 RMS(Cart)= 0.00000264 RMS(Int)= 0.00157257 Iteration 9 RMS(Cart)= 0.00000110 RMS(Int)= 0.00157339 Iteration 10 RMS(Cart)= 0.00000046 RMS(Int)= 0.00157373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.052545 -1.041920 1.058757 2 7 0 0.182974 -0.236807 0.482774 3 7 0 1.532146 0.236807 0.826138 4 1 0 1.463664 1.041916 1.444638 5 1 0 -0.480649 0.493390 0.719859 6 1 0 2.001698 -0.493387 1.351620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017562 0.000000 3 N 2.049512 1.470535 0.000000 4 H 2.605795 2.049508 1.017562 0.000000 5 H 1.629510 1.014787 2.031865 2.146285 0.000000 6 H 2.146292 2.031866 1.014788 1.629506 2.744977 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.7513812 24.4556007 22.6027144 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0133298510 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.96D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000828 -0.001192 -0.003250 Rot= 1.000000 0.000078 0.000000 -0.000308 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899630142 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001772004 0.002279229 0.002920244 2 7 0.001814119 -0.004038172 -0.002538124 3 7 -0.000380221 0.004038098 -0.003096428 4 1 0.000160578 -0.002279090 0.003412115 5 1 -0.000146953 0.000294939 -0.000408805 6 1 0.000324481 -0.000295004 -0.000289003 ------------------------------------------------------------------- Cartesian Forces: Max 0.004038172 RMS 0.002190325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004193236 RMS 0.001444594 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 261 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45097 R2 -0.00005 0.27929 R3 0.00189 0.00450 0.44436 R4 0.00545 -0.00005 0.00189 0.45097 R5 0.00189 0.00449 -0.00117 0.00189 0.44436 A1 -0.00729 0.04304 0.00046 -0.00729 0.00045 A2 0.00275 -0.02728 0.01172 0.00275 0.01172 A3 0.01327 0.07004 0.01404 0.01327 0.01404 A4 -0.00729 0.04305 0.00046 -0.00729 0.00045 A5 0.01327 0.07004 0.01404 0.01328 0.01404 A6 0.00275 -0.02728 0.01172 0.00275 0.01173 D1 -0.01326 -0.05223 -0.00705 -0.01327 -0.00704 D2 -0.00218 -0.00903 -0.00117 -0.00218 -0.00117 D3 -0.00218 -0.00903 -0.00117 -0.00218 -0.00117 D4 0.00891 0.03416 0.00471 0.00891 0.00470 A1 A2 A3 A4 A5 A1 0.16580 A2 -0.01857 0.12550 A3 -0.00966 -0.03788 0.17526 A4 0.00580 -0.01857 -0.00966 0.16580 A5 -0.00966 -0.03788 0.01527 -0.00966 0.17527 A6 -0.01856 -0.03450 -0.03788 -0.01856 -0.03789 D1 -0.00164 -0.01172 -0.02501 -0.00164 -0.02501 D2 0.00031 -0.00529 -0.00106 0.00031 -0.00106 D3 0.00032 -0.00530 -0.00107 0.00032 -0.00107 D4 0.00228 0.00114 0.02288 0.00228 0.02288 A6 D1 D2 D3 D4 A6 0.12549 D1 -0.01172 0.04226 D2 -0.00529 0.00583 0.00343 D3 -0.00529 0.00583 0.00113 0.00343 D4 0.00113 -0.02831 -0.00357 -0.00357 0.02346 ITU= 0 Eigenvalues --- 0.01656 0.05455 0.12617 0.16000 0.16000 Eigenvalues --- 0.18956 0.37453 0.44381 0.44553 0.44553 Eigenvalues --- 0.463621000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.74428370D-05 EMin= 1.65637079D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828989 RMS(Int)= 0.00007837 Iteration 2 RMS(Cart)= 0.00006134 RMS(Int)= 0.00002029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002029 Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92291 0.00026 0.00000 0.00001 0.00001 1.92292 R2 2.77891 0.00057 0.00000 -0.00171 -0.00171 2.77720 R3 1.91767 0.00021 0.00000 -0.00040 -0.00040 1.91727 R4 1.92291 0.00026 0.00000 0.00001 0.00001 1.92292 R5 1.91767 0.00021 0.00000 -0.00040 -0.00040 1.91727 A1 1.91241 -0.00037 0.00000 0.00460 0.00458 1.91699 A2 1.86056 -0.00138 0.00000 0.00895 0.00890 1.86945 A3 1.88987 -0.00050 0.00000 0.00289 0.00287 1.89273 A4 1.91241 -0.00037 0.00000 0.00460 0.00458 1.91699 A5 1.88987 -0.00050 0.00000 0.00289 0.00287 1.89274 A6 1.86055 -0.00138 0.00000 0.00895 0.00890 1.86945 D1 -1.74533 0.00419 0.00000 0.00000 -0.00000 -1.74533 D2 0.27752 0.00207 0.00000 0.01475 0.01476 0.29228 D3 0.27753 0.00207 0.00000 0.01474 0.01476 0.29229 D4 2.30038 -0.00005 0.00000 0.02949 0.02952 2.32990 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.017917 0.001800 NO RMS Displacement 0.008287 0.001200 NO Predicted change in Energy=-1.400932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.055725 -1.043409 1.061886 2 7 0 0.182596 -0.237864 0.487656 3 7 0 1.530145 0.237864 0.830607 4 1 0 1.464962 1.043407 1.448906 5 1 0 -0.482868 0.494879 0.710377 6 1 0 2.008179 -0.494876 1.344353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017566 0.000000 3 N 2.051861 1.469633 0.000000 4 H 2.610953 2.051858 1.017567 0.000000 5 H 1.634729 1.014573 2.032912 2.154147 0.000000 6 H 2.154153 2.032914 1.014574 1.634726 2.754424 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.0290566 24.4690865 22.5813399 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0147081113 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.02D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001498 -0.001425 0.005890 Rot= 1.000000 0.000094 0.000000 -0.000368 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899644289 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001896697 0.002934441 0.003333657 2 7 0.002366845 -0.004313475 -0.003199235 3 7 -0.000549573 0.004313517 -0.003941380 4 1 0.000072334 -0.002934481 0.003834876 5 1 -0.000008630 0.000000919 -0.000016975 6 1 0.000015721 -0.000000920 -0.000010942 ------------------------------------------------------------------- Cartesian Forces: Max 0.004313517 RMS 0.002533456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005120323 RMS 0.001725102 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 261 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.41D-05 DEPred=-1.40D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 8.4853D-01 1.1722D-01 Trust test= 1.01D+00 RLast= 3.91D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45097 R2 0.00006 0.27978 R3 0.00190 0.00461 0.44438 R4 0.00545 0.00007 0.00190 0.45098 R5 0.00190 0.00461 -0.00115 0.00190 0.44437 A1 -0.00732 0.04314 0.00045 -0.00732 0.00044 A2 0.00272 -0.02719 0.01171 0.00273 0.01172 A3 0.01322 0.07004 0.01400 0.01322 0.01401 A4 -0.00732 0.04315 0.00045 -0.00732 0.00045 A5 0.01322 0.07004 0.01400 0.01322 0.01401 A6 0.00272 -0.02720 0.01172 0.00273 0.01172 D1 -0.01326 -0.05261 -0.00708 -0.01327 -0.00708 D2 -0.00219 -0.00911 -0.00118 -0.00219 -0.00118 D3 -0.00219 -0.00911 -0.00118 -0.00219 -0.00118 D4 0.00889 0.03440 0.00472 0.00889 0.00471 A1 A2 A3 A4 A5 A1 0.16571 A2 -0.01865 0.12544 A3 -0.00978 -0.03798 0.17514 A4 0.00571 -0.01865 -0.00978 0.16571 A5 -0.00978 -0.03798 0.01514 -0.00978 0.17515 A6 -0.01864 -0.03457 -0.03798 -0.01864 -0.03799 D1 -0.00153 -0.01163 -0.02481 -0.00153 -0.02481 D2 0.00031 -0.00530 -0.00105 0.00031 -0.00105 D3 0.00032 -0.00530 -0.00106 0.00032 -0.00106 D4 0.00216 0.00103 0.02270 0.00216 0.02270 A6 D1 D2 D3 D4 A6 0.12542 D1 -0.01162 0.04223 D2 -0.00529 0.00586 0.00344 D3 -0.00530 0.00587 0.00114 0.00344 D4 0.00103 -0.02820 -0.00359 -0.00359 0.02332 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01613 0.05360 0.12650 0.16000 0.16000 Eigenvalues --- 0.18962 0.37467 0.44380 0.44553 0.44553 Eigenvalues --- 0.463631000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.61333111D-02 Quartic linear search produced a step of 0.03252. Iteration 1 RMS(Cart)= 0.00030240 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92292 0.00000 0.00000 -0.00002 -0.00002 1.92291 R2 2.77720 -0.00000 -0.00006 -0.00018 -0.00023 2.77697 R3 1.91727 0.00000 -0.00001 -0.00001 -0.00002 1.91724 R4 1.92292 0.00000 0.00000 -0.00002 -0.00002 1.92291 R5 1.91727 0.00000 -0.00001 -0.00001 -0.00002 1.91724 A1 1.91699 -0.00077 0.00015 0.00008 0.00023 1.91722 A2 1.86945 -0.00171 0.00029 -0.00007 0.00022 1.86968 A3 1.89273 -0.00079 0.00009 0.00011 0.00020 1.89293 A4 1.91699 -0.00077 0.00015 0.00008 0.00023 1.91722 A5 1.89274 -0.00079 0.00009 0.00011 0.00020 1.89294 A6 1.86945 -0.00171 0.00029 -0.00007 0.00022 1.86967 D1 -1.74533 0.00512 -0.00000 0.00000 0.00000 -1.74533 D2 0.29228 0.00219 0.00048 0.00003 0.00051 0.29279 D3 0.29229 0.00219 0.00048 0.00003 0.00051 0.29280 D4 2.32990 -0.00074 0.00096 0.00006 0.00102 2.33092 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000639 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-3.672941D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4696 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0146 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0146 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.8355 -DE/DX = -0.0008 ! ! A2 A(1,2,5) 107.1118 -DE/DX = -0.0017 ! ! A3 A(3,2,5) 108.4457 -DE/DX = -0.0008 ! ! A4 A(2,3,4) 109.8352 -DE/DX = -0.0008 ! ! A5 A(2,3,6) 108.4458 -DE/DX = -0.0008 ! ! A6 A(4,3,6) 107.1115 -DE/DX = -0.0017 ! ! D1 D(1,2,3,4) -100.0001 -DE/DX = 0.0051 ! ! D2 D(1,2,3,6) 16.7463 -DE/DX = 0.0022 ! ! D3 D(5,2,3,4) 16.7469 -DE/DX = 0.0022 ! ! D4 D(5,2,3,6) 133.4933 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00298940 RMS(Int)= 0.00289695 Iteration 2 RMS(Cart)= 0.00001368 RMS(Int)= 0.00289692 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00289692 Iteration 1 RMS(Cart)= 0.00123380 RMS(Int)= 0.00119885 Iteration 2 RMS(Cart)= 0.00051038 RMS(Int)= 0.00133654 Iteration 3 RMS(Cart)= 0.00021142 RMS(Int)= 0.00146123 Iteration 4 RMS(Cart)= 0.00008762 RMS(Int)= 0.00152146 Iteration 5 RMS(Cart)= 0.00003633 RMS(Int)= 0.00154769 Iteration 6 RMS(Cart)= 0.00001506 RMS(Int)= 0.00155877 Iteration 7 RMS(Cart)= 0.00000624 RMS(Int)= 0.00156340 Iteration 8 RMS(Cart)= 0.00000259 RMS(Int)= 0.00156532 Iteration 9 RMS(Cart)= 0.00000107 RMS(Int)= 0.00156612 Iteration 10 RMS(Cart)= 0.00000045 RMS(Int)= 0.00156645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.054587 -1.039278 1.066590 2 7 0 0.183644 -0.238867 0.485197 3 7 0 1.530399 0.238867 0.827946 4 1 0 1.461714 1.039276 1.452494 5 1 0 -0.480993 0.494228 0.709166 6 1 0 2.007111 -0.494226 1.342392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017561 0.000000 3 N 2.050070 1.469509 0.000000 4 H 2.601629 2.050067 1.017561 0.000000 5 H 1.631323 1.014560 2.031013 2.150284 0.000000 6 H 2.150290 2.031015 1.014561 1.631320 2.751123 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.8722521 24.4769275 22.6179296 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0260865328 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 2.99D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000821 -0.001214 -0.003224 Rot= 1.000000 0.000080 0.000000 -0.000314 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899789031 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001919191 0.002520082 0.003137004 2 7 0.002007526 -0.004384941 -0.002745549 3 7 -0.000450943 0.004384818 -0.003371128 4 1 0.000186284 -0.002519908 0.003672762 5 1 -0.000146408 0.000287951 -0.000406157 6 1 0.000322731 -0.000288002 -0.000286932 ------------------------------------------------------------------- Cartesian Forces: Max 0.004384941 RMS 0.002379050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004572240 RMS 0.001568447 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 262 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45097 R2 0.00006 0.27978 R3 0.00190 0.00461 0.44438 R4 0.00545 0.00007 0.00190 0.45098 R5 0.00190 0.00461 -0.00115 0.00190 0.44437 A1 -0.00732 0.04314 0.00045 -0.00732 0.00044 A2 0.00272 -0.02719 0.01171 0.00273 0.01172 A3 0.01322 0.07004 0.01400 0.01322 0.01401 A4 -0.00732 0.04315 0.00045 -0.00732 0.00045 A5 0.01322 0.07004 0.01400 0.01322 0.01401 A6 0.00272 -0.02720 0.01172 0.00273 0.01172 D1 -0.01326 -0.05261 -0.00708 -0.01327 -0.00708 D2 -0.00219 -0.00911 -0.00118 -0.00219 -0.00118 D3 -0.00219 -0.00911 -0.00118 -0.00219 -0.00118 D4 0.00889 0.03440 0.00472 0.00889 0.00471 A1 A2 A3 A4 A5 A1 0.16571 A2 -0.01865 0.12544 A3 -0.00978 -0.03798 0.17514 A4 0.00571 -0.01865 -0.00978 0.16571 A5 -0.00978 -0.03798 0.01514 -0.00978 0.17515 A6 -0.01864 -0.03457 -0.03798 -0.01864 -0.03799 D1 -0.00153 -0.01163 -0.02481 -0.00153 -0.02481 D2 0.00031 -0.00530 -0.00105 0.00031 -0.00105 D3 0.00032 -0.00530 -0.00106 0.00032 -0.00106 D4 0.00216 0.00103 0.02270 0.00216 0.02270 A6 D1 D2 D3 D4 A6 0.12542 D1 -0.01162 0.04223 D2 -0.00529 0.00586 0.00344 D3 -0.00530 0.00587 0.00114 0.00344 D4 0.00103 -0.02820 -0.00359 -0.00359 0.02332 ITU= 0 Eigenvalues --- 0.01620 0.05422 0.12634 0.16000 0.16000 Eigenvalues --- 0.18965 0.37471 0.44383 0.44553 0.44553 Eigenvalues --- 0.463651000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.71220143D-05 EMin= 1.62000488D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00833475 RMS(Int)= 0.00007934 Iteration 2 RMS(Cart)= 0.00006226 RMS(Int)= 0.00002069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002069 Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92291 0.00026 0.00000 0.00001 0.00001 1.92292 R2 2.77697 0.00057 0.00000 -0.00178 -0.00178 2.77519 R3 1.91724 0.00021 0.00000 -0.00040 -0.00040 1.91684 R4 1.92291 0.00026 0.00000 0.00001 0.00001 1.92292 R5 1.91724 0.00021 0.00000 -0.00040 -0.00040 1.91684 A1 1.91455 -0.00044 0.00000 0.00462 0.00459 1.91914 A2 1.86385 -0.00150 0.00000 0.00894 0.00889 1.87274 A3 1.89018 -0.00057 0.00000 0.00292 0.00290 1.89308 A4 1.91454 -0.00044 0.00000 0.00462 0.00460 1.91914 A5 1.89018 -0.00057 0.00000 0.00292 0.00290 1.89308 A6 1.86384 -0.00150 0.00000 0.00894 0.00889 1.87273 D1 -1.72788 0.00457 0.00000 0.00000 -0.00000 -1.72788 D2 0.30023 0.00223 0.00000 0.01483 0.01485 0.31508 D3 0.30024 0.00223 0.00000 0.01483 0.01484 0.31508 D4 2.32835 -0.00012 0.00000 0.02966 0.02969 2.35804 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.018051 0.001800 NO RMS Displacement 0.008332 0.001200 NO Predicted change in Energy=-1.387209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.057829 -1.040733 1.069739 2 7 0 0.183262 -0.239876 0.490134 3 7 0 1.528375 0.239876 0.832465 4 1 0 1.463057 1.040731 1.456809 5 1 0 -0.483134 0.495609 0.699613 6 1 0 2.013557 -0.495607 1.335026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017565 0.000000 3 N 2.052389 1.468565 0.000000 4 H 2.606800 2.052386 1.017566 0.000000 5 H 1.636527 1.014348 2.032048 2.158277 0.000000 6 H 2.158281 2.032049 1.014348 1.636526 2.760384 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.1540661 24.4908826 22.5978224 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0280457903 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.05D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001515 -0.001378 0.005956 Rot= 1.000000 0.000091 0.000000 -0.000356 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899803042 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002045254 0.003173096 0.003537744 2 7 0.002560954 -0.004672937 -0.003391080 3 7 -0.000628350 0.004672915 -0.004202733 4 1 0.000105298 -0.003173114 0.004085033 5 1 -0.000009436 0.000000219 -0.000017746 6 1 0.000016789 -0.000000179 -0.000011218 ------------------------------------------------------------------- Cartesian Forces: Max 0.004672937 RMS 0.002721554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005491100 RMS 0.001848337 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 262 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.40D-05 DEPred=-1.39D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 8.4853D-01 1.1785D-01 Trust test= 1.01D+00 RLast= 3.93D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45098 R2 0.00017 0.28025 R3 0.00191 0.00472 0.44440 R4 0.00546 0.00018 0.00191 0.45098 R5 0.00191 0.00472 -0.00113 0.00191 0.44439 A1 -0.00734 0.04323 0.00044 -0.00735 0.00043 A2 0.00270 -0.02711 0.01171 0.00271 0.01171 A3 0.01316 0.07002 0.01396 0.01316 0.01397 A4 -0.00734 0.04324 0.00044 -0.00735 0.00044 A5 0.01316 0.07002 0.01396 0.01317 0.01397 A6 0.00270 -0.02712 0.01171 0.00271 0.01171 D1 -0.01327 -0.05297 -0.00711 -0.01327 -0.00711 D2 -0.00220 -0.00917 -0.00120 -0.00220 -0.00120 D3 -0.00220 -0.00918 -0.00120 -0.00220 -0.00120 D4 0.00887 0.03461 0.00472 0.00887 0.00472 A1 A2 A3 A4 A5 A1 0.16561 A2 -0.01873 0.12538 A3 -0.00991 -0.03808 0.17500 A4 0.00561 -0.01873 -0.00991 0.16561 A5 -0.00991 -0.03809 0.01500 -0.00991 0.17501 A6 -0.01872 -0.03463 -0.03809 -0.01872 -0.03810 D1 -0.00139 -0.01153 -0.02457 -0.00140 -0.02457 D2 0.00031 -0.00530 -0.00103 0.00031 -0.00103 D3 0.00032 -0.00530 -0.00104 0.00032 -0.00104 D4 0.00203 0.00093 0.02250 0.00203 0.02250 A6 D1 D2 D3 D4 A6 0.12536 D1 -0.01152 0.04216 D2 -0.00530 0.00589 0.00345 D3 -0.00530 0.00590 0.00115 0.00345 D4 0.00093 -0.02807 -0.00360 -0.00360 0.02317 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01577 0.05326 0.12667 0.16000 0.16000 Eigenvalues --- 0.18972 0.37480 0.44382 0.44553 0.44553 Eigenvalues --- 0.463651000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13372878D-08 EMin= 1.57717738D-02 Quartic linear search produced a step of 0.03408. Iteration 1 RMS(Cart)= 0.00031936 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92292 0.00000 0.00000 -0.00002 -0.00002 1.92290 R2 2.77519 -0.00000 -0.00006 -0.00019 -0.00025 2.77494 R3 1.91684 0.00000 -0.00001 -0.00001 -0.00003 1.91681 R4 1.92292 0.00000 0.00000 -0.00002 -0.00002 1.92290 R5 1.91684 0.00000 -0.00001 -0.00001 -0.00003 1.91681 A1 1.91914 -0.00083 0.00016 0.00009 0.00024 1.91939 A2 1.87274 -0.00182 0.00030 -0.00007 0.00023 1.87297 A3 1.89308 -0.00085 0.00010 0.00012 0.00021 1.89329 A4 1.91914 -0.00083 0.00016 0.00009 0.00024 1.91938 A5 1.89308 -0.00085 0.00010 0.00012 0.00021 1.89329 A6 1.87273 -0.00182 0.00030 -0.00007 0.00023 1.87296 D1 -1.72788 0.00549 -0.00000 0.00000 0.00000 -1.72788 D2 0.31508 0.00234 0.00051 0.00003 0.00054 0.31561 D3 0.31508 0.00234 0.00051 0.00003 0.00054 0.31562 D4 2.35804 -0.00080 0.00101 0.00006 0.00107 2.35911 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000674 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-4.040729D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4686 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0143 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0143 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.9587 -DE/DX = -0.0008 ! ! A2 A(1,2,5) 107.3 -DE/DX = -0.0018 ! ! A3 A(3,2,5) 108.4655 -DE/DX = -0.0009 ! ! A4 A(2,3,4) 109.9584 -DE/DX = -0.0008 ! ! A5 A(2,3,6) 108.4655 -DE/DX = -0.0009 ! ! A6 A(4,3,6) 107.2998 -DE/DX = -0.0018 ! ! D1 D(1,2,3,4) -99.0001 -DE/DX = 0.0055 ! ! D2 D(1,2,3,6) 18.0526 -DE/DX = 0.0023 ! ! D3 D(5,2,3,4) 18.053 -DE/DX = 0.0023 ! ! D4 D(5,2,3,6) 135.1057 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00299022 RMS(Int)= 0.00289319 Iteration 2 RMS(Cart)= 0.00001369 RMS(Int)= 0.00289316 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00289316 Iteration 1 RMS(Cart)= 0.00123094 RMS(Int)= 0.00119421 Iteration 2 RMS(Cart)= 0.00050789 RMS(Int)= 0.00133127 Iteration 3 RMS(Cart)= 0.00020984 RMS(Int)= 0.00145503 Iteration 4 RMS(Cart)= 0.00008675 RMS(Int)= 0.00151465 Iteration 5 RMS(Cart)= 0.00003587 RMS(Int)= 0.00154054 Iteration 6 RMS(Cart)= 0.00001483 RMS(Int)= 0.00155145 Iteration 7 RMS(Cart)= 0.00000613 RMS(Int)= 0.00155599 Iteration 8 RMS(Cart)= 0.00000254 RMS(Int)= 0.00155788 Iteration 9 RMS(Cart)= 0.00000105 RMS(Int)= 0.00155866 Iteration 10 RMS(Cart)= 0.00000043 RMS(Int)= 0.00155898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.056703 -1.036572 1.074414 2 7 0 0.184317 -0.240895 0.487700 3 7 0 1.528612 0.240895 0.829823 4 1 0 1.459833 1.036570 1.460377 5 1 0 -0.481286 0.494941 0.698397 6 1 0 2.012515 -0.494939 1.333074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017559 0.000000 3 N 2.050602 1.468434 0.000000 4 H 2.597453 2.050599 1.017560 0.000000 5 H 1.633153 1.014334 2.030148 2.154511 0.000000 6 H 2.154515 2.030149 1.014335 1.633151 2.757122 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 140.9973901 24.4988150 22.6345365 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0394713712 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.02D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000814 -0.001235 -0.003197 Rot= 1.000000 0.000081 0.000000 -0.000319 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899958592 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002065603 0.002760641 0.003344420 2 7 0.002201124 -0.004733025 -0.002943747 3 7 -0.000526239 0.004732854 -0.003637807 4 1 0.000215775 -0.002760428 0.003924811 5 1 -0.000145896 0.000280936 -0.000403162 6 1 0.000320840 -0.000280978 -0.000284515 ------------------------------------------------------------------- Cartesian Forces: Max 0.004733025 RMS 0.002565712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004945276 RMS 0.001690469 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 263 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45098 R2 0.00017 0.28025 R3 0.00191 0.00472 0.44440 R4 0.00546 0.00018 0.00191 0.45098 R5 0.00191 0.00472 -0.00113 0.00191 0.44439 A1 -0.00734 0.04323 0.00044 -0.00735 0.00043 A2 0.00270 -0.02711 0.01171 0.00271 0.01171 A3 0.01316 0.07002 0.01396 0.01316 0.01397 A4 -0.00734 0.04324 0.00044 -0.00735 0.00044 A5 0.01316 0.07002 0.01396 0.01317 0.01397 A6 0.00270 -0.02712 0.01171 0.00271 0.01171 D1 -0.01327 -0.05297 -0.00711 -0.01327 -0.00711 D2 -0.00220 -0.00917 -0.00120 -0.00220 -0.00120 D3 -0.00220 -0.00918 -0.00120 -0.00220 -0.00120 D4 0.00887 0.03461 0.00472 0.00887 0.00472 A1 A2 A3 A4 A5 A1 0.16561 A2 -0.01873 0.12538 A3 -0.00991 -0.03808 0.17500 A4 0.00561 -0.01873 -0.00991 0.16561 A5 -0.00991 -0.03809 0.01500 -0.00991 0.17501 A6 -0.01872 -0.03463 -0.03809 -0.01872 -0.03810 D1 -0.00139 -0.01153 -0.02457 -0.00140 -0.02457 D2 0.00031 -0.00530 -0.00103 0.00031 -0.00103 D3 0.00032 -0.00530 -0.00104 0.00032 -0.00104 D4 0.00203 0.00093 0.02250 0.00203 0.02250 A6 D1 D2 D3 D4 A6 0.12536 D1 -0.01152 0.04216 D2 -0.00530 0.00589 0.00345 D3 -0.00530 0.00590 0.00115 0.00345 D4 0.00093 -0.02807 -0.00360 -0.00360 0.02317 ITU= 0 Eigenvalues --- 0.01584 0.05389 0.12651 0.16000 0.16000 Eigenvalues --- 0.18976 0.37484 0.44384 0.44553 0.44553 Eigenvalues --- 0.463671000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.67696910D-05 EMin= 1.58368795D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00837616 RMS(Int)= 0.00008025 Iteration 2 RMS(Cart)= 0.00006313 RMS(Int)= 0.00002108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002108 Iteration 1 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000558 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000622 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92291 0.00026 0.00000 0.00001 0.00001 1.92292 R2 2.77494 0.00057 0.00000 -0.00186 -0.00186 2.77308 R3 1.91681 0.00022 0.00000 -0.00040 -0.00040 1.91642 R4 1.92291 0.00026 0.00000 0.00001 0.00001 1.92292 R5 1.91682 0.00022 0.00000 -0.00040 -0.00040 1.91642 A1 1.91671 -0.00050 0.00000 0.00463 0.00461 1.92132 A2 1.86717 -0.00162 0.00000 0.00893 0.00888 1.87605 A3 1.89053 -0.00063 0.00000 0.00296 0.00293 1.89346 A4 1.91670 -0.00050 0.00000 0.00464 0.00461 1.92132 A5 1.89053 -0.00063 0.00000 0.00296 0.00293 1.89346 A6 1.86717 -0.00162 0.00000 0.00893 0.00888 1.87605 D1 -1.71042 0.00495 0.00000 0.00000 -0.00000 -1.71043 D2 0.32304 0.00238 0.00000 0.01492 0.01493 0.33797 D3 0.32305 0.00238 0.00000 0.01491 0.01493 0.33798 D4 2.35652 -0.00019 0.00000 0.02983 0.02986 2.38637 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.018174 0.001800 NO RMS Displacement 0.008373 0.001200 NO Predicted change in Energy=-1.371904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.060006 -1.037990 1.077579 2 7 0 0.183929 -0.241854 0.492688 3 7 0 1.526568 0.241854 0.834390 4 1 0 1.461222 1.037989 1.464737 5 1 0 -0.483346 0.496210 0.688780 6 1 0 2.018922 -0.496209 1.325612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017563 0.000000 3 N 2.052890 1.467451 0.000000 4 H 2.602636 2.052889 1.017564 0.000000 5 H 1.638338 1.014124 2.031171 2.162633 0.000000 6 H 2.162635 2.031171 1.014124 1.638337 2.766188 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.2833811 24.5131599 22.6156906 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0419907133 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.08D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001531 -0.001330 0.006019 Rot= 1.000000 0.000087 0.000000 -0.000344 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.899972450 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002192540 0.003410664 0.003731970 2 7 0.002754912 -0.005032422 -0.003572802 3 7 -0.000711831 0.005032339 -0.004455115 4 1 0.000141857 -0.003410654 0.004325903 5 1 -0.000010235 -0.000000512 -0.000018497 6 1 0.000017839 0.000000584 -0.000011459 ------------------------------------------------------------------- Cartesian Forces: Max 0.005032422 RMS 0.002906825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005854853 RMS 0.001968937 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 263 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.39D-05 DEPred=-1.37D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 8.4853D-01 1.1842D-01 Trust test= 1.01D+00 RLast= 3.95D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45099 R2 0.00029 0.28069 R3 0.00193 0.00483 0.44442 R4 0.00547 0.00029 0.00193 0.45099 R5 0.00193 0.00483 -0.00111 0.00193 0.44441 A1 -0.00737 0.04331 0.00042 -0.00738 0.00042 A2 0.00269 -0.02704 0.01170 0.00269 0.01171 A3 0.01309 0.06998 0.01392 0.01310 0.01392 A4 -0.00737 0.04331 0.00043 -0.00737 0.00042 A5 0.01310 0.06997 0.01392 0.01310 0.01392 A6 0.00269 -0.02704 0.01171 0.00269 0.01171 D1 -0.01327 -0.05329 -0.00714 -0.01327 -0.00714 D2 -0.00221 -0.00924 -0.00121 -0.00221 -0.00121 D3 -0.00221 -0.00924 -0.00121 -0.00221 -0.00121 D4 0.00885 0.03481 0.00472 0.00885 0.00472 A1 A2 A3 A4 A5 A1 0.16550 A2 -0.01880 0.12532 A3 -0.01005 -0.03819 0.17484 A4 0.00550 -0.01880 -0.01005 0.16550 A5 -0.01006 -0.03820 0.01484 -0.01006 0.17485 A6 -0.01880 -0.03469 -0.03820 -0.01880 -0.03821 D1 -0.00125 -0.01143 -0.02430 -0.00125 -0.02430 D2 0.00032 -0.00530 -0.00101 0.00032 -0.00101 D3 0.00032 -0.00530 -0.00101 0.00033 -0.00101 D4 0.00189 0.00083 0.02228 0.00189 0.02228 A6 D1 D2 D3 D4 A6 0.12531 D1 -0.01142 0.04205 D2 -0.00529 0.00591 0.00345 D3 -0.00530 0.00592 0.00115 0.00345 D4 0.00083 -0.02792 -0.00360 -0.00361 0.02301 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01541 0.05292 0.12685 0.16000 0.16000 Eigenvalues --- 0.18984 0.37487 0.44382 0.44553 0.44553 Eigenvalues --- 0.463671000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27936081D-08 EMin= 1.54113624D-02 Quartic linear search produced a step of 0.03567. Iteration 1 RMS(Cart)= 0.00033660 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000080 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92292 0.00000 0.00000 -0.00002 -0.00002 1.92290 R2 2.77308 -0.00000 -0.00007 -0.00019 -0.00026 2.77282 R3 1.91642 0.00000 -0.00001 -0.00001 -0.00003 1.91639 R4 1.92292 0.00000 0.00000 -0.00002 -0.00002 1.92290 R5 1.91642 0.00000 -0.00001 -0.00001 -0.00003 1.91639 A1 1.92132 -0.00088 0.00016 0.00010 0.00026 1.92158 A2 1.87605 -0.00193 0.00032 -0.00008 0.00024 1.87629 A3 1.89346 -0.00091 0.00010 0.00012 0.00023 1.89369 A4 1.92132 -0.00088 0.00016 0.00010 0.00026 1.92157 A5 1.89346 -0.00091 0.00010 0.00012 0.00023 1.89369 A6 1.87605 -0.00193 0.00032 -0.00008 0.00024 1.87628 D1 -1.71043 0.00585 -0.00000 0.00000 0.00000 -1.71042 D2 0.33797 0.00250 0.00053 0.00003 0.00056 0.33853 D3 0.33798 0.00250 0.00053 0.00003 0.00056 0.33854 D4 2.38637 -0.00086 0.00106 0.00006 0.00113 2.38750 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000709 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-4.420984D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4675 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0141 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0141 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.0834 -DE/DX = -0.0009 ! ! A2 A(1,2,5) 107.4898 -DE/DX = -0.0019 ! ! A3 A(3,2,5) 108.4875 -DE/DX = -0.0009 ! ! A4 A(2,3,4) 110.0833 -DE/DX = -0.0009 ! ! A5 A(2,3,6) 108.4875 -DE/DX = -0.0009 ! ! A6 A(4,3,6) 107.4896 -DE/DX = -0.0019 ! ! D1 D(1,2,3,4) -98.0001 -DE/DX = 0.0059 ! ! D2 D(1,2,3,6) 19.3643 -DE/DX = 0.0025 ! ! D3 D(5,2,3,4) 19.3646 -DE/DX = 0.0025 ! ! D4 D(5,2,3,6) 136.729 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00299099 RMS(Int)= 0.00288931 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00288928 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00288928 Iteration 1 RMS(Cart)= 0.00122797 RMS(Int)= 0.00118944 Iteration 2 RMS(Cart)= 0.00050532 RMS(Int)= 0.00132585 Iteration 3 RMS(Cart)= 0.00020823 RMS(Int)= 0.00144867 Iteration 4 RMS(Cart)= 0.00008585 RMS(Int)= 0.00150766 Iteration 5 RMS(Cart)= 0.00003541 RMS(Int)= 0.00153321 Iteration 6 RMS(Cart)= 0.00001460 RMS(Int)= 0.00154394 Iteration 7 RMS(Cart)= 0.00000602 RMS(Int)= 0.00154840 Iteration 8 RMS(Cart)= 0.00000248 RMS(Int)= 0.00155024 Iteration 9 RMS(Cart)= 0.00000102 RMS(Int)= 0.00155100 Iteration 10 RMS(Cart)= 0.00000042 RMS(Int)= 0.00155132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.058894 -1.033799 1.082226 2 7 0 0.184991 -0.242888 0.490279 3 7 0 1.526787 0.242888 0.831767 4 1 0 1.458024 1.033798 1.468286 5 1 0 -0.481526 0.495524 0.687559 6 1 0 2.017907 -0.495523 1.323669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017556 0.000000 3 N 2.051108 1.467313 0.000000 4 H 2.593268 2.051106 1.017557 0.000000 5 H 1.634995 1.014109 2.029271 2.158964 0.000000 6 H 2.158966 2.029272 1.014110 1.634994 2.762965 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.1268324 24.5211853 22.6525257 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0534622897 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.05D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000807 -0.001256 -0.003170 Rot= 1.000000 0.000083 0.000000 -0.000324 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900138551 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002210774 0.003000109 0.003541880 2 7 0.002394314 -0.005081312 -0.003132136 3 7 -0.000605866 0.005081098 -0.003895669 4 1 0.000248931 -0.002999855 0.004167510 5 1 -0.000145417 0.000273909 -0.000399822 6 1 0.000318812 -0.000273950 -0.000281762 ------------------------------------------------------------------- Cartesian Forces: Max 0.005081312 RMS 0.002749728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005311287 RMS 0.001810208 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 264 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45099 R2 0.00029 0.28069 R3 0.00193 0.00483 0.44442 R4 0.00547 0.00029 0.00193 0.45099 R5 0.00193 0.00483 -0.00111 0.00193 0.44441 A1 -0.00737 0.04331 0.00042 -0.00738 0.00042 A2 0.00269 -0.02704 0.01170 0.00269 0.01171 A3 0.01309 0.06998 0.01392 0.01310 0.01392 A4 -0.00737 0.04331 0.00043 -0.00737 0.00042 A5 0.01310 0.06997 0.01392 0.01310 0.01392 A6 0.00269 -0.02704 0.01171 0.00269 0.01171 D1 -0.01327 -0.05329 -0.00714 -0.01327 -0.00714 D2 -0.00221 -0.00924 -0.00121 -0.00221 -0.00121 D3 -0.00221 -0.00924 -0.00121 -0.00221 -0.00121 D4 0.00885 0.03481 0.00472 0.00885 0.00472 A1 A2 A3 A4 A5 A1 0.16550 A2 -0.01880 0.12532 A3 -0.01005 -0.03819 0.17484 A4 0.00550 -0.01880 -0.01005 0.16550 A5 -0.01006 -0.03820 0.01484 -0.01006 0.17485 A6 -0.01880 -0.03469 -0.03820 -0.01880 -0.03821 D1 -0.00125 -0.01143 -0.02430 -0.00125 -0.02430 D2 0.00032 -0.00530 -0.00101 0.00032 -0.00101 D3 0.00032 -0.00530 -0.00101 0.00033 -0.00101 D4 0.00189 0.00083 0.02228 0.00189 0.02228 A6 D1 D2 D3 D4 A6 0.12531 D1 -0.01142 0.04205 D2 -0.00529 0.00591 0.00345 D3 -0.00530 0.00592 0.00115 0.00345 D4 0.00083 -0.02792 -0.00360 -0.00361 0.02301 ITU= 0 Eigenvalues --- 0.01547 0.05354 0.12670 0.16000 0.16000 Eigenvalues --- 0.18987 0.37492 0.44385 0.44553 0.44553 Eigenvalues --- 0.463691000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.63858547D-05 EMin= 1.54747750D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00841376 RMS(Int)= 0.00008109 Iteration 2 RMS(Cart)= 0.00006395 RMS(Int)= 0.00002147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002147 Iteration 1 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000630 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92290 0.00026 0.00000 0.00001 0.00001 1.92291 R2 2.77282 0.00056 0.00000 -0.00193 -0.00193 2.77089 R3 1.91639 0.00022 0.00000 -0.00039 -0.00039 1.91599 R4 1.92290 0.00026 0.00000 0.00001 0.00001 1.92291 R5 1.91639 0.00022 0.00000 -0.00039 -0.00039 1.91600 A1 1.91890 -0.00056 0.00000 0.00465 0.00462 1.92352 A2 1.87053 -0.00173 0.00000 0.00891 0.00886 1.87938 A3 1.89092 -0.00069 0.00000 0.00299 0.00297 1.89389 A4 1.91889 -0.00056 0.00000 0.00465 0.00463 1.92352 A5 1.89092 -0.00069 0.00000 0.00299 0.00297 1.89389 A6 1.87052 -0.00173 0.00000 0.00891 0.00886 1.87938 D1 -1.69297 0.00531 0.00000 0.00000 -0.00000 -1.69297 D2 0.34595 0.00252 0.00000 0.01499 0.01500 0.36095 D3 0.34596 0.00252 0.00000 0.01499 0.01500 0.36096 D4 2.38488 -0.00026 0.00000 0.02998 0.03001 2.41488 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.018285 0.001800 NO RMS Displacement 0.008411 0.001200 NO Predicted change in Energy=-1.355001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.062259 -1.035180 1.085404 2 7 0 0.184597 -0.243797 0.495316 3 7 0 1.524725 0.243797 0.836380 4 1 0 1.459461 1.035179 1.472687 5 1 0 -0.483504 0.496679 0.677883 6 1 0 2.024269 -0.496679 1.316116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017561 0.000000 3 N 2.053366 1.466292 0.000000 4 H 2.598462 2.053366 1.017562 0.000000 5 H 1.640156 1.013901 2.030284 2.167212 0.000000 6 H 2.167213 2.030284 1.013901 1.640156 2.771827 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.4170224 24.5358352 22.6349304 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0565176972 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.12D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001546 -0.001280 0.006078 Rot= 1.000000 0.000084 0.000000 -0.000331 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900152241 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002338066 0.003646332 0.003915748 2 7 0.002948099 -0.005390738 -0.003743858 3 7 -0.000799734 0.005390608 -0.004697762 4 1 0.000181859 -0.003646288 0.004556749 5 1 -0.000011023 -0.000001277 -0.000019216 6 1 0.000018865 0.000001363 -0.000011662 ------------------------------------------------------------------- Cartesian Forces: Max 0.005390738 RMS 0.003088724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006210515 RMS 0.002086542 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 264 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.37D-05 DEPred=-1.36D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 8.4853D-01 1.1894D-01 Trust test= 1.01D+00 RLast= 3.96D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45101 R2 0.00040 0.28112 R3 0.00195 0.00494 0.44443 R4 0.00548 0.00041 0.00194 0.45101 R5 0.00195 0.00493 -0.00109 0.00194 0.44443 A1 -0.00740 0.04337 0.00041 -0.00740 0.00041 A2 0.00268 -0.02696 0.01170 0.00268 0.01170 A3 0.01302 0.06991 0.01386 0.01302 0.01386 A4 -0.00740 0.04337 0.00041 -0.00740 0.00041 A5 0.01302 0.06990 0.01386 0.01303 0.01386 A6 0.00268 -0.02697 0.01170 0.00268 0.01171 D1 -0.01327 -0.05359 -0.00716 -0.01328 -0.00716 D2 -0.00222 -0.00929 -0.00122 -0.00222 -0.00122 D3 -0.00222 -0.00930 -0.00122 -0.00222 -0.00122 D4 0.00884 0.03500 0.00473 0.00884 0.00472 A1 A2 A3 A4 A5 A1 0.16539 A2 -0.01888 0.12527 A3 -0.01021 -0.03831 0.17466 A4 0.00539 -0.01888 -0.01021 0.16540 A5 -0.01022 -0.03832 0.01467 -0.01022 0.17467 A6 -0.01887 -0.03473 -0.03832 -0.01887 -0.03833 D1 -0.00108 -0.01133 -0.02399 -0.00108 -0.02399 D2 0.00033 -0.00529 -0.00098 0.00033 -0.00097 D3 0.00033 -0.00529 -0.00098 0.00033 -0.00098 D4 0.00174 0.00074 0.02203 0.00175 0.02203 A6 D1 D2 D3 D4 A6 0.12526 D1 -0.01133 0.04189 D2 -0.00529 0.00592 0.00346 D3 -0.00529 0.00593 0.00116 0.00346 D4 0.00074 -0.02775 -0.00360 -0.00361 0.02284 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01505 0.05256 0.12704 0.16000 0.16000 Eigenvalues --- 0.18997 0.37489 0.44383 0.44553 0.44553 Eigenvalues --- 0.463701000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.43225802D-08 EMin= 1.50527484D-02 Quartic linear search produced a step of 0.03728. Iteration 1 RMS(Cart)= 0.00035398 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92291 0.00000 0.00000 -0.00002 -0.00002 1.92289 R2 2.77089 -0.00000 -0.00007 -0.00020 -0.00027 2.77062 R3 1.91599 0.00000 -0.00001 -0.00001 -0.00003 1.91597 R4 1.92291 0.00000 0.00000 -0.00002 -0.00002 1.92289 R5 1.91600 0.00000 -0.00001 -0.00001 -0.00003 1.91597 A1 1.92352 -0.00094 0.00017 0.00010 0.00027 1.92379 A2 1.87938 -0.00204 0.00033 -0.00009 0.00024 1.87963 A3 1.89389 -0.00097 0.00011 0.00013 0.00024 1.89413 A4 1.92352 -0.00094 0.00017 0.00010 0.00027 1.92379 A5 1.89389 -0.00097 0.00011 0.00013 0.00024 1.89413 A6 1.87938 -0.00204 0.00033 -0.00009 0.00024 1.87962 D1 -1.69297 0.00621 -0.00000 0.00000 0.00000 -1.69297 D2 0.36095 0.00264 0.00056 0.00003 0.00059 0.36154 D3 0.36096 0.00264 0.00056 0.00003 0.00059 0.36155 D4 2.41488 -0.00093 0.00112 0.00006 0.00118 2.41606 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000745 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-4.810829D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4663 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0139 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0139 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.2096 -DE/DX = -0.0009 ! ! A2 A(1,2,5) 107.6808 -DE/DX = -0.002 ! ! A3 A(3,2,5) 108.5119 -DE/DX = -0.001 ! ! A4 A(2,3,4) 110.2095 -DE/DX = -0.0009 ! ! A5 A(2,3,6) 108.5119 -DE/DX = -0.001 ! ! A6 A(4,3,6) 107.6807 -DE/DX = -0.002 ! ! D1 D(1,2,3,4) -97.0001 -DE/DX = 0.0062 ! ! D2 D(1,2,3,6) 20.6811 -DE/DX = 0.0026 ! ! D3 D(5,2,3,4) 20.6813 -DE/DX = 0.0026 ! ! D4 D(5,2,3,6) 138.3625 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00299169 RMS(Int)= 0.00288532 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00288529 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00288529 Iteration 1 RMS(Cart)= 0.00122488 RMS(Int)= 0.00118455 Iteration 2 RMS(Cart)= 0.00050267 RMS(Int)= 0.00132030 Iteration 3 RMS(Cart)= 0.00020657 RMS(Int)= 0.00144215 Iteration 4 RMS(Cart)= 0.00008494 RMS(Int)= 0.00150050 Iteration 5 RMS(Cart)= 0.00003493 RMS(Int)= 0.00152569 Iteration 6 RMS(Cart)= 0.00001437 RMS(Int)= 0.00153624 Iteration 7 RMS(Cart)= 0.00000591 RMS(Int)= 0.00154062 Iteration 8 RMS(Cart)= 0.00000243 RMS(Int)= 0.00154242 Iteration 9 RMS(Cart)= 0.00000100 RMS(Int)= 0.00154316 Iteration 10 RMS(Cart)= 0.00000041 RMS(Int)= 0.00154347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.061160 -1.030960 1.090021 2 7 0 0.185666 -0.244846 0.492931 3 7 0 1.524926 0.244846 0.833775 4 1 0 1.456289 1.030959 1.476217 5 1 0 -0.481711 0.495976 0.676658 6 1 0 2.023280 -0.495975 1.314183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017553 0.000000 3 N 2.051588 1.466148 0.000000 4 H 2.589075 2.051588 1.017554 0.000000 5 H 1.636846 1.013886 2.028384 2.163642 0.000000 6 H 2.163643 2.028385 1.013886 1.636845 2.768643 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.2605965 24.5439538 22.6718832 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0680337105 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.09D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000800 -0.001276 -0.003143 Rot= 1.000000 0.000084 0.000000 -0.000330 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900328603 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002354218 0.003237660 0.003728795 2 7 0.002586467 -0.005428636 -0.003310159 3 7 -0.000689535 0.005428389 -0.004143927 4 1 0.000285602 -0.003237368 0.004400120 5 1 -0.000144969 0.000266887 -0.000396141 6 1 0.000316653 -0.000266932 -0.000278688 ------------------------------------------------------------------- Cartesian Forces: Max 0.005428636 RMS 0.002930513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005669202 RMS 0.001927234 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 265 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45101 R2 0.00040 0.28112 R3 0.00195 0.00494 0.44443 R4 0.00548 0.00041 0.00194 0.45101 R5 0.00195 0.00493 -0.00109 0.00194 0.44443 A1 -0.00740 0.04337 0.00041 -0.00740 0.00041 A2 0.00268 -0.02696 0.01170 0.00268 0.01170 A3 0.01302 0.06991 0.01386 0.01302 0.01386 A4 -0.00740 0.04337 0.00041 -0.00740 0.00041 A5 0.01302 0.06990 0.01386 0.01303 0.01386 A6 0.00268 -0.02697 0.01170 0.00268 0.01171 D1 -0.01327 -0.05359 -0.00716 -0.01328 -0.00716 D2 -0.00222 -0.00929 -0.00122 -0.00222 -0.00122 D3 -0.00222 -0.00930 -0.00122 -0.00222 -0.00122 D4 0.00884 0.03500 0.00473 0.00884 0.00472 A1 A2 A3 A4 A5 A1 0.16539 A2 -0.01888 0.12527 A3 -0.01021 -0.03831 0.17466 A4 0.00539 -0.01888 -0.01021 0.16540 A5 -0.01022 -0.03832 0.01467 -0.01022 0.17467 A6 -0.01887 -0.03473 -0.03832 -0.01887 -0.03833 D1 -0.00108 -0.01133 -0.02399 -0.00108 -0.02399 D2 0.00033 -0.00529 -0.00098 0.00033 -0.00097 D3 0.00033 -0.00529 -0.00098 0.00033 -0.00098 D4 0.00174 0.00074 0.02203 0.00175 0.02203 A6 D1 D2 D3 D4 A6 0.12526 D1 -0.01133 0.04189 D2 -0.00529 0.00592 0.00346 D3 -0.00529 0.00593 0.00116 0.00346 D4 0.00074 -0.02775 -0.00360 -0.00361 0.02284 ITU= 0 Eigenvalues --- 0.01511 0.05319 0.12689 0.16000 0.16000 Eigenvalues --- 0.19000 0.37494 0.44385 0.44553 0.44553 Eigenvalues --- 0.463721000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.59704479D-05 EMin= 1.51144082D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00844712 RMS(Int)= 0.00008184 Iteration 2 RMS(Cart)= 0.00006471 RMS(Int)= 0.00002184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002184 Iteration 1 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000571 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92290 0.00026 0.00000 0.00001 0.00001 1.92290 R2 2.77062 0.00056 0.00000 -0.00200 -0.00200 2.76862 R3 1.91597 0.00022 0.00000 -0.00039 -0.00039 1.91558 R4 1.92290 0.00026 0.00000 0.00001 0.00001 1.92291 R5 1.91597 0.00022 0.00000 -0.00039 -0.00039 1.91558 A1 1.92111 -0.00062 0.00000 0.00466 0.00464 1.92575 A2 1.87390 -0.00184 0.00000 0.00888 0.00883 1.88273 A3 1.89136 -0.00075 0.00000 0.00303 0.00300 1.89436 A4 1.92111 -0.00062 0.00000 0.00466 0.00464 1.92575 A5 1.89136 -0.00075 0.00000 0.00303 0.00300 1.89436 A6 1.87390 -0.00184 0.00000 0.00888 0.00883 1.88273 D1 -1.67552 0.00567 0.00000 0.00000 -0.00000 -1.67552 D2 0.36895 0.00267 0.00000 0.01506 0.01507 0.38401 D3 0.36895 0.00267 0.00000 0.01505 0.01507 0.38402 D4 2.41341 -0.00033 0.00000 0.03011 0.03014 2.44355 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.018383 0.001800 NO RMS Displacement 0.008444 0.001200 NO Predicted change in Energy=-1.336482D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.064588 -1.032301 1.093211 2 7 0 0.185264 -0.245703 0.498013 3 7 0 1.522848 0.245703 0.838431 4 1 0 1.457775 1.032301 1.480657 5 1 0 -0.483605 0.497013 0.666930 6 1 0 2.029594 -0.497012 1.306544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017557 0.000000 3 N 2.053816 1.465092 0.000000 4 H 2.594279 2.053818 1.017558 0.000000 5 H 1.641977 1.013680 2.029390 2.172013 0.000000 6 H 2.172013 2.029391 1.013680 1.641977 2.777293 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.5549874 24.5588182 22.6555229 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0715978901 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.15D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001561 -0.001229 0.006134 Rot= 1.000000 0.000081 0.000000 -0.000318 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900342108 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002481322 0.003879261 0.004088519 2 7 0.003139860 -0.005746643 -0.003903733 3 7 -0.000891732 0.005746485 -0.004929918 4 1 0.000225126 -0.003879178 0.004776848 5 1 -0.000011793 -0.000002077 -0.000019892 6 1 0.000019861 0.000002152 -0.000011825 ------------------------------------------------------------------- Cartesian Forces: Max 0.005746643 RMS 0.003266691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006557000 RMS 0.002200790 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 265 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.35D-05 DEPred=-1.34D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 8.4853D-01 1.1939D-01 Trust test= 1.01D+00 RLast= 3.98D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45103 R2 0.00052 0.28153 R3 0.00197 0.00504 0.44445 R4 0.00550 0.00052 0.00196 0.45103 R5 0.00197 0.00504 -0.00107 0.00196 0.44445 A1 -0.00742 0.04342 0.00039 -0.00743 0.00039 A2 0.00267 -0.02689 0.01170 0.00268 0.01170 A3 0.01294 0.06981 0.01379 0.01294 0.01380 A4 -0.00742 0.04342 0.00039 -0.00743 0.00039 A5 0.01294 0.06980 0.01379 0.01294 0.01380 A6 0.00267 -0.02689 0.01170 0.00268 0.01171 D1 -0.01328 -0.05385 -0.00717 -0.01328 -0.00717 D2 -0.00222 -0.00934 -0.00122 -0.00223 -0.00123 D3 -0.00223 -0.00935 -0.00122 -0.00223 -0.00122 D4 0.00883 0.03516 0.00472 0.00883 0.00472 A1 A2 A3 A4 A5 A1 0.16528 A2 -0.01895 0.12523 A3 -0.01039 -0.03844 0.17447 A4 0.00528 -0.01895 -0.01039 0.16528 A5 -0.01039 -0.03845 0.01447 -0.01040 0.17447 A6 -0.01894 -0.03477 -0.03845 -0.01894 -0.03845 D1 -0.00090 -0.01124 -0.02364 -0.00090 -0.02363 D2 0.00034 -0.00529 -0.00094 0.00034 -0.00094 D3 0.00035 -0.00529 -0.00094 0.00035 -0.00094 D4 0.00159 0.00066 0.02176 0.00159 0.02176 A6 D1 D2 D3 D4 A6 0.12522 D1 -0.01123 0.04169 D2 -0.00529 0.00592 0.00346 D3 -0.00529 0.00592 0.00116 0.00346 D4 0.00066 -0.02755 -0.00360 -0.00360 0.02266 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01470 0.05219 0.12723 0.16000 0.16000 Eigenvalues --- 0.19011 0.37485 0.44383 0.44553 0.44553 Eigenvalues --- 0.463731000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.59112911D-08 EMin= 1.46967241D-02 Quartic linear search produced a step of 0.03889. Iteration 1 RMS(Cart)= 0.00037137 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000091 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92290 0.00000 0.00000 -0.00002 -0.00002 1.92288 R2 2.76862 -0.00000 -0.00008 -0.00021 -0.00029 2.76834 R3 1.91558 0.00000 -0.00002 -0.00001 -0.00003 1.91555 R4 1.92291 0.00000 0.00000 -0.00002 -0.00002 1.92288 R5 1.91558 0.00000 -0.00002 -0.00001 -0.00003 1.91555 A1 1.92575 -0.00099 0.00018 0.00011 0.00029 1.92603 A2 1.88273 -0.00214 0.00034 -0.00009 0.00025 1.88298 A3 1.89436 -0.00102 0.00012 0.00014 0.00026 1.89461 A4 1.92575 -0.00099 0.00018 0.00011 0.00029 1.92603 A5 1.89436 -0.00102 0.00012 0.00014 0.00026 1.89461 A6 1.88273 -0.00214 0.00034 -0.00009 0.00025 1.88298 D1 -1.67552 0.00656 -0.00000 0.00000 0.00000 -1.67552 D2 0.38401 0.00278 0.00059 0.00003 0.00062 0.38463 D3 0.38402 0.00278 0.00059 0.00003 0.00062 0.38464 D4 2.44355 -0.00099 0.00117 0.00007 0.00124 2.44479 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000780 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-5.206432D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4651 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0137 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0137 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.3371 -DE/DX = -0.001 ! ! A2 A(1,2,5) 107.8726 -DE/DX = -0.0021 ! ! A3 A(3,2,5) 108.5387 -DE/DX = -0.001 ! ! A4 A(2,3,4) 110.3371 -DE/DX = -0.001 ! ! A5 A(2,3,6) 108.5387 -DE/DX = -0.001 ! ! A6 A(4,3,6) 107.8724 -DE/DX = -0.0021 ! ! D1 D(1,2,3,4) -96.0001 -DE/DX = 0.0066 ! ! D2 D(1,2,3,6) 22.0024 -DE/DX = 0.0028 ! ! D3 D(5,2,3,4) 22.0025 -DE/DX = 0.0028 ! ! D4 D(5,2,3,6) 140.0051 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00299233 RMS(Int)= 0.00288123 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00288120 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00288120 Iteration 1 RMS(Cart)= 0.00122168 RMS(Int)= 0.00117954 Iteration 2 RMS(Cart)= 0.00049995 RMS(Int)= 0.00131460 Iteration 3 RMS(Cart)= 0.00020488 RMS(Int)= 0.00143547 Iteration 4 RMS(Cart)= 0.00008401 RMS(Int)= 0.00149317 Iteration 5 RMS(Cart)= 0.00003445 RMS(Int)= 0.00151800 Iteration 6 RMS(Cart)= 0.00001413 RMS(Int)= 0.00152838 Iteration 7 RMS(Cart)= 0.00000580 RMS(Int)= 0.00153266 Iteration 8 RMS(Cart)= 0.00000238 RMS(Int)= 0.00153443 Iteration 9 RMS(Cart)= 0.00000098 RMS(Int)= 0.00153515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.063503 -1.028053 1.097798 2 7 0 0.186339 -0.246768 0.495655 3 7 0 1.523032 0.246768 0.835845 4 1 0 1.454630 1.028052 1.484168 5 1 0 -0.481840 0.496291 0.665701 6 1 0 2.028631 -0.496290 1.304620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017548 0.000000 3 N 2.052043 1.464942 0.000000 4 H 2.584875 2.052044 1.017549 0.000000 5 H 1.638700 1.013664 2.027491 2.168541 0.000000 6 H 2.168542 2.027492 1.013664 1.638699 2.774148 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.3986893 24.5670290 22.6925867 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0831555032 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.12D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000793 -0.001296 -0.003114 Rot= 1.000000 0.000085 -0.000000 -0.000335 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900528397 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002495427 0.003472480 0.003904615 2 7 0.002776945 -0.005773784 -0.003477319 3 7 -0.000776925 0.005773511 -0.004381846 4 1 0.000325605 -0.003472154 0.004621928 5 1 -0.000144539 0.000259867 -0.000392093 6 1 0.000314340 -0.000259920 -0.000275285 ------------------------------------------------------------------- Cartesian Forces: Max 0.005773784 RMS 0.003107492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006017968 RMS 0.002041139 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 266 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45103 R2 0.00052 0.28153 R3 0.00197 0.00504 0.44445 R4 0.00550 0.00052 0.00196 0.45103 R5 0.00197 0.00504 -0.00107 0.00196 0.44445 A1 -0.00742 0.04342 0.00039 -0.00743 0.00039 A2 0.00267 -0.02689 0.01170 0.00268 0.01170 A3 0.01294 0.06981 0.01379 0.01294 0.01380 A4 -0.00742 0.04342 0.00039 -0.00743 0.00039 A5 0.01294 0.06980 0.01379 0.01294 0.01380 A6 0.00267 -0.02689 0.01170 0.00268 0.01171 D1 -0.01328 -0.05385 -0.00717 -0.01328 -0.00717 D2 -0.00222 -0.00934 -0.00122 -0.00223 -0.00123 D3 -0.00223 -0.00935 -0.00122 -0.00223 -0.00122 D4 0.00883 0.03516 0.00472 0.00883 0.00472 A1 A2 A3 A4 A5 A1 0.16528 A2 -0.01895 0.12523 A3 -0.01039 -0.03844 0.17447 A4 0.00528 -0.01895 -0.01039 0.16528 A5 -0.01039 -0.03845 0.01447 -0.01040 0.17447 A6 -0.01894 -0.03477 -0.03845 -0.01894 -0.03845 D1 -0.00090 -0.01124 -0.02364 -0.00090 -0.02363 D2 0.00034 -0.00529 -0.00094 0.00034 -0.00094 D3 0.00035 -0.00529 -0.00094 0.00035 -0.00094 D4 0.00159 0.00066 0.02176 0.00159 0.02176 A6 D1 D2 D3 D4 A6 0.12522 D1 -0.01123 0.04169 D2 -0.00529 0.00592 0.00346 D3 -0.00529 0.00592 0.00116 0.00346 D4 0.00066 -0.02755 -0.00360 -0.00360 0.02266 ITU= 0 Eigenvalues --- 0.01476 0.05283 0.12708 0.16000 0.16000 Eigenvalues --- 0.19014 0.37490 0.44385 0.44553 0.44553 Eigenvalues --- 0.463751000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.55193866D-05 EMin= 1.47565689D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00847503 RMS(Int)= 0.00008249 Iteration 2 RMS(Cart)= 0.00006539 RMS(Int)= 0.00002220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002220 Iteration 1 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000600 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000729 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92289 0.00026 0.00000 0.00001 0.00001 1.92289 R2 2.76834 0.00055 0.00000 -0.00206 -0.00206 2.76628 R3 1.91555 0.00022 0.00000 -0.00038 -0.00038 1.91516 R4 1.92289 0.00026 0.00000 0.00001 0.00001 1.92290 R5 1.91555 0.00022 0.00000 -0.00039 -0.00039 1.91516 A1 1.92335 -0.00068 0.00000 0.00467 0.00464 1.92799 A2 1.87729 -0.00194 0.00000 0.00884 0.00879 1.88608 A3 1.89183 -0.00081 0.00000 0.00306 0.00304 1.89487 A4 1.92335 -0.00068 0.00000 0.00467 0.00464 1.92799 A5 1.89183 -0.00081 0.00000 0.00306 0.00304 1.89487 A6 1.87729 -0.00194 0.00000 0.00884 0.00879 1.88608 D1 -1.65807 0.00602 0.00000 0.00000 0.00000 -1.65806 D2 0.39202 0.00281 0.00000 0.01511 0.01513 0.40715 D3 0.39202 0.00281 0.00000 0.01511 0.01513 0.40715 D4 2.44211 -0.00040 0.00000 0.03022 0.03025 2.47236 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.018465 0.001800 NO RMS Displacement 0.008471 0.001200 NO Predicted change in Energy=-1.319311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.066992 -1.029352 1.100995 2 7 0 0.185930 -0.247572 0.500777 3 7 0 1.520942 0.247572 0.840540 4 1 0 1.456166 1.029352 1.488643 5 1 0 -0.483647 0.497207 0.655929 6 1 0 2.034890 -0.497207 1.296901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017552 0.000000 3 N 2.054242 1.463853 0.000000 4 H 2.590086 2.054244 1.017553 0.000000 5 H 1.643797 1.013460 2.028492 2.177032 0.000000 6 H 2.177031 2.028493 1.013461 1.643797 2.782576 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.6972042 24.5820119 22.6774479 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0871989240 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001573 -0.001176 0.006184 Rot= 1.000000 0.000077 0.000000 -0.000304 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900541729 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002621773 0.004108503 0.004249705 2 7 0.003329438 -0.006098817 -0.004051862 3 7 -0.000987429 0.006098650 -0.005150726 4 1 0.000271463 -0.004108376 0.004985445 5 1 -0.000012561 -0.000002870 -0.000020573 6 1 0.000020862 0.000002911 -0.000011989 ------------------------------------------------------------------- Cartesian Forces: Max 0.006098817 RMS 0.003440111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006893083 RMS 0.002311276 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 266 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.33D-05 DEPred=-1.32D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-02 DXNew= 8.4853D-01 1.1975D-01 Trust test= 1.01D+00 RLast= 3.99D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45105 R2 0.00063 0.28191 R3 0.00199 0.00514 0.44447 R4 0.00553 0.00064 0.00199 0.45105 R5 0.00199 0.00514 -0.00105 0.00199 0.44447 A1 -0.00745 0.04345 0.00037 -0.00745 0.00037 A2 0.00267 -0.02682 0.01170 0.00267 0.01170 A3 0.01285 0.06968 0.01372 0.01285 0.01373 A4 -0.00745 0.04346 0.00037 -0.00745 0.00037 A5 0.01285 0.06968 0.01372 0.01285 0.01372 A6 0.00267 -0.02682 0.01170 0.00267 0.01171 D1 -0.01329 -0.05408 -0.00718 -0.01329 -0.00719 D2 -0.00223 -0.00938 -0.00123 -0.00223 -0.00123 D3 -0.00223 -0.00939 -0.00123 -0.00223 -0.00123 D4 0.00882 0.03531 0.00472 0.00882 0.00472 A1 A2 A3 A4 A5 A1 0.16516 A2 -0.01902 0.12520 A3 -0.01058 -0.03857 0.17425 A4 0.00516 -0.01902 -0.01058 0.16516 A5 -0.01058 -0.03858 0.01426 -0.01058 0.17426 A6 -0.01901 -0.03481 -0.03858 -0.01901 -0.03858 D1 -0.00070 -0.01115 -0.02325 -0.00071 -0.02325 D2 0.00036 -0.00528 -0.00089 0.00036 -0.00089 D3 0.00037 -0.00528 -0.00090 0.00037 -0.00090 D4 0.00143 0.00058 0.02146 0.00143 0.02146 A6 D1 D2 D3 D4 A6 0.12519 D1 -0.01114 0.04145 D2 -0.00528 0.00590 0.00346 D3 -0.00528 0.00591 0.00116 0.00346 D4 0.00058 -0.02733 -0.00358 -0.00359 0.02247 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01434 0.05182 0.12744 0.16000 0.16000 Eigenvalues --- 0.19026 0.37476 0.44383 0.44553 0.44553 Eigenvalues --- 0.463761000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.77005666D-08 EMin= 1.43438315D-02 Quartic linear search produced a step of 0.04200. Iteration 1 RMS(Cart)= 0.00040148 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92289 0.00000 0.00000 -0.00002 -0.00002 1.92287 R2 2.76628 -0.00000 -0.00009 -0.00022 -0.00030 2.76598 R3 1.91516 0.00000 -0.00002 -0.00002 -0.00003 1.91513 R4 1.92290 0.00000 0.00000 -0.00002 -0.00002 1.92287 R5 1.91516 0.00000 -0.00002 -0.00002 -0.00003 1.91513 A1 1.92799 -0.00104 0.00020 0.00011 0.00031 1.92830 A2 1.88608 -0.00223 0.00037 -0.00010 0.00027 1.88635 A3 1.89487 -0.00108 0.00013 0.00015 0.00028 1.89514 A4 1.92799 -0.00104 0.00020 0.00011 0.00031 1.92830 A5 1.89487 -0.00108 0.00013 0.00015 0.00028 1.89514 A6 1.88608 -0.00223 0.00037 -0.00010 0.00027 1.88635 D1 -1.65806 0.00689 0.00000 0.00000 -0.00000 -1.65806 D2 0.40715 0.00292 0.00064 0.00004 0.00067 0.40782 D3 0.40715 0.00292 0.00064 0.00004 0.00067 0.40782 D4 2.47236 -0.00105 0.00127 0.00007 0.00134 2.47370 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000844 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-4.768891D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4639 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0135 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0176 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0135 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.4657 -DE/DX = -0.001 ! ! A2 A(1,2,5) 108.0645 -DE/DX = -0.0022 ! ! A3 A(3,2,5) 108.5679 -DE/DX = -0.0011 ! ! A4 A(2,3,4) 110.4658 -DE/DX = -0.001 ! ! A5 A(2,3,6) 108.5679 -DE/DX = -0.0011 ! ! A6 A(4,3,6) 108.0644 -DE/DX = -0.0022 ! ! D1 D(1,2,3,4) -95.0001 -DE/DX = 0.0069 ! ! D2 D(1,2,3,6) 23.3278 -DE/DX = 0.0029 ! ! D3 D(5,2,3,4) 23.3278 -DE/DX = 0.0029 ! ! D4 D(5,2,3,6) 141.6557 -DE/DX = -0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00299267 RMS(Int)= 0.00287679 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00287676 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00287676 Iteration 1 RMS(Cart)= 0.00121839 RMS(Int)= 0.00117444 Iteration 2 RMS(Cart)= 0.00049716 RMS(Int)= 0.00130880 Iteration 3 RMS(Cart)= 0.00020315 RMS(Int)= 0.00142867 Iteration 4 RMS(Cart)= 0.00008306 RMS(Int)= 0.00148570 Iteration 5 RMS(Cart)= 0.00003397 RMS(Int)= 0.00151017 Iteration 6 RMS(Cart)= 0.00001389 RMS(Int)= 0.00152037 Iteration 7 RMS(Cart)= 0.00000568 RMS(Int)= 0.00152456 Iteration 8 RMS(Cart)= 0.00000232 RMS(Int)= 0.00152629 Iteration 9 RMS(Cart)= 0.00000095 RMS(Int)= 0.00152699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.065926 -1.025078 1.105557 2 7 0 0.187011 -0.248652 0.498452 3 7 0 1.521104 0.248652 0.837981 4 1 0 1.453049 1.025078 1.492141 5 1 0 -0.481911 0.496468 0.654680 6 1 0 2.033962 -0.496468 1.294974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017542 0.000000 3 N 2.052474 1.463693 0.000000 4 H 2.580673 2.052476 1.017543 0.000000 5 H 1.640560 1.013444 2.026594 2.173670 0.000000 6 H 2.173669 2.026596 1.013444 1.640560 2.779482 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.5415822 24.5903856 22.7146383 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0988337850 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000783 -0.001318 -0.003076 Rot= 1.000000 0.000087 -0.000000 -0.000340 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900737626 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002634325 0.003704297 0.004069418 2 7 0.002965498 -0.006116327 -0.003634264 3 7 -0.000867501 0.006116035 -0.004609874 4 1 0.000368836 -0.003703943 0.004832968 5 1 -0.000144186 0.000252712 -0.000387168 6 1 0.000311678 -0.000252774 -0.000271081 ------------------------------------------------------------------- Cartesian Forces: Max 0.006116327 RMS 0.003280620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006357609 RMS 0.002151874 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 267 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45105 R2 0.00063 0.28191 R3 0.00199 0.00514 0.44447 R4 0.00553 0.00064 0.00199 0.45105 R5 0.00199 0.00514 -0.00105 0.00199 0.44447 A1 -0.00745 0.04345 0.00037 -0.00745 0.00037 A2 0.00267 -0.02682 0.01170 0.00267 0.01170 A3 0.01285 0.06968 0.01372 0.01285 0.01373 A4 -0.00745 0.04346 0.00037 -0.00745 0.00037 A5 0.01285 0.06968 0.01372 0.01285 0.01372 A6 0.00267 -0.02682 0.01170 0.00267 0.01171 D1 -0.01329 -0.05408 -0.00718 -0.01329 -0.00719 D2 -0.00223 -0.00938 -0.00123 -0.00223 -0.00123 D3 -0.00223 -0.00939 -0.00123 -0.00223 -0.00123 D4 0.00882 0.03531 0.00472 0.00882 0.00472 A1 A2 A3 A4 A5 A1 0.16516 A2 -0.01902 0.12520 A3 -0.01058 -0.03857 0.17425 A4 0.00516 -0.01902 -0.01058 0.16516 A5 -0.01058 -0.03858 0.01426 -0.01058 0.17426 A6 -0.01901 -0.03481 -0.03858 -0.01901 -0.03858 D1 -0.00070 -0.01115 -0.02325 -0.00071 -0.02325 D2 0.00036 -0.00528 -0.00089 0.00036 -0.00089 D3 0.00037 -0.00528 -0.00090 0.00037 -0.00090 D4 0.00143 0.00058 0.02146 0.00143 0.02146 A6 D1 D2 D3 D4 A6 0.12519 D1 -0.01114 0.04145 D2 -0.00528 0.00590 0.00346 D3 -0.00528 0.00591 0.00116 0.00346 D4 0.00058 -0.02733 -0.00358 -0.00359 0.02247 ITU= 0 Eigenvalues --- 0.01440 0.05245 0.12729 0.16000 0.16000 Eigenvalues --- 0.19029 0.37482 0.44385 0.44553 0.44553 Eigenvalues --- 0.463781000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.49725721D-05 EMin= 1.44016713D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00848613 RMS(Int)= 0.00008279 Iteration 2 RMS(Cart)= 0.00006580 RMS(Int)= 0.00002248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002248 Iteration 1 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000671 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000732 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92288 0.00026 0.00000 0.00001 0.00001 1.92288 R2 2.76598 0.00055 0.00000 -0.00211 -0.00211 2.76387 R3 1.91513 0.00022 0.00000 -0.00038 -0.00038 1.91475 R4 1.92288 0.00026 0.00000 0.00001 0.00001 1.92288 R5 1.91513 0.00022 0.00000 -0.00038 -0.00038 1.91475 A1 1.92561 -0.00074 0.00000 0.00467 0.00464 1.93025 A2 1.88070 -0.00205 0.00000 0.00878 0.00873 1.88943 A3 1.89235 -0.00087 0.00000 0.00309 0.00306 1.89542 A4 1.92561 -0.00074 0.00000 0.00467 0.00465 1.93026 A5 1.89235 -0.00087 0.00000 0.00309 0.00306 1.89542 A6 1.88070 -0.00205 0.00000 0.00878 0.00873 1.88943 D1 -1.64061 0.00636 0.00000 0.00000 0.00000 -1.64061 D2 0.41519 0.00294 0.00000 0.01514 0.01515 0.43034 D3 0.41519 0.00294 0.00000 0.01514 0.01515 0.43034 D4 2.47099 -0.00048 0.00000 0.03027 0.03030 2.50129 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.018505 0.001800 NO RMS Displacement 0.008482 0.001200 NO Predicted change in Energy=-1.294067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.069472 -1.026335 1.108752 2 7 0 0.186592 -0.249403 0.503603 3 7 0 1.519009 0.249402 0.842706 4 1 0 1.454636 1.026335 1.496643 5 1 0 -0.483629 0.497260 0.644888 6 1 0 2.040152 -0.497259 1.287194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017545 0.000000 3 N 2.054643 1.462577 0.000000 4 H 2.585888 2.054646 1.017547 0.000000 5 H 1.645611 1.013244 2.027591 2.182265 0.000000 6 H 2.182264 2.027593 1.013244 1.645611 2.787669 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.8437071 24.6053193 22.7006693 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1032853895 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.23D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001583 -0.001120 0.006221 Rot= 1.000000 0.000074 0.000000 -0.000289 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900750705 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002758845 0.004333367 0.004398944 2 7 0.003516201 -0.006445865 -0.004188026 3 7 -0.001086373 0.006445700 -0.005359671 4 1 0.000320540 -0.004333195 0.005181946 5 1 -0.000013346 -0.000003749 -0.000021138 6 1 0.000021822 0.000003741 -0.000012054 ------------------------------------------------------------------- Cartesian Forces: Max 0.006445865 RMS 0.003608469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007217904 RMS 0.002417718 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 267 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.31D-05 DEPred=-1.29D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 8.4853D-01 1.1986D-01 Trust test= 1.01D+00 RLast= 4.00D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45108 R2 0.00075 0.28228 R3 0.00201 0.00524 0.44449 R4 0.00556 0.00075 0.00201 0.45108 R5 0.00201 0.00524 -0.00103 0.00201 0.44449 A1 -0.00747 0.04347 0.00035 -0.00748 0.00035 A2 0.00267 -0.02676 0.01170 0.00268 0.01171 A3 0.01275 0.06952 0.01363 0.01276 0.01364 A4 -0.00747 0.04347 0.00035 -0.00748 0.00035 A5 0.01275 0.06952 0.01363 0.01275 0.01364 A6 0.00267 -0.02676 0.01170 0.00268 0.01171 D1 -0.01329 -0.05427 -0.00718 -0.01329 -0.00719 D2 -0.00224 -0.00941 -0.00123 -0.00224 -0.00123 D3 -0.00224 -0.00942 -0.00123 -0.00224 -0.00123 D4 0.00882 0.03544 0.00472 0.00882 0.00472 A1 A2 A3 A4 A5 A1 0.16503 A2 -0.01908 0.12517 A3 -0.01078 -0.03871 0.17402 A4 0.00504 -0.01908 -0.01078 0.16504 A5 -0.01079 -0.03872 0.01402 -0.01079 0.17402 A6 -0.01907 -0.03483 -0.03871 -0.01908 -0.03872 D1 -0.00049 -0.01106 -0.02282 -0.00049 -0.02281 D2 0.00038 -0.00527 -0.00084 0.00038 -0.00084 D3 0.00039 -0.00528 -0.00085 0.00039 -0.00084 D4 0.00126 0.00051 0.02113 0.00126 0.02113 A6 D1 D2 D3 D4 A6 0.12516 D1 -0.01106 0.04115 D2 -0.00527 0.00588 0.00346 D3 -0.00528 0.00588 0.00116 0.00346 D4 0.00051 -0.02709 -0.00356 -0.00356 0.02227 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01399 0.05144 0.12765 0.16000 0.16000 Eigenvalues --- 0.19043 0.37460 0.44382 0.44553 0.44553 Eigenvalues --- 0.463801000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.93775700D-08 EMin= 1.39944033D-02 Quartic linear search produced a step of 0.04370. Iteration 1 RMS(Cart)= 0.00041907 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000106 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92288 0.00000 0.00000 -0.00003 -0.00002 1.92286 R2 2.76387 -0.00000 -0.00009 -0.00022 -0.00031 2.76356 R3 1.91475 0.00000 -0.00002 -0.00002 -0.00003 1.91472 R4 1.92288 0.00000 0.00000 -0.00003 -0.00002 1.92286 R5 1.91475 0.00000 -0.00002 -0.00002 -0.00003 1.91472 A1 1.93025 -0.00109 0.00020 0.00012 0.00032 1.93057 A2 1.88943 -0.00232 0.00038 -0.00010 0.00028 1.88971 A3 1.89542 -0.00113 0.00013 0.00016 0.00029 1.89571 A4 1.93026 -0.00109 0.00020 0.00012 0.00032 1.93058 A5 1.89542 -0.00113 0.00013 0.00016 0.00029 1.89571 A6 1.88943 -0.00232 0.00038 -0.00010 0.00028 1.88970 D1 -1.64061 0.00722 0.00000 0.00000 -0.00000 -1.64061 D2 0.43034 0.00305 0.00066 0.00004 0.00070 0.43104 D3 0.43034 0.00305 0.00066 0.00004 0.00070 0.43104 D4 2.50129 -0.00112 0.00132 0.00008 0.00140 2.50269 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000880 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-5.117355D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4626 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0132 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0132 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.5954 -DE/DX = -0.0011 ! ! A2 A(1,2,5) 108.2564 -DE/DX = -0.0023 ! ! A3 A(3,2,5) 108.5994 -DE/DX = -0.0011 ! ! A4 A(2,3,4) 110.5956 -DE/DX = -0.0011 ! ! A5 A(2,3,6) 108.5995 -DE/DX = -0.0011 ! ! A6 A(4,3,6) 108.2563 -DE/DX = -0.0023 ! ! D1 D(1,2,3,4) -94.0001 -DE/DX = 0.0072 ! ! D2 D(1,2,3,6) 24.6567 -DE/DX = 0.0031 ! ! D3 D(5,2,3,4) 24.6567 -DE/DX = 0.0031 ! ! D4 D(5,2,3,6) 143.3134 -DE/DX = -0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00299314 RMS(Int)= 0.00287249 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00287246 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00287246 Iteration 1 RMS(Cart)= 0.00121496 RMS(Int)= 0.00116922 Iteration 2 RMS(Cart)= 0.00049429 RMS(Int)= 0.00130287 Iteration 3 RMS(Cart)= 0.00020138 RMS(Int)= 0.00142171 Iteration 4 RMS(Cart)= 0.00008209 RMS(Int)= 0.00147806 Iteration 5 RMS(Cart)= 0.00003347 RMS(Int)= 0.00150218 Iteration 6 RMS(Cart)= 0.00001365 RMS(Int)= 0.00151219 Iteration 7 RMS(Cart)= 0.00000557 RMS(Int)= 0.00151630 Iteration 8 RMS(Cart)= 0.00000227 RMS(Int)= 0.00151798 Iteration 9 RMS(Cart)= 0.00000093 RMS(Int)= 0.00151866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.068421 -1.022033 1.113284 2 7 0 0.187679 -0.250496 0.501303 3 7 0 1.519154 0.250495 0.840167 4 1 0 1.451546 1.022033 1.500121 5 1 0 -0.481921 0.496502 0.643634 6 1 0 2.039251 -0.496501 1.285276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017535 0.000000 3 N 2.052879 1.462411 0.000000 4 H 2.576460 2.052882 1.017536 0.000000 5 H 1.642407 1.013226 2.025696 2.179002 0.000000 6 H 2.179001 2.025698 1.013226 1.642407 2.784613 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.6881910 24.6137835 22.7379677 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1149596591 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000776 -0.001337 -0.003048 Rot= 1.000000 0.000088 -0.000000 -0.000345 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900955806 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002769535 0.003930930 0.004221457 2 7 0.003150475 -0.006453369 -0.003778187 3 7 -0.000961153 0.006453065 -0.004824753 4 1 0.000414920 -0.003930558 0.005031054 5 1 -0.000143833 0.000245824 -0.000382478 6 1 0.000309127 -0.000245892 -0.000267094 ------------------------------------------------------------------- Cartesian Forces: Max 0.006453369 RMS 0.003448198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006684640 RMS 0.002258297 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 268 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45108 R2 0.00075 0.28228 R3 0.00201 0.00524 0.44449 R4 0.00556 0.00075 0.00201 0.45108 R5 0.00201 0.00524 -0.00103 0.00201 0.44449 A1 -0.00747 0.04347 0.00035 -0.00748 0.00035 A2 0.00267 -0.02676 0.01170 0.00268 0.01171 A3 0.01275 0.06952 0.01363 0.01276 0.01364 A4 -0.00747 0.04347 0.00035 -0.00748 0.00035 A5 0.01275 0.06952 0.01363 0.01275 0.01364 A6 0.00267 -0.02676 0.01170 0.00268 0.01171 D1 -0.01329 -0.05427 -0.00718 -0.01329 -0.00719 D2 -0.00224 -0.00941 -0.00123 -0.00224 -0.00123 D3 -0.00224 -0.00942 -0.00123 -0.00224 -0.00123 D4 0.00882 0.03544 0.00472 0.00882 0.00472 A1 A2 A3 A4 A5 A1 0.16503 A2 -0.01908 0.12517 A3 -0.01078 -0.03871 0.17402 A4 0.00504 -0.01908 -0.01078 0.16504 A5 -0.01079 -0.03872 0.01402 -0.01079 0.17402 A6 -0.01907 -0.03483 -0.03871 -0.01908 -0.03872 D1 -0.00049 -0.01106 -0.02282 -0.00049 -0.02281 D2 0.00038 -0.00527 -0.00084 0.00038 -0.00084 D3 0.00039 -0.00528 -0.00085 0.00039 -0.00084 D4 0.00126 0.00051 0.02113 0.00126 0.02113 A6 D1 D2 D3 D4 A6 0.12516 D1 -0.01106 0.04115 D2 -0.00527 0.00588 0.00346 D3 -0.00528 0.00588 0.00116 0.00346 D4 0.00051 -0.02709 -0.00356 -0.00356 0.02227 ITU= 0 Eigenvalues --- 0.01405 0.05207 0.12750 0.16000 0.16000 Eigenvalues --- 0.19046 0.37466 0.44384 0.44553 0.44553 Eigenvalues --- 0.463811000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.44605523D-05 EMin= 1.40503050D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00850303 RMS(Int)= 0.00008321 Iteration 2 RMS(Cart)= 0.00006631 RMS(Int)= 0.00002279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002279 Iteration 1 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000606 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000736 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92286 0.00026 0.00000 0.00000 0.00000 1.92287 R2 2.76356 0.00055 0.00000 -0.00216 -0.00216 2.76140 R3 1.91472 0.00022 0.00000 -0.00037 -0.00037 1.91435 R4 1.92286 0.00026 0.00000 0.00000 0.00000 1.92287 R5 1.91472 0.00022 0.00000 -0.00037 -0.00037 1.91435 A1 1.92788 -0.00080 0.00000 0.00467 0.00465 1.93253 A2 1.88409 -0.00214 0.00000 0.00873 0.00867 1.89277 A3 1.89291 -0.00093 0.00000 0.00312 0.00310 1.89601 A4 1.92789 -0.00080 0.00000 0.00467 0.00465 1.93254 A5 1.89292 -0.00093 0.00000 0.00313 0.00310 1.89601 A6 1.88409 -0.00214 0.00000 0.00873 0.00867 1.89276 D1 -1.62316 0.00668 0.00000 0.00000 0.00000 -1.62316 D2 0.43840 0.00307 0.00000 0.01517 0.01519 0.45358 D3 0.43840 0.00307 0.00000 0.01517 0.01519 0.45358 D4 2.49995 -0.00055 0.00000 0.03034 0.03037 2.53032 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.018554 0.001800 NO RMS Displacement 0.008499 0.001200 NO Predicted change in Energy=-1.270568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.072026 -1.023246 1.116479 2 7 0 0.187250 -0.251193 0.506485 3 7 0 1.517053 0.251192 0.844924 4 1 0 1.453186 1.023246 1.504650 5 1 0 -0.483550 0.497168 0.633816 6 1 0 2.045376 -0.497167 1.277431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017537 0.000000 3 N 2.055019 1.461268 0.000000 4 H 2.581681 2.055023 1.017539 0.000000 5 H 1.647414 1.013030 2.026692 2.187706 0.000000 6 H 2.187706 2.026695 1.013030 1.647413 2.792564 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.9943574 24.6286353 22.7251610 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1198198359 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.27D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001593 -0.001064 0.006261 Rot= 1.000000 0.000070 0.000000 -0.000275 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.900968646 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002892124 0.004552786 0.004535641 2 7 0.003699349 -0.006786840 -0.004311688 3 7 -0.001188115 0.006786680 -0.005555881 4 1 0.000372279 -0.004552570 0.005365636 5 1 -0.000013985 -0.000004569 -0.000021592 6 1 0.000022596 0.000004513 -0.000012116 ------------------------------------------------------------------- Cartesian Forces: Max 0.006786840 RMS 0.003771204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007530176 RMS 0.002519695 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 268 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.28D-05 DEPred=-1.27D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 8.4853D-01 1.2005D-01 Trust test= 1.01D+00 RLast= 4.00D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45111 R2 0.00086 0.28261 R3 0.00204 0.00533 0.44451 R4 0.00559 0.00087 0.00204 0.45112 R5 0.00204 0.00533 -0.00101 0.00204 0.44451 A1 -0.00750 0.04347 0.00032 -0.00750 0.00032 A2 0.00268 -0.02669 0.01170 0.00269 0.01171 A3 0.01264 0.06933 0.01354 0.01265 0.01354 A4 -0.00750 0.04348 0.00033 -0.00750 0.00033 A5 0.01264 0.06933 0.01354 0.01265 0.01354 A6 0.00268 -0.02669 0.01171 0.00269 0.01172 D1 -0.01330 -0.05442 -0.00718 -0.01330 -0.00718 D2 -0.00224 -0.00944 -0.00123 -0.00224 -0.00124 D3 -0.00224 -0.00944 -0.00123 -0.00224 -0.00123 D4 0.00882 0.03554 0.00471 0.00882 0.00471 A1 A2 A3 A4 A5 A1 0.16490 A2 -0.01914 0.12516 A3 -0.01100 -0.03885 0.17376 A4 0.00490 -0.01915 -0.01100 0.16491 A5 -0.01101 -0.03886 0.01376 -0.01101 0.17376 A6 -0.01914 -0.03485 -0.03885 -0.01914 -0.03886 D1 -0.00026 -0.01097 -0.02235 -0.00026 -0.02234 D2 0.00041 -0.00527 -0.00078 0.00041 -0.00078 D3 0.00042 -0.00527 -0.00079 0.00042 -0.00079 D4 0.00108 0.00044 0.02078 0.00109 0.02077 A6 D1 D2 D3 D4 A6 0.12515 D1 -0.01097 0.04080 D2 -0.00527 0.00584 0.00345 D3 -0.00527 0.00584 0.00116 0.00346 D4 0.00044 -0.02682 -0.00353 -0.00353 0.02206 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01365 0.05105 0.12786 0.16000 0.16000 Eigenvalues --- 0.19060 0.37438 0.44380 0.44553 0.44553 Eigenvalues --- 0.463831000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.08949974D-08 EMin= 1.36513329D-02 Quartic linear search produced a step of 0.04530. Iteration 1 RMS(Cart)= 0.00043561 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000112 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92287 0.00000 0.00000 -0.00003 -0.00003 1.92284 R2 2.76140 0.00000 -0.00010 -0.00023 -0.00033 2.76107 R3 1.91435 0.00000 -0.00002 -0.00002 -0.00003 1.91431 R4 1.92287 0.00000 0.00000 -0.00003 -0.00003 1.92284 R5 1.91435 0.00000 -0.00002 -0.00002 -0.00003 1.91431 A1 1.93253 -0.00114 0.00021 0.00012 0.00033 1.93286 A2 1.89277 -0.00241 0.00039 -0.00011 0.00028 1.89305 A3 1.89601 -0.00118 0.00014 0.00016 0.00030 1.89631 A4 1.93254 -0.00114 0.00021 0.00012 0.00033 1.93287 A5 1.89601 -0.00118 0.00014 0.00016 0.00030 1.89632 A6 1.89276 -0.00241 0.00039 -0.00011 0.00028 1.89304 D1 -1.62316 0.00753 0.00000 0.00000 -0.00000 -1.62316 D2 0.45358 0.00318 0.00069 0.00004 0.00073 0.45431 D3 0.45358 0.00318 0.00069 0.00004 0.00073 0.45431 D4 2.53032 -0.00118 0.00138 0.00008 0.00146 2.53178 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000913 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-5.451396D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4613 -DE/DX = 0.0 ! ! R3 R(2,5) 1.013 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.013 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.7259 -DE/DX = -0.0011 ! ! A2 A(1,2,5) 108.4475 -DE/DX = -0.0024 ! ! A3 A(3,2,5) 108.6333 -DE/DX = -0.0012 ! ! A4 A(2,3,4) 110.7261 -DE/DX = -0.0011 ! ! A5 A(2,3,6) 108.6336 -DE/DX = -0.0012 ! ! A6 A(4,3,6) 108.4474 -DE/DX = -0.0024 ! ! D1 D(1,2,3,4) -93.0001 -DE/DX = 0.0075 ! ! D2 D(1,2,3,6) 25.9884 -DE/DX = 0.0032 ! ! D3 D(5,2,3,4) 25.9883 -DE/DX = 0.0032 ! ! D4 D(5,2,3,6) 144.9768 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00299352 RMS(Int)= 0.00286810 Iteration 2 RMS(Cart)= 0.00001369 RMS(Int)= 0.00286807 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00286807 Iteration 1 RMS(Cart)= 0.00121142 RMS(Int)= 0.00116390 Iteration 2 RMS(Cart)= 0.00049136 RMS(Int)= 0.00129682 Iteration 3 RMS(Cart)= 0.00019958 RMS(Int)= 0.00141462 Iteration 4 RMS(Cart)= 0.00008111 RMS(Int)= 0.00147030 Iteration 5 RMS(Cart)= 0.00003297 RMS(Int)= 0.00149405 Iteration 6 RMS(Cart)= 0.00001341 RMS(Int)= 0.00150387 Iteration 7 RMS(Cart)= 0.00000545 RMS(Int)= 0.00150790 Iteration 8 RMS(Cart)= 0.00000222 RMS(Int)= 0.00150954 Iteration 9 RMS(Cart)= 0.00000090 RMS(Int)= 0.00151020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.070990 -1.018917 1.120980 2 7 0 0.188343 -0.252300 0.504211 3 7 0 1.517180 0.252299 0.842404 4 1 0 1.450125 1.018918 1.508109 5 1 0 -0.481868 0.496390 0.632559 6 1 0 2.044500 -0.496389 1.275523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017526 0.000000 3 N 2.053261 1.461096 0.000000 4 H 2.572242 2.053265 1.017528 0.000000 5 H 1.644242 1.013012 2.024798 2.184541 0.000000 6 H 2.184541 2.024801 1.013012 1.644242 2.789543 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.8388614 24.6371706 22.7625491 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1315202531 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.24D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000769 -0.001356 -0.003020 Rot= 1.000000 0.000089 -0.000000 -0.000350 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.901182534 A.U. after 8 cycles NFock= 8 Conv=0.98D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002900845 0.004152142 0.004360849 2 7 0.003331621 -0.006784194 -0.003909732 3 7 -0.001057347 0.006783886 -0.005026924 4 1 0.000463614 -0.004151765 0.005216186 5 1 -0.000143513 0.000239001 -0.000377515 6 1 0.000306470 -0.000239071 -0.000262864 ------------------------------------------------------------------- Cartesian Forces: Max 0.006784194 RMS 0.003610120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006999059 RMS 0.002360362 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 269 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45111 R2 0.00086 0.28261 R3 0.00204 0.00533 0.44451 R4 0.00559 0.00087 0.00204 0.45112 R5 0.00204 0.00533 -0.00101 0.00204 0.44451 A1 -0.00750 0.04347 0.00032 -0.00750 0.00032 A2 0.00268 -0.02669 0.01170 0.00269 0.01171 A3 0.01264 0.06933 0.01354 0.01265 0.01354 A4 -0.00750 0.04348 0.00033 -0.00750 0.00033 A5 0.01264 0.06933 0.01354 0.01265 0.01354 A6 0.00268 -0.02669 0.01171 0.00269 0.01172 D1 -0.01330 -0.05442 -0.00718 -0.01330 -0.00718 D2 -0.00224 -0.00944 -0.00123 -0.00224 -0.00124 D3 -0.00224 -0.00944 -0.00123 -0.00224 -0.00123 D4 0.00882 0.03554 0.00471 0.00882 0.00471 A1 A2 A3 A4 A5 A1 0.16490 A2 -0.01914 0.12516 A3 -0.01100 -0.03885 0.17376 A4 0.00490 -0.01915 -0.01100 0.16491 A5 -0.01101 -0.03886 0.01376 -0.01101 0.17376 A6 -0.01914 -0.03485 -0.03885 -0.01914 -0.03886 D1 -0.00026 -0.01097 -0.02235 -0.00026 -0.02234 D2 0.00041 -0.00527 -0.00078 0.00041 -0.00078 D3 0.00042 -0.00527 -0.00079 0.00042 -0.00079 D4 0.00108 0.00044 0.02078 0.00109 0.02077 A6 D1 D2 D3 D4 A6 0.12515 D1 -0.01097 0.04080 D2 -0.00527 0.00584 0.00345 D3 -0.00527 0.00584 0.00116 0.00346 D4 0.00044 -0.02682 -0.00353 -0.00353 0.02206 ITU= 0 Eigenvalues --- 0.01371 0.05168 0.12772 0.16000 0.16000 Eigenvalues --- 0.19063 0.37445 0.44382 0.44553 0.44553 Eigenvalues --- 0.463851000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.39184891D-05 EMin= 1.37052813D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00851311 RMS(Int)= 0.00008349 Iteration 2 RMS(Cart)= 0.00006670 RMS(Int)= 0.00002307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002307 Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000739 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92285 0.00025 0.00000 0.00000 0.00000 1.92285 R2 2.76107 0.00055 0.00000 -0.00220 -0.00220 2.75887 R3 1.91431 0.00022 0.00000 -0.00036 -0.00036 1.91395 R4 1.92285 0.00025 0.00000 0.00000 0.00000 1.92285 R5 1.91431 0.00022 0.00000 -0.00036 -0.00036 1.91395 A1 1.93017 -0.00085 0.00000 0.00467 0.00465 1.93482 A2 1.88747 -0.00223 0.00000 0.00866 0.00861 1.89608 A3 1.89351 -0.00098 0.00000 0.00316 0.00313 1.89664 A4 1.93018 -0.00085 0.00000 0.00467 0.00465 1.93482 A5 1.89352 -0.00098 0.00000 0.00316 0.00313 1.89665 A6 1.88747 -0.00223 0.00000 0.00866 0.00861 1.89608 D1 -1.60571 0.00700 0.00000 0.00000 0.00000 -1.60570 D2 0.46165 0.00319 0.00000 0.01519 0.01521 0.47686 D3 0.46165 0.00319 0.00000 0.01519 0.01521 0.47686 D4 2.52901 -0.00062 0.00000 0.03039 0.03042 2.55942 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.018583 0.001800 NO RMS Displacement 0.008509 0.001200 NO Predicted change in Energy=-1.245427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.074654 -1.020085 1.124170 2 7 0 0.187903 -0.252942 0.509419 3 7 0 1.515077 0.252941 0.847189 4 1 0 1.451818 1.020085 1.512662 5 1 0 -0.483408 0.496928 0.622725 6 1 0 2.050554 -0.496927 1.267622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017528 0.000000 3 N 2.055373 1.459930 0.000000 4 H 2.577467 2.055377 1.017530 0.000000 5 H 1.649199 1.012819 2.025797 2.193349 0.000000 6 H 2.193349 2.025801 1.012819 1.649199 2.797249 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.1489111 24.6518266 22.7508630 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1367443393 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.31D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001602 -0.001006 0.006294 Rot= 1.000000 0.000066 0.000000 -0.000260 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.901195120 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003020891 0.004765936 0.004659381 2 7 0.003878317 -0.007119792 -0.004422384 3 7 -0.001292375 0.007119628 -0.005738672 4 1 0.000426243 -0.004765684 0.005535812 5 1 -0.000014654 -0.000005421 -0.000021988 6 1 0.000023360 0.000005333 -0.000012148 ------------------------------------------------------------------- Cartesian Forces: Max 0.007119792 RMS 0.003927622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007828733 RMS 0.002616833 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 269 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.26D-05 DEPred=-1.25D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 8.4853D-01 1.2014D-01 Trust test= 1.01D+00 RLast= 4.00D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45115 R2 0.00097 0.28291 R3 0.00207 0.00542 0.44454 R4 0.00563 0.00098 0.00207 0.45116 R5 0.00207 0.00542 -0.00099 0.00207 0.44453 A1 -0.00752 0.04345 0.00030 -0.00753 0.00029 A2 0.00270 -0.02663 0.01171 0.00270 0.01172 A3 0.01253 0.06911 0.01343 0.01253 0.01344 A4 -0.00752 0.04346 0.00030 -0.00753 0.00030 A5 0.01253 0.06910 0.01343 0.01253 0.01343 A6 0.00270 -0.02663 0.01172 0.00270 0.01172 D1 -0.01330 -0.05453 -0.00717 -0.01331 -0.00717 D2 -0.00224 -0.00945 -0.00123 -0.00224 -0.00123 D3 -0.00224 -0.00945 -0.00123 -0.00224 -0.00123 D4 0.00882 0.03562 0.00470 0.00882 0.00470 A1 A2 A3 A4 A5 A1 0.16477 A2 -0.01920 0.12514 A3 -0.01123 -0.03899 0.17349 A4 0.00477 -0.01920 -0.01123 0.16477 A5 -0.01124 -0.03900 0.01349 -0.01124 0.17349 A6 -0.01919 -0.03486 -0.03900 -0.01920 -0.03901 D1 -0.00001 -0.01090 -0.02184 -0.00001 -0.02183 D2 0.00044 -0.00526 -0.00072 0.00044 -0.00072 D3 0.00045 -0.00526 -0.00072 0.00045 -0.00072 D4 0.00090 0.00038 0.02040 0.00090 0.02040 A6 D1 D2 D3 D4 A6 0.12513 D1 -0.01090 0.04041 D2 -0.00526 0.00579 0.00345 D3 -0.00526 0.00579 0.00115 0.00345 D4 0.00038 -0.02652 -0.00349 -0.00349 0.02184 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01331 0.05065 0.12808 0.16000 0.16000 Eigenvalues --- 0.19079 0.37410 0.44378 0.44553 0.44553 Eigenvalues --- 0.463871000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.25393992D-08 EMin= 1.33141476D-02 Quartic linear search produced a step of 0.04690. Iteration 1 RMS(Cart)= 0.00045218 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92285 0.00000 0.00000 -0.00003 -0.00003 1.92282 R2 2.75887 0.00000 -0.00010 -0.00023 -0.00034 2.75853 R3 1.91395 0.00000 -0.00002 -0.00002 -0.00004 1.91392 R4 1.92285 0.00000 0.00000 -0.00003 -0.00003 1.92282 R5 1.91395 0.00000 -0.00002 -0.00002 -0.00003 1.91392 A1 1.93482 -0.00118 0.00022 0.00013 0.00034 1.93516 A2 1.89608 -0.00249 0.00040 -0.00011 0.00029 1.89636 A3 1.89664 -0.00123 0.00015 0.00017 0.00032 1.89696 A4 1.93482 -0.00118 0.00022 0.00013 0.00034 1.93517 A5 1.89665 -0.00123 0.00015 0.00017 0.00032 1.89696 A6 1.89608 -0.00249 0.00040 -0.00011 0.00029 1.89636 D1 -1.60570 0.00783 0.00000 0.00000 -0.00000 -1.60570 D2 0.47686 0.00329 0.00071 0.00004 0.00076 0.47762 D3 0.47686 0.00329 0.00071 0.00004 0.00076 0.47761 D4 2.55942 -0.00124 0.00143 0.00008 0.00151 2.56093 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000947 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-5.788256D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4599 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0128 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0128 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.857 -DE/DX = -0.0012 ! ! A2 A(1,2,5) 108.6373 -DE/DX = -0.0025 ! ! A3 A(3,2,5) 108.6696 -DE/DX = -0.0012 ! ! A4 A(2,3,4) 110.8572 -DE/DX = -0.0012 ! ! A5 A(2,3,6) 108.6699 -DE/DX = -0.0012 ! ! A6 A(4,3,6) 108.6371 -DE/DX = -0.0025 ! ! D1 D(1,2,3,4) -92.0001 -DE/DX = 0.0078 ! ! D2 D(1,2,3,6) 27.3221 -DE/DX = 0.0033 ! ! D3 D(5,2,3,4) 27.3219 -DE/DX = 0.0033 ! ! D4 D(5,2,3,6) 146.644 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00299379 RMS(Int)= 0.00286363 Iteration 2 RMS(Cart)= 0.00001369 RMS(Int)= 0.00286360 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00286360 Iteration 1 RMS(Cart)= 0.00120778 RMS(Int)= 0.00115850 Iteration 2 RMS(Cart)= 0.00048838 RMS(Int)= 0.00129068 Iteration 3 RMS(Cart)= 0.00019776 RMS(Int)= 0.00140743 Iteration 4 RMS(Cart)= 0.00008013 RMS(Int)= 0.00146243 Iteration 5 RMS(Cart)= 0.00003247 RMS(Int)= 0.00148580 Iteration 6 RMS(Cart)= 0.00001316 RMS(Int)= 0.00149544 Iteration 7 RMS(Cart)= 0.00000533 RMS(Int)= 0.00149938 Iteration 8 RMS(Cart)= 0.00000216 RMS(Int)= 0.00150098 Iteration 9 RMS(Cart)= 0.00000088 RMS(Int)= 0.00150163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.073633 -1.015731 1.128640 2 7 0 0.189001 -0.254063 0.507170 3 7 0 1.515187 0.254062 0.844689 4 1 0 1.448784 1.015731 1.516100 5 1 0 -0.481752 0.496131 0.621464 6 1 0 2.049702 -0.496130 1.265723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017516 0.000000 3 N 2.053619 1.459752 0.000000 4 H 2.568018 2.053623 1.017518 0.000000 5 H 1.646060 1.012801 2.023905 2.190281 0.000000 6 H 2.190281 2.023909 1.012800 1.646060 2.794265 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 141.9934688 24.6604467 22.7883506 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1484783223 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.28D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000762 -0.001375 -0.002991 Rot= 1.000000 0.000090 0.000000 -0.000355 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.901417347 A.U. after 8 cycles NFock= 8 Conv=0.91D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003027783 0.004366968 0.004487211 2 7 0.003508080 -0.007107567 -0.004028618 3 7 -0.001155468 0.007107266 -0.005215729 4 1 0.000514690 -0.004366600 0.005387809 5 1 -0.000143211 0.000232284 -0.000372275 6 1 0.000303692 -0.000232351 -0.000258398 ------------------------------------------------------------------- Cartesian Forces: Max 0.007107567 RMS 0.003765823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007299752 RMS 0.002457697 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 270 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45115 R2 0.00097 0.28291 R3 0.00207 0.00542 0.44454 R4 0.00563 0.00098 0.00207 0.45116 R5 0.00207 0.00542 -0.00099 0.00207 0.44453 A1 -0.00752 0.04345 0.00030 -0.00753 0.00029 A2 0.00270 -0.02663 0.01171 0.00270 0.01172 A3 0.01253 0.06911 0.01343 0.01253 0.01344 A4 -0.00752 0.04346 0.00030 -0.00753 0.00030 A5 0.01253 0.06910 0.01343 0.01253 0.01343 A6 0.00270 -0.02663 0.01172 0.00270 0.01172 D1 -0.01330 -0.05453 -0.00717 -0.01331 -0.00717 D2 -0.00224 -0.00945 -0.00123 -0.00224 -0.00123 D3 -0.00224 -0.00945 -0.00123 -0.00224 -0.00123 D4 0.00882 0.03562 0.00470 0.00882 0.00470 A1 A2 A3 A4 A5 A1 0.16477 A2 -0.01920 0.12514 A3 -0.01123 -0.03899 0.17349 A4 0.00477 -0.01920 -0.01123 0.16477 A5 -0.01124 -0.03900 0.01349 -0.01124 0.17349 A6 -0.01919 -0.03486 -0.03900 -0.01920 -0.03901 D1 -0.00001 -0.01090 -0.02184 -0.00001 -0.02183 D2 0.00044 -0.00526 -0.00072 0.00044 -0.00072 D3 0.00045 -0.00526 -0.00072 0.00045 -0.00072 D4 0.00090 0.00038 0.02040 0.00090 0.02040 A6 D1 D2 D3 D4 A6 0.12513 D1 -0.01090 0.04041 D2 -0.00526 0.00579 0.00345 D3 -0.00526 0.00579 0.00115 0.00345 D4 0.00038 -0.02652 -0.00349 -0.00349 0.02184 ITU= 0 Eigenvalues --- 0.01337 0.05129 0.12794 0.16000 0.16000 Eigenvalues --- 0.19083 0.37417 0.44380 0.44553 0.44553 Eigenvalues --- 0.463891000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.33474876D-05 EMin= 1.33660870D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00851598 RMS(Int)= 0.00008362 Iteration 2 RMS(Cart)= 0.00006698 RMS(Int)= 0.00002332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002332 Iteration 1 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000741 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92283 0.00025 0.00000 0.00000 0.00000 1.92283 R2 2.75853 0.00055 0.00000 -0.00224 -0.00224 2.75629 R3 1.91392 0.00022 0.00000 -0.00036 -0.00036 1.91356 R4 1.92283 0.00025 0.00000 0.00000 0.00000 1.92283 R5 1.91392 0.00022 0.00000 -0.00036 -0.00036 1.91356 A1 1.93247 -0.00090 0.00000 0.00467 0.00464 1.93711 A2 1.89083 -0.00231 0.00000 0.00858 0.00853 1.89936 A3 1.89415 -0.00104 0.00000 0.00319 0.00316 1.89731 A4 1.93248 -0.00090 0.00000 0.00467 0.00464 1.93712 A5 1.89416 -0.00104 0.00000 0.00319 0.00316 1.89732 A6 1.89083 -0.00231 0.00000 0.00858 0.00853 1.89936 D1 -1.58825 0.00730 0.00000 0.00000 0.00000 -1.58825 D2 0.48494 0.00330 0.00000 0.01520 0.01522 0.50016 D3 0.48494 0.00330 0.00000 0.01520 0.01522 0.50015 D4 2.55813 -0.00069 0.00000 0.03040 0.03043 2.58856 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.018592 0.001800 NO RMS Displacement 0.008512 0.001200 NO Predicted change in Energy=-1.218678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.077353 -1.016852 1.131820 2 7 0 0.188549 -0.254650 0.512398 3 7 0 1.513085 0.254648 0.849496 4 1 0 1.450531 1.016852 1.520671 5 1 0 -0.483202 0.496541 0.611626 6 1 0 2.055679 -0.496539 1.257775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017517 0.000000 3 N 2.055703 1.458566 0.000000 4 H 2.573245 2.055707 1.017518 0.000000 5 H 1.650961 1.012612 2.024909 2.199184 0.000000 6 H 2.199185 2.024913 1.012612 1.650961 2.801719 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.3072246 24.6747928 22.7777398 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1540197498 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.35D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001609 -0.000948 0.006321 Rot= 1.000000 0.000062 0.000000 -0.000245 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.901429661 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003144662 0.004971874 0.004769830 2 7 0.004052182 -0.007443535 -0.004519904 3 7 -0.001398441 0.007443356 -0.005907432 4 1 0.000482166 -0.004971599 0.005691954 5 1 -0.000015296 -0.000006250 -0.000022301 6 1 0.000024051 0.000006154 -0.000012147 ------------------------------------------------------------------- Cartesian Forces: Max 0.007443535 RMS 0.004077184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008112505 RMS 0.002708790 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 270 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.23D-05 DEPred=-1.22D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 8.4853D-01 1.2012D-01 Trust test= 1.01D+00 RLast= 4.00D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45120 R2 0.00109 0.28320 R3 0.00210 0.00550 0.44456 R4 0.00568 0.00110 0.00210 0.45120 R5 0.00210 0.00550 -0.00097 0.00210 0.44455 A1 -0.00755 0.04343 0.00026 -0.00755 0.00026 A2 0.00272 -0.02657 0.01172 0.00272 0.01173 A3 0.01240 0.06886 0.01331 0.01241 0.01332 A4 -0.00755 0.04343 0.00027 -0.00755 0.00026 A5 0.01240 0.06885 0.01331 0.01241 0.01332 A6 0.00272 -0.02657 0.01173 0.00272 0.01173 D1 -0.01331 -0.05459 -0.00715 -0.01331 -0.00714 D2 -0.00224 -0.00945 -0.00123 -0.00224 -0.00123 D3 -0.00224 -0.00946 -0.00123 -0.00224 -0.00123 D4 0.00883 0.03568 0.00469 0.00883 0.00469 A1 A2 A3 A4 A5 A1 0.16463 A2 -0.01926 0.12514 A3 -0.01147 -0.03914 0.17320 A4 0.00463 -0.01926 -0.01147 0.16463 A5 -0.01148 -0.03914 0.01320 -0.01148 0.17320 A6 -0.01925 -0.03486 -0.03914 -0.01925 -0.03915 D1 0.00025 -0.01082 -0.02129 0.00025 -0.02129 D2 0.00048 -0.00524 -0.00065 0.00048 -0.00065 D3 0.00048 -0.00525 -0.00065 0.00048 -0.00065 D4 0.00071 0.00033 0.01999 0.00071 0.01999 A6 D1 D2 D3 D4 A6 0.12513 D1 -0.01082 0.03996 D2 -0.00524 0.00572 0.00344 D3 -0.00525 0.00573 0.00114 0.00344 D4 0.00033 -0.02621 -0.00344 -0.00345 0.02162 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01298 0.05025 0.12832 0.16000 0.16000 Eigenvalues --- 0.19100 0.37376 0.44376 0.44553 0.44553 Eigenvalues --- 0.463921000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.41224282D-08 EMin= 1.29836936D-02 Quartic linear search produced a step of 0.04846. Iteration 1 RMS(Cart)= 0.00046800 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92283 0.00000 0.00000 -0.00003 -0.00003 1.92280 R2 2.75629 0.00000 -0.00011 -0.00024 -0.00035 2.75594 R3 1.91356 0.00000 -0.00002 -0.00002 -0.00004 1.91352 R4 1.92283 0.00000 0.00000 -0.00003 -0.00003 1.92280 R5 1.91356 0.00000 -0.00002 -0.00002 -0.00004 1.91352 A1 1.93711 -0.00123 0.00022 0.00013 0.00035 1.93747 A2 1.89936 -0.00256 0.00041 -0.00012 0.00029 1.89965 A3 1.89731 -0.00128 0.00015 0.00018 0.00033 1.89764 A4 1.93712 -0.00123 0.00022 0.00013 0.00035 1.93747 A5 1.89732 -0.00128 0.00015 0.00018 0.00033 1.89765 A6 1.89936 -0.00256 0.00041 -0.00012 0.00029 1.89965 D1 -1.58825 0.00811 0.00000 0.00000 -0.00000 -1.58825 D2 0.50016 0.00341 0.00074 0.00004 0.00078 0.50094 D3 0.50015 0.00341 0.00074 0.00004 0.00078 0.50093 D4 2.58856 -0.00130 0.00147 0.00009 0.00156 2.59013 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000978 0.001800 YES RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-6.108930D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4586 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0126 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0126 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.9884 -DE/DX = -0.0012 ! ! A2 A(1,2,5) 108.8252 -DE/DX = -0.0026 ! ! A3 A(3,2,5) 108.708 -DE/DX = -0.0013 ! ! A4 A(2,3,4) 110.9887 -DE/DX = -0.0012 ! ! A5 A(2,3,6) 108.7083 -DE/DX = -0.0013 ! ! A6 A(4,3,6) 108.8251 -DE/DX = -0.0026 ! ! D1 D(1,2,3,4) -91.0001 -DE/DX = 0.0081 ! ! D2 D(1,2,3,6) 28.6569 -DE/DX = 0.0034 ! ! D3 D(5,2,3,4) 28.6567 -DE/DX = 0.0034 ! ! D4 D(5,2,3,6) 148.3137 -DE/DX = -0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00299394 RMS(Int)= 0.00285909 Iteration 2 RMS(Cart)= 0.00001368 RMS(Int)= 0.00285906 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00285906 Iteration 1 RMS(Cart)= 0.00120403 RMS(Int)= 0.00115303 Iteration 2 RMS(Cart)= 0.00048533 RMS(Int)= 0.00128446 Iteration 3 RMS(Cart)= 0.00019591 RMS(Int)= 0.00140016 Iteration 4 RMS(Cart)= 0.00007913 RMS(Int)= 0.00145446 Iteration 5 RMS(Cart)= 0.00003197 RMS(Int)= 0.00147746 Iteration 6 RMS(Cart)= 0.00001292 RMS(Int)= 0.00148692 Iteration 7 RMS(Cart)= 0.00000522 RMS(Int)= 0.00149077 Iteration 8 RMS(Cart)= 0.00000211 RMS(Int)= 0.00149233 Iteration 9 RMS(Cart)= 0.00000085 RMS(Int)= 0.00149296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.076347 -1.012473 1.136258 2 7 0 0.189653 -0.255784 0.510174 3 7 0 1.513178 0.255783 0.847016 4 1 0 1.447526 1.012473 1.524089 5 1 0 -0.481573 0.495723 0.610363 6 1 0 2.054851 -0.495722 1.255887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017504 0.000000 3 N 2.053953 1.458383 0.000000 4 H 2.563788 2.053958 1.017506 0.000000 5 H 1.647856 1.012593 2.023019 2.196212 0.000000 6 H 2.196212 2.023023 1.012593 1.647856 2.798769 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.1517893 24.6834903 22.8153193 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1657817700 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.32D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000755 -0.001393 -0.002963 Rot= 1.000000 0.000092 0.000000 -0.000360 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.901659750 A.U. after 8 cycles NFock= 8 Conv=0.86D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003149774 0.004574528 0.004600171 2 7 0.003679138 -0.007422028 -0.004134483 3 7 -0.001255064 0.007421750 -0.005390514 4 1 0.000567819 -0.004574186 0.005545328 5 1 -0.000142933 0.000225675 -0.000366787 6 1 0.000300814 -0.000225738 -0.000253714 ------------------------------------------------------------------- Cartesian Forces: Max 0.007422028 RMS 0.003914706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007585614 RMS 0.002549928 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 271 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45120 R2 0.00109 0.28320 R3 0.00210 0.00550 0.44456 R4 0.00568 0.00110 0.00210 0.45120 R5 0.00210 0.00550 -0.00097 0.00210 0.44455 A1 -0.00755 0.04343 0.00026 -0.00755 0.00026 A2 0.00272 -0.02657 0.01172 0.00272 0.01173 A3 0.01240 0.06886 0.01331 0.01241 0.01332 A4 -0.00755 0.04343 0.00027 -0.00755 0.00026 A5 0.01240 0.06885 0.01331 0.01241 0.01332 A6 0.00272 -0.02657 0.01173 0.00272 0.01173 D1 -0.01331 -0.05459 -0.00715 -0.01331 -0.00714 D2 -0.00224 -0.00945 -0.00123 -0.00224 -0.00123 D3 -0.00224 -0.00946 -0.00123 -0.00224 -0.00123 D4 0.00883 0.03568 0.00469 0.00883 0.00469 A1 A2 A3 A4 A5 A1 0.16463 A2 -0.01926 0.12514 A3 -0.01147 -0.03914 0.17320 A4 0.00463 -0.01926 -0.01147 0.16463 A5 -0.01148 -0.03914 0.01320 -0.01148 0.17320 A6 -0.01925 -0.03486 -0.03914 -0.01925 -0.03915 D1 0.00025 -0.01082 -0.02129 0.00025 -0.02129 D2 0.00048 -0.00524 -0.00065 0.00048 -0.00065 D3 0.00048 -0.00525 -0.00065 0.00048 -0.00065 D4 0.00071 0.00033 0.01999 0.00071 0.01999 A6 D1 D2 D3 D4 A6 0.12513 D1 -0.01082 0.03996 D2 -0.00524 0.00572 0.00344 D3 -0.00525 0.00573 0.00114 0.00344 D4 0.00033 -0.02621 -0.00344 -0.00345 0.02162 ITU= 0 Eigenvalues --- 0.01303 0.05089 0.12817 0.16000 0.16000 Eigenvalues --- 0.19103 0.37383 0.44378 0.44553 0.44553 Eigenvalues --- 0.463941000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.27491819D-05 EMin= 1.30335844D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00851118 RMS(Int)= 0.00008359 Iteration 2 RMS(Cart)= 0.00006712 RMS(Int)= 0.00002353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002353 Iteration 1 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000681 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000741 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92280 0.00025 0.00000 -0.00000 -0.00000 1.92280 R2 2.75594 0.00055 0.00000 -0.00227 -0.00227 2.75367 R3 1.91352 0.00023 0.00000 -0.00035 -0.00035 1.91318 R4 1.92281 0.00025 0.00000 -0.00000 -0.00000 1.92281 R5 1.91352 0.00023 0.00000 -0.00035 -0.00035 1.91318 A1 1.93477 -0.00095 0.00000 0.00466 0.00463 1.93941 A2 1.89415 -0.00239 0.00000 0.00850 0.00844 1.90259 A3 1.89483 -0.00109 0.00000 0.00322 0.00319 1.89802 A4 1.93478 -0.00095 0.00000 0.00466 0.00463 1.93941 A5 1.89484 -0.00109 0.00000 0.00322 0.00319 1.89803 A6 1.89415 -0.00239 0.00000 0.00850 0.00844 1.90259 D1 -1.57080 0.00759 0.00000 0.00000 0.00000 -1.57080 D2 0.50825 0.00341 0.00000 0.01520 0.01521 0.52346 D3 0.50824 0.00341 0.00000 0.01520 0.01521 0.52346 D4 2.58729 -0.00076 0.00000 0.03039 0.03042 2.61771 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.018579 0.001800 NO RMS Displacement 0.008507 0.001200 NO Predicted change in Energy=-1.190381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.080121 -1.013547 1.139425 2 7 0 0.189187 -0.256316 0.515414 3 7 0 1.511082 0.256314 0.851841 4 1 0 1.449327 1.013547 1.528674 5 1 0 -0.482931 0.496003 0.600531 6 1 0 2.060745 -0.496002 1.247900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017504 0.000000 3 N 2.056010 1.457181 0.000000 4 H 2.569014 2.056015 1.017505 0.000000 5 H 1.652696 1.012409 2.024029 2.205203 0.000000 6 H 2.205204 2.024033 1.012409 1.652696 2.805966 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.4690459 24.6974169 22.8057377 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1715944315 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.39D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001614 -0.000888 0.006341 Rot= 1.000000 0.000058 0.000000 -0.000229 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.901671777 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003262897 0.005169720 0.004866683 2 7 0.004220163 -0.007756676 -0.004604002 3 7 -0.001505752 0.007756483 -0.006061595 4 1 0.000539718 -0.005169439 0.005833546 5 1 -0.000015887 -0.000007049 -0.000022527 6 1 0.000024655 0.000006961 -0.000012104 ------------------------------------------------------------------- Cartesian Forces: Max 0.007756676 RMS 0.004219329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008380431 RMS 0.002795233 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 271 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.20D-05 DEPred=-1.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 8.4853D-01 1.1998D-01 Trust test= 1.01D+00 RLast= 4.00D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45125 R2 0.00120 0.28345 R3 0.00214 0.00558 0.44458 R4 0.00573 0.00121 0.00213 0.45125 R5 0.00213 0.00558 -0.00095 0.00213 0.44457 A1 -0.00757 0.04338 0.00023 -0.00757 0.00023 A2 0.00275 -0.02651 0.01174 0.00275 0.01174 A3 0.01227 0.06857 0.01318 0.01227 0.01319 A4 -0.00757 0.04338 0.00023 -0.00757 0.00023 A5 0.01227 0.06856 0.01318 0.01227 0.01319 A6 0.00275 -0.02651 0.01174 0.00275 0.01175 D1 -0.01331 -0.05461 -0.00712 -0.01332 -0.00711 D2 -0.00223 -0.00945 -0.00122 -0.00223 -0.00122 D3 -0.00223 -0.00945 -0.00122 -0.00224 -0.00122 D4 0.00885 0.03572 0.00468 0.00885 0.00467 A1 A2 A3 A4 A5 A1 0.16449 A2 -0.01931 0.12515 A3 -0.01173 -0.03929 0.17289 A4 0.00449 -0.01931 -0.01173 0.16449 A5 -0.01174 -0.03929 0.01290 -0.01174 0.17290 A6 -0.01930 -0.03486 -0.03929 -0.01930 -0.03930 D1 0.00052 -0.01076 -0.02071 0.00052 -0.02071 D2 0.00052 -0.00523 -0.00057 0.00052 -0.00057 D3 0.00052 -0.00523 -0.00057 0.00052 -0.00057 D4 0.00052 0.00029 0.01956 0.00052 0.01956 A6 D1 D2 D3 D4 A6 0.12514 D1 -0.01076 0.03947 D2 -0.00523 0.00565 0.00343 D3 -0.00523 0.00565 0.00113 0.00343 D4 0.00029 -0.02587 -0.00339 -0.00339 0.02138 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01266 0.04984 0.12855 0.16000 0.16000 Eigenvalues --- 0.19122 0.37335 0.44373 0.44553 0.44553 Eigenvalues --- 0.463971000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.55980323D-08 EMin= 1.26609608D-02 Quartic linear search produced a step of 0.04995. Iteration 1 RMS(Cart)= 0.00048277 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92280 0.00000 -0.00000 -0.00003 -0.00003 1.92277 R2 2.75367 0.00000 -0.00011 -0.00024 -0.00036 2.75332 R3 1.91318 0.00000 -0.00002 -0.00002 -0.00004 1.91314 R4 1.92281 0.00000 -0.00000 -0.00003 -0.00003 1.92278 R5 1.91318 0.00000 -0.00002 -0.00002 -0.00004 1.91314 A1 1.93941 -0.00127 0.00023 0.00013 0.00036 1.93977 A2 1.90259 -0.00262 0.00042 -0.00012 0.00029 1.90289 A3 1.89802 -0.00132 0.00016 0.00018 0.00034 1.89836 A4 1.93941 -0.00127 0.00023 0.00013 0.00036 1.93978 A5 1.89803 -0.00132 0.00016 0.00018 0.00034 1.89837 A6 1.90259 -0.00262 0.00042 -0.00012 0.00029 1.90289 D1 -1.57080 0.00838 0.00000 0.00000 -0.00000 -1.57080 D2 0.52346 0.00351 0.00076 0.00005 0.00081 0.52427 D3 0.52346 0.00351 0.00076 0.00005 0.00081 0.52426 D4 2.61771 -0.00136 0.00152 0.00009 0.00161 2.61933 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001007 0.001800 YES RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-6.405317D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4572 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0124 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0124 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.1199 -DE/DX = -0.0013 ! ! A2 A(1,2,5) 109.0106 -DE/DX = -0.0026 ! ! A3 A(3,2,5) 108.7486 -DE/DX = -0.0013 ! ! A4 A(2,3,4) 111.1202 -DE/DX = -0.0013 ! ! A5 A(2,3,6) 108.7489 -DE/DX = -0.0013 ! ! A6 A(4,3,6) 109.0105 -DE/DX = -0.0026 ! ! D1 D(1,2,3,4) -90.0001 -DE/DX = 0.0084 ! ! D2 D(1,2,3,6) 29.9921 -DE/DX = 0.0035 ! ! D3 D(5,2,3,4) 29.9918 -DE/DX = 0.0035 ! ! D4 D(5,2,3,6) 149.9839 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00299396 RMS(Int)= 0.00285449 Iteration 2 RMS(Cart)= 0.00001366 RMS(Int)= 0.00285446 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00285446 Iteration 1 RMS(Cart)= 0.00120019 RMS(Int)= 0.00114751 Iteration 2 RMS(Cart)= 0.00048225 RMS(Int)= 0.00127818 Iteration 3 RMS(Cart)= 0.00019405 RMS(Int)= 0.00139281 Iteration 4 RMS(Cart)= 0.00007813 RMS(Int)= 0.00144642 Iteration 5 RMS(Cart)= 0.00003146 RMS(Int)= 0.00146905 Iteration 6 RMS(Cart)= 0.00001267 RMS(Int)= 0.00147833 Iteration 7 RMS(Cart)= 0.00000510 RMS(Int)= 0.00148209 Iteration 8 RMS(Cart)= 0.00000206 RMS(Int)= 0.00148361 Iteration 9 RMS(Cart)= 0.00000083 RMS(Int)= 0.00148422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.079130 -1.009142 1.143830 2 7 0 0.190297 -0.257463 0.513216 3 7 0 1.511159 0.257461 0.849380 4 1 0 1.446351 1.009143 1.532070 5 1 0 -0.481328 0.495165 0.599267 6 1 0 2.059940 -0.495164 1.246023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017491 0.000000 3 N 2.054265 1.456993 0.000000 4 H 2.559550 2.054270 1.017492 0.000000 5 H 1.649622 1.012390 2.022142 2.202326 0.000000 6 H 2.202326 2.022146 1.012390 1.649622 2.803050 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.3135541 24.7061824 22.8434003 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1833777374 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.36D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000748 -0.001412 -0.002935 Rot= 1.000000 0.000093 0.000000 -0.000365 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.901909222 A.U. after 8 cycles NFock= 8 Conv=0.89D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003266276 0.004773939 0.004699427 2 7 0.003844021 -0.007726174 -0.004227056 3 7 -0.001355595 0.007725933 -0.005550674 4 1 0.000622672 -0.004773636 0.005688220 5 1 -0.000142671 0.000219189 -0.000361080 6 1 0.000297849 -0.000219250 -0.000248836 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726174 RMS 0.004056190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007855567 RMS 0.002636705 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 272 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45125 R2 0.00120 0.28345 R3 0.00214 0.00558 0.44458 R4 0.00573 0.00121 0.00213 0.45125 R5 0.00213 0.00558 -0.00095 0.00213 0.44457 A1 -0.00757 0.04338 0.00023 -0.00757 0.00023 A2 0.00275 -0.02651 0.01174 0.00275 0.01174 A3 0.01227 0.06857 0.01318 0.01227 0.01319 A4 -0.00757 0.04338 0.00023 -0.00757 0.00023 A5 0.01227 0.06856 0.01318 0.01227 0.01319 A6 0.00275 -0.02651 0.01174 0.00275 0.01175 D1 -0.01331 -0.05461 -0.00712 -0.01332 -0.00711 D2 -0.00223 -0.00945 -0.00122 -0.00223 -0.00122 D3 -0.00223 -0.00945 -0.00122 -0.00224 -0.00122 D4 0.00885 0.03572 0.00468 0.00885 0.00467 A1 A2 A3 A4 A5 A1 0.16449 A2 -0.01931 0.12515 A3 -0.01173 -0.03929 0.17289 A4 0.00449 -0.01931 -0.01173 0.16449 A5 -0.01174 -0.03929 0.01290 -0.01174 0.17290 A6 -0.01930 -0.03486 -0.03929 -0.01930 -0.03930 D1 0.00052 -0.01076 -0.02071 0.00052 -0.02071 D2 0.00052 -0.00523 -0.00057 0.00052 -0.00057 D3 0.00052 -0.00523 -0.00057 0.00052 -0.00057 D4 0.00052 0.00029 0.01956 0.00052 0.01956 A6 D1 D2 D3 D4 A6 0.12514 D1 -0.01076 0.03947 D2 -0.00523 0.00565 0.00343 D3 -0.00523 0.00565 0.00113 0.00343 D4 0.00029 -0.02587 -0.00339 -0.00339 0.02138 ITU= 0 Eigenvalues --- 0.01271 0.05048 0.12841 0.16000 0.16000 Eigenvalues --- 0.19125 0.37343 0.44375 0.44553 0.44553 Eigenvalues --- 0.463991000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.21256535D-05 EMin= 1.27087734D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00849813 RMS(Int)= 0.00008338 Iteration 2 RMS(Cart)= 0.00006713 RMS(Int)= 0.00002369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002369 Iteration 1 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000740 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92278 0.00025 0.00000 -0.00000 -0.00000 1.92278 R2 2.75332 0.00055 0.00000 -0.00229 -0.00229 2.75102 R3 1.91314 0.00023 0.00000 -0.00034 -0.00034 1.91280 R4 1.92278 0.00025 0.00000 -0.00000 -0.00000 1.92278 R5 1.91314 0.00023 0.00000 -0.00034 -0.00034 1.91280 A1 1.93708 -0.00100 0.00000 0.00465 0.00462 1.94170 A2 1.89743 -0.00246 0.00000 0.00840 0.00834 1.90578 A3 1.89555 -0.00113 0.00000 0.00324 0.00321 1.89876 A4 1.93708 -0.00100 0.00000 0.00465 0.00462 1.94171 A5 1.89555 -0.00113 0.00000 0.00324 0.00321 1.89877 A6 1.89743 -0.00246 0.00000 0.00840 0.00834 1.90578 D1 -1.55334 0.00786 0.00000 0.00000 0.00000 -1.55334 D2 0.53156 0.00351 0.00000 0.01518 0.01519 0.54675 D3 0.53155 0.00351 0.00000 0.01518 0.01519 0.54674 D4 2.61646 -0.00083 0.00000 0.03035 0.03038 2.64684 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.018544 0.001800 NO RMS Displacement 0.008493 0.001200 NO Predicted change in Energy=-1.160615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.082954 -1.010168 1.146978 2 7 0 0.189817 -0.257939 0.518462 3 7 0 1.509071 0.257938 0.854218 4 1 0 1.448205 1.010169 1.536663 5 1 0 -0.482595 0.495315 0.589454 6 1 0 2.065745 -0.495314 1.238010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017489 0.000000 3 N 2.056294 1.455779 0.000000 4 H 2.564773 2.056300 1.017491 0.000000 5 H 1.654395 1.012210 2.023162 2.211396 0.000000 6 H 2.211395 2.023166 1.012210 1.654396 2.809984 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.6340543 24.7195786 22.8347951 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1894119151 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.43D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001616 -0.000827 0.006352 Rot= 1.000000 0.000054 0.000000 -0.000214 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.901920946 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003375066 0.005358630 0.004949704 2 7 0.004381507 -0.008057796 -0.004674499 3 7 -0.001613746 0.008057597 -0.006200658 4 1 0.000598547 -0.005358356 0.005960123 5 1 -0.000016411 -0.000007822 -0.000022666 6 1 0.000025169 0.000007746 -0.000012003 ------------------------------------------------------------------- Cartesian Forces: Max 0.008057796 RMS 0.004353507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008631493 RMS 0.002875848 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 272 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.17D-05 DEPred=-1.16D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-02 DXNew= 8.4853D-01 1.1972D-01 Trust test= 1.01D+00 RLast= 3.99D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45131 R2 0.00132 0.28368 R3 0.00217 0.00565 0.44460 R4 0.00578 0.00133 0.00217 0.45131 R5 0.00217 0.00565 -0.00093 0.00217 0.44459 A1 -0.00759 0.04332 0.00019 -0.00760 0.00019 A2 0.00278 -0.02645 0.01175 0.00278 0.01176 A3 0.01212 0.06825 0.01304 0.01213 0.01304 A4 -0.00759 0.04332 0.00019 -0.00760 0.00019 A5 0.01213 0.06824 0.01304 0.01213 0.01304 A6 0.00278 -0.02645 0.01176 0.00278 0.01176 D1 -0.01332 -0.05459 -0.00707 -0.01332 -0.00707 D2 -0.00223 -0.00943 -0.00121 -0.00223 -0.00121 D3 -0.00223 -0.00943 -0.00121 -0.00223 -0.00121 D4 0.00886 0.03573 0.00466 0.00886 0.00465 A1 A2 A3 A4 A5 A1 0.16435 A2 -0.01935 0.12516 A3 -0.01200 -0.03943 0.17257 A4 0.00435 -0.01935 -0.01200 0.16435 A5 -0.01200 -0.03944 0.01257 -0.01200 0.17258 A6 -0.01934 -0.03485 -0.03944 -0.01935 -0.03945 D1 0.00081 -0.01070 -0.02009 0.00081 -0.02009 D2 0.00056 -0.00522 -0.00049 0.00056 -0.00049 D3 0.00057 -0.00522 -0.00049 0.00057 -0.00049 D4 0.00032 0.00026 0.01911 0.00032 0.01911 A6 D1 D2 D3 D4 A6 0.12515 D1 -0.01070 0.03893 D2 -0.00522 0.00556 0.00341 D3 -0.00522 0.00556 0.00112 0.00342 D4 0.00026 -0.02550 -0.00333 -0.00333 0.02114 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01235 0.04943 0.12880 0.16000 0.16000 Eigenvalues --- 0.19146 0.37288 0.44370 0.44553 0.44553 Eigenvalues --- 0.464031000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.69493430D-08 EMin= 1.23469968D-02 Quartic linear search produced a step of 0.05133. Iteration 1 RMS(Cart)= 0.00049616 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92278 0.00000 -0.00000 -0.00003 -0.00003 1.92274 R2 2.75102 0.00000 -0.00012 -0.00025 -0.00036 2.75066 R3 1.91280 0.00000 -0.00002 -0.00002 -0.00004 1.91276 R4 1.92278 0.00000 -0.00000 -0.00003 -0.00003 1.92275 R5 1.91280 0.00000 -0.00002 -0.00002 -0.00004 1.91276 A1 1.94170 -0.00131 0.00024 0.00014 0.00037 1.94207 A2 1.90578 -0.00268 0.00043 -0.00013 0.00030 1.90607 A3 1.89876 -0.00136 0.00017 0.00019 0.00035 1.89911 A4 1.94171 -0.00131 0.00024 0.00014 0.00037 1.94208 A5 1.89877 -0.00136 0.00017 0.00019 0.00035 1.89912 A6 1.90578 -0.00268 0.00043 -0.00013 0.00030 1.90607 D1 -1.55334 0.00863 0.00000 0.00000 -0.00000 -1.55334 D2 0.54675 0.00361 0.00078 0.00005 0.00083 0.54758 D3 0.54674 0.00361 0.00078 0.00005 0.00083 0.54757 D4 2.64684 -0.00141 0.00156 0.00010 0.00166 2.64850 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001033 0.001800 YES RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-6.669706D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4558 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0122 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0122 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.2511 -DE/DX = -0.0013 ! ! A2 A(1,2,5) 109.193 -DE/DX = -0.0027 ! ! A3 A(3,2,5) 108.7912 -DE/DX = -0.0014 ! ! A4 A(2,3,4) 111.2515 -DE/DX = -0.0013 ! ! A5 A(2,3,6) 108.7915 -DE/DX = -0.0014 ! ! A6 A(4,3,6) 109.1929 -DE/DX = -0.0027 ! ! D1 D(1,2,3,4) -89.0001 -DE/DX = 0.0086 ! ! D2 D(1,2,3,6) 31.3265 -DE/DX = 0.0036 ! ! D3 D(5,2,3,4) 31.3262 -DE/DX = 0.0036 ! ! D4 D(5,2,3,6) 151.6528 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00299384 RMS(Int)= 0.00284984 Iteration 2 RMS(Cart)= 0.00001365 RMS(Int)= 0.00284981 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00284981 Iteration 1 RMS(Cart)= 0.00119626 RMS(Int)= 0.00114195 Iteration 2 RMS(Cart)= 0.00047912 RMS(Int)= 0.00127185 Iteration 3 RMS(Cart)= 0.00019217 RMS(Int)= 0.00138541 Iteration 4 RMS(Cart)= 0.00007712 RMS(Int)= 0.00143833 Iteration 5 RMS(Cart)= 0.00003096 RMS(Int)= 0.00146060 Iteration 6 RMS(Cart)= 0.00001243 RMS(Int)= 0.00146969 Iteration 7 RMS(Cart)= 0.00000499 RMS(Int)= 0.00147337 Iteration 8 RMS(Cart)= 0.00000200 RMS(Int)= 0.00147484 Iteration 9 RMS(Cart)= 0.00000080 RMS(Int)= 0.00147544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.081978 -1.005739 1.151351 2 7 0 0.190932 -0.259099 0.516288 3 7 0 1.509132 0.259098 0.851775 4 1 0 1.445258 1.005740 1.540037 5 1 0 -0.481017 0.494456 0.588190 6 1 0 2.064962 -0.494456 1.236145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017475 0.000000 3 N 2.054554 1.455587 0.000000 4 H 2.555304 2.054560 1.017477 0.000000 5 H 1.651353 1.012191 2.021278 2.208610 0.000000 6 H 2.208609 2.021281 1.012191 1.651354 2.807099 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.4784313 24.7284035 22.8725328 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2012101777 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.40D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000741 -0.001430 -0.002909 Rot= 1.000000 0.000094 0.000000 -0.000369 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.902165217 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003376769 0.004964331 0.004784745 2 7 0.004001952 -0.008018615 -0.004306135 3 7 -0.001456476 0.008018423 -0.005695659 4 1 0.000678903 -0.004964077 0.005816025 5 1 -0.000142420 0.000212845 -0.000355188 6 1 0.000294811 -0.000212907 -0.000243789 ------------------------------------------------------------------- Cartesian Forces: Max 0.008018615 RMS 0.004189717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008108574 RMS 0.002717693 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 273 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45131 R2 0.00132 0.28368 R3 0.00217 0.00565 0.44460 R4 0.00578 0.00133 0.00217 0.45131 R5 0.00217 0.00565 -0.00093 0.00217 0.44459 A1 -0.00759 0.04332 0.00019 -0.00760 0.00019 A2 0.00278 -0.02645 0.01175 0.00278 0.01176 A3 0.01212 0.06825 0.01304 0.01213 0.01304 A4 -0.00759 0.04332 0.00019 -0.00760 0.00019 A5 0.01213 0.06824 0.01304 0.01213 0.01304 A6 0.00278 -0.02645 0.01176 0.00278 0.01176 D1 -0.01332 -0.05459 -0.00707 -0.01332 -0.00707 D2 -0.00223 -0.00943 -0.00121 -0.00223 -0.00121 D3 -0.00223 -0.00943 -0.00121 -0.00223 -0.00121 D4 0.00886 0.03573 0.00466 0.00886 0.00465 A1 A2 A3 A4 A5 A1 0.16435 A2 -0.01935 0.12516 A3 -0.01200 -0.03943 0.17257 A4 0.00435 -0.01935 -0.01200 0.16435 A5 -0.01200 -0.03944 0.01257 -0.01200 0.17258 A6 -0.01934 -0.03485 -0.03944 -0.01935 -0.03945 D1 0.00081 -0.01070 -0.02009 0.00081 -0.02009 D2 0.00056 -0.00522 -0.00049 0.00056 -0.00049 D3 0.00057 -0.00522 -0.00049 0.00057 -0.00049 D4 0.00032 0.00026 0.01911 0.00032 0.01911 A6 D1 D2 D3 D4 A6 0.12515 D1 -0.01070 0.03893 D2 -0.00522 0.00556 0.00341 D3 -0.00522 0.00556 0.00112 0.00342 D4 0.00026 -0.02550 -0.00333 -0.00333 0.02114 ITU= 0 Eigenvalues --- 0.01239 0.05008 0.12866 0.16000 0.16000 Eigenvalues --- 0.19149 0.37296 0.44371 0.44553 0.44553 Eigenvalues --- 0.464051000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.14791378D-05 EMin= 1.23927087D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00847621 RMS(Int)= 0.00008299 Iteration 2 RMS(Cart)= 0.00006698 RMS(Int)= 0.00002380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002380 Iteration 1 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000738 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92275 0.00025 0.00000 -0.00001 -0.00001 1.92274 R2 2.75066 0.00055 0.00000 -0.00231 -0.00231 2.74835 R3 1.91276 0.00023 0.00000 -0.00033 -0.00033 1.91244 R4 1.92275 0.00025 0.00000 -0.00001 -0.00001 1.92275 R5 1.91276 0.00023 0.00000 -0.00033 -0.00033 1.91244 A1 1.93938 -0.00105 0.00000 0.00463 0.00460 1.94398 A2 1.90066 -0.00252 0.00000 0.00829 0.00824 1.90889 A3 1.89630 -0.00118 0.00000 0.00327 0.00324 1.89954 A4 1.93938 -0.00105 0.00000 0.00463 0.00460 1.94399 A5 1.89630 -0.00118 0.00000 0.00327 0.00324 1.89954 A6 1.90066 -0.00252 0.00000 0.00829 0.00824 1.90889 D1 -1.53589 0.00811 0.00000 0.00000 0.00000 -1.53589 D2 0.55486 0.00361 0.00000 0.01514 0.01515 0.57001 D3 0.55485 0.00361 0.00000 0.01514 0.01515 0.57000 D4 2.64560 -0.00089 0.00000 0.03028 0.03031 2.67590 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.018485 0.001800 NO RMS Displacement 0.008471 0.001200 NO Predicted change in Energy=-1.129470D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.085850 -1.006716 1.154476 2 7 0 0.190437 -0.259521 0.521534 3 7 0 1.507059 0.259520 0.856619 4 1 0 1.447165 1.006717 1.544632 5 1 0 -0.482194 0.494476 0.578408 6 1 0 2.070672 -0.494476 1.228116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017473 0.000000 3 N 2.056557 1.454365 0.000000 4 H 2.560521 2.056563 1.017474 0.000000 5 H 1.656055 1.012017 2.022309 2.217748 0.000000 6 H 2.217746 2.022312 1.012017 1.656056 2.813764 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.8018616 24.7411586 22.8648456 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2074132285 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.47D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001617 -0.000766 0.006356 Rot= 1.000000 0.000050 0.000000 -0.000198 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.902176623 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003480668 0.005537775 0.005018728 2 7 0.004535456 -0.008345517 -0.004731302 3 7 -0.001721810 0.008345326 -0.006324170 4 1 0.000658292 -0.005537517 0.006071292 5 1 -0.000016855 -0.000008562 -0.000022709 6 1 0.000025586 0.000008495 -0.000011840 ------------------------------------------------------------------- Cartesian Forces: Max 0.008345517 RMS 0.004479192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008864719 RMS 0.002950337 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 273 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.14D-05 DEPred=-1.13D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 8.4853D-01 1.1933D-01 Trust test= 1.01D+00 RLast= 3.98D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45137 R2 0.00144 0.28388 R3 0.00221 0.00572 0.44462 R4 0.00585 0.00144 0.00221 0.45138 R5 0.00221 0.00571 -0.00091 0.00221 0.44461 A1 -0.00761 0.04325 0.00015 -0.00762 0.00015 A2 0.00281 -0.02639 0.01177 0.00282 0.01177 A3 0.01197 0.06789 0.01288 0.01197 0.01289 A4 -0.00761 0.04325 0.00015 -0.00762 0.00015 A5 0.01197 0.06789 0.01289 0.01198 0.01289 A6 0.00281 -0.02639 0.01177 0.00282 0.01178 D1 -0.01332 -0.05452 -0.00702 -0.01332 -0.00702 D2 -0.00222 -0.00940 -0.00119 -0.00222 -0.00119 D3 -0.00222 -0.00940 -0.00119 -0.00222 -0.00119 D4 0.00889 0.03572 0.00464 0.00889 0.00463 A1 A2 A3 A4 A5 A1 0.16420 A2 -0.01939 0.12517 A3 -0.01227 -0.03958 0.17223 A4 0.00420 -0.01939 -0.01228 0.16420 A5 -0.01228 -0.03958 0.01224 -0.01228 0.17224 A6 -0.01938 -0.03483 -0.03959 -0.01938 -0.03959 D1 0.00111 -0.01065 -0.01944 0.00111 -0.01944 D2 0.00061 -0.00520 -0.00040 0.00061 -0.00040 D3 0.00062 -0.00521 -0.00040 0.00062 -0.00040 D4 0.00011 0.00024 0.01863 0.00011 0.01864 A6 D1 D2 D3 D4 A6 0.12516 D1 -0.01065 0.03834 D2 -0.00520 0.00546 0.00340 D3 -0.00520 0.00546 0.00110 0.00340 D4 0.00024 -0.02512 -0.00326 -0.00326 0.02089 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01204 0.04901 0.12905 0.16000 0.16000 Eigenvalues --- 0.19171 0.37235 0.44366 0.44553 0.44553 Eigenvalues --- 0.464101000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.81364553D-08 EMin= 1.20430488D-02 Quartic linear search produced a step of 0.05258. Iteration 1 RMS(Cart)= 0.00050777 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92274 0.00000 -0.00000 -0.00003 -0.00003 1.92271 R2 2.74835 0.00000 -0.00012 -0.00025 -0.00037 2.74798 R3 1.91244 0.00000 -0.00002 -0.00002 -0.00004 1.91240 R4 1.92275 0.00000 -0.00000 -0.00003 -0.00003 1.92271 R5 1.91244 0.00000 -0.00002 -0.00002 -0.00004 1.91240 A1 1.94398 -0.00134 0.00024 0.00014 0.00038 1.94436 A2 1.90889 -0.00273 0.00043 -0.00013 0.00030 1.90919 A3 1.89954 -0.00140 0.00017 0.00019 0.00036 1.89990 A4 1.94399 -0.00134 0.00024 0.00014 0.00038 1.94437 A5 1.89954 -0.00140 0.00017 0.00019 0.00036 1.89990 A6 1.90889 -0.00273 0.00043 -0.00013 0.00030 1.90919 D1 -1.53589 0.00886 0.00000 0.00000 -0.00000 -1.53589 D2 0.57001 0.00370 0.00080 0.00005 0.00085 0.57086 D3 0.57000 0.00370 0.00080 0.00005 0.00085 0.57085 D4 2.67590 -0.00147 0.00159 0.00010 0.00170 2.67760 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001055 0.001800 YES RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-6.892393D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4544 -DE/DX = 0.0 ! ! R3 R(2,5) 1.012 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.012 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3819 -DE/DX = -0.0013 ! ! A2 A(1,2,5) 109.3716 -DE/DX = -0.0027 ! ! A3 A(3,2,5) 108.8355 -DE/DX = -0.0014 ! ! A4 A(2,3,4) 111.3823 -DE/DX = -0.0013 ! ! A5 A(2,3,6) 108.8358 -DE/DX = -0.0014 ! ! A6 A(4,3,6) 109.3716 -DE/DX = -0.0027 ! ! D1 D(1,2,3,4) -88.0001 -DE/DX = 0.0089 ! ! D2 D(1,2,3,6) 32.6592 -DE/DX = 0.0037 ! ! D3 D(5,2,3,4) 32.6588 -DE/DX = 0.0037 ! ! D4 D(5,2,3,6) 153.318 -DE/DX = -0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00299357 RMS(Int)= 0.00284516 Iteration 2 RMS(Cart)= 0.00001363 RMS(Int)= 0.00284513 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00284513 Iteration 1 RMS(Cart)= 0.00119225 RMS(Int)= 0.00113637 Iteration 2 RMS(Cart)= 0.00047596 RMS(Int)= 0.00126551 Iteration 3 RMS(Cart)= 0.00019029 RMS(Int)= 0.00137799 Iteration 4 RMS(Cart)= 0.00007612 RMS(Int)= 0.00143022 Iteration 5 RMS(Cart)= 0.00003046 RMS(Int)= 0.00145212 Iteration 6 RMS(Cart)= 0.00001219 RMS(Int)= 0.00146104 Iteration 7 RMS(Cart)= 0.00000488 RMS(Int)= 0.00146463 Iteration 8 RMS(Cart)= 0.00000195 RMS(Int)= 0.00146607 Iteration 9 RMS(Cart)= 0.00000078 RMS(Int)= 0.00146665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.084888 -1.002264 1.158814 2 7 0 0.191557 -0.260693 0.519382 3 7 0 1.507104 0.260692 0.854194 4 1 0 1.444246 1.002265 1.547983 5 1 0 -0.480640 0.493597 0.577147 6 1 0 2.069910 -0.493597 1.226266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017458 0.000000 3 N 2.054821 1.454169 0.000000 4 H 2.551046 2.054827 1.017459 0.000000 5 H 1.653044 1.011998 2.020428 2.215052 0.000000 6 H 2.215049 2.020430 1.011998 1.653045 2.810909 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.6460109 24.7500323 22.9026490 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2192186359 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.44D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000734 -0.001447 -0.002883 Rot= 1.000000 0.000095 0.000000 -0.000374 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.902427164 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003480744 0.005144867 0.004855956 2 7 0.004152174 -0.008297963 -0.004371580 3 7 -0.001557119 0.008297828 -0.005824978 4 1 0.000736150 -0.005144666 0.005928347 5 1 -0.000142174 0.000206660 -0.000349143 6 1 0.000291712 -0.000206727 -0.000238603 ------------------------------------------------------------------- Cartesian Forces: Max 0.008297963 RMS 0.004314744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008343642 RMS 0.002792580 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 274 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45137 R2 0.00144 0.28388 R3 0.00221 0.00572 0.44462 R4 0.00585 0.00144 0.00221 0.45138 R5 0.00221 0.00571 -0.00091 0.00221 0.44461 A1 -0.00761 0.04325 0.00015 -0.00762 0.00015 A2 0.00281 -0.02639 0.01177 0.00282 0.01177 A3 0.01197 0.06789 0.01288 0.01197 0.01289 A4 -0.00761 0.04325 0.00015 -0.00762 0.00015 A5 0.01197 0.06789 0.01289 0.01198 0.01289 A6 0.00281 -0.02639 0.01177 0.00282 0.01178 D1 -0.01332 -0.05452 -0.00702 -0.01332 -0.00702 D2 -0.00222 -0.00940 -0.00119 -0.00222 -0.00119 D3 -0.00222 -0.00940 -0.00119 -0.00222 -0.00119 D4 0.00889 0.03572 0.00464 0.00889 0.00463 A1 A2 A3 A4 A5 A1 0.16420 A2 -0.01939 0.12517 A3 -0.01227 -0.03958 0.17223 A4 0.00420 -0.01939 -0.01228 0.16420 A5 -0.01228 -0.03958 0.01224 -0.01228 0.17224 A6 -0.01938 -0.03483 -0.03959 -0.01938 -0.03959 D1 0.00111 -0.01065 -0.01944 0.00111 -0.01944 D2 0.00061 -0.00520 -0.00040 0.00061 -0.00040 D3 0.00062 -0.00521 -0.00040 0.00062 -0.00040 D4 0.00011 0.00024 0.01863 0.00011 0.01864 A6 D1 D2 D3 D4 A6 0.12516 D1 -0.01065 0.03834 D2 -0.00520 0.00546 0.00340 D3 -0.00520 0.00546 0.00110 0.00340 D4 0.00024 -0.02512 -0.00326 -0.00326 0.02089 ITU= 0 Eigenvalues --- 0.01209 0.04967 0.12891 0.16000 0.16000 Eigenvalues --- 0.19174 0.37243 0.44367 0.44553 0.44553 Eigenvalues --- 0.464111000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.08118860D-05 EMin= 1.20866463D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00844467 RMS(Int)= 0.00008241 Iteration 2 RMS(Cart)= 0.00006667 RMS(Int)= 0.00002386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002386 Iteration 1 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000674 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000733 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92272 0.00025 0.00000 -0.00001 -0.00001 1.92271 R2 2.74798 0.00055 0.00000 -0.00232 -0.00232 2.74566 R3 1.91240 0.00023 0.00000 -0.00032 -0.00032 1.91208 R4 1.92272 0.00025 0.00000 -0.00001 -0.00001 1.92271 R5 1.91240 0.00023 0.00000 -0.00032 -0.00032 1.91208 A1 1.94167 -0.00109 0.00000 0.00461 0.00458 1.94625 A2 1.90382 -0.00258 0.00000 0.00817 0.00812 1.91194 A3 1.89708 -0.00122 0.00000 0.00329 0.00326 1.90034 A4 1.94167 -0.00109 0.00000 0.00461 0.00458 1.94625 A5 1.89708 -0.00122 0.00000 0.00329 0.00326 1.90034 A6 1.90382 -0.00258 0.00000 0.00817 0.00812 1.91194 D1 -1.51844 0.00834 0.00000 0.00000 0.00000 -1.51844 D2 0.57812 0.00369 0.00000 0.01508 0.01510 0.59322 D3 0.57811 0.00369 0.00000 0.01508 0.01510 0.59321 D4 2.67467 -0.00096 0.00000 0.03017 0.03019 2.70487 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.018400 0.001800 NO RMS Displacement 0.008440 0.001200 NO Predicted change in Energy=-1.097034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.088802 -1.003190 1.161910 2 7 0 0.191047 -0.261060 0.524619 3 7 0 1.505048 0.261059 0.859038 4 1 0 1.446205 1.003192 1.552574 5 1 0 -0.481727 0.493488 0.567410 6 1 0 2.075518 -0.493489 1.218233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017454 0.000000 3 N 2.056798 1.452943 0.000000 4 H 2.556254 2.056804 1.017455 0.000000 5 H 1.657669 1.011830 2.021472 2.224245 0.000000 6 H 2.224242 2.021473 1.011830 1.657671 2.817303 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.9719941 24.7620378 22.8958157 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2255353900 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.51D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001616 -0.000704 0.006350 Rot= 1.000000 0.000046 0.000000 -0.000182 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.902438238 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003579225 0.005706352 0.005073652 2 7 0.004681268 -0.008618488 -0.004774384 3 7 -0.001829304 0.008618315 -0.006431729 4 1 0.000718584 -0.005706122 0.006166723 5 1 -0.000017217 -0.000009248 -0.000022644 6 1 0.000025895 0.000009191 -0.000011618 ------------------------------------------------------------------- Cartesian Forces: Max 0.008618488 RMS 0.004595879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009079178 RMS 0.003018423 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 274 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.11D-05 DEPred=-1.10D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 8.4853D-01 1.1880D-01 Trust test= 1.01D+00 RLast= 3.96D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45144 R2 0.00155 0.28406 R3 0.00225 0.00578 0.44463 R4 0.00592 0.00156 0.00225 0.45145 R5 0.00225 0.00577 -0.00089 0.00225 0.44463 A1 -0.00763 0.04316 0.00011 -0.00764 0.00011 A2 0.00286 -0.02632 0.01179 0.00286 0.01180 A3 0.01181 0.06750 0.01272 0.01181 0.01272 A4 -0.00763 0.04316 0.00011 -0.00764 0.00011 A5 0.01181 0.06750 0.01272 0.01182 0.01272 A6 0.00286 -0.02633 0.01180 0.00286 0.01180 D1 -0.01332 -0.05442 -0.00695 -0.01332 -0.00695 D2 -0.00220 -0.00936 -0.00117 -0.00221 -0.00118 D3 -0.00221 -0.00936 -0.00117 -0.00221 -0.00117 D4 0.00891 0.03570 0.00461 0.00891 0.00461 A1 A2 A3 A4 A5 A1 0.16406 A2 -0.01942 0.12520 A3 -0.01256 -0.03973 0.17189 A4 0.00406 -0.01943 -0.01256 0.16406 A5 -0.01256 -0.03973 0.01189 -0.01256 0.17190 A6 -0.01941 -0.03481 -0.03973 -0.01942 -0.03974 D1 0.00142 -0.01061 -0.01876 0.00142 -0.01877 D2 0.00066 -0.00519 -0.00031 0.00066 -0.00031 D3 0.00067 -0.00519 -0.00031 0.00067 -0.00031 D4 -0.00009 0.00023 0.01814 -0.00009 0.01815 A6 D1 D2 D3 D4 A6 0.12519 D1 -0.01060 0.03771 D2 -0.00519 0.00535 0.00338 D3 -0.00519 0.00535 0.00108 0.00338 D4 0.00023 -0.02471 -0.00318 -0.00319 0.02064 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01175 0.04860 0.12931 0.16000 0.16000 Eigenvalues --- 0.19198 0.37175 0.44361 0.44553 0.44553 Eigenvalues --- 0.464171000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.91191248D-08 EMin= 1.17504607D-02 Quartic linear search produced a step of 0.05365. Iteration 1 RMS(Cart)= 0.00051725 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92271 0.00000 -0.00000 -0.00003 -0.00003 1.92268 R2 2.74566 0.00001 -0.00012 -0.00025 -0.00038 2.74529 R3 1.91208 0.00000 -0.00002 -0.00002 -0.00004 1.91204 R4 1.92271 0.00000 -0.00000 -0.00003 -0.00003 1.92268 R5 1.91208 0.00000 -0.00002 -0.00002 -0.00004 1.91204 A1 1.94625 -0.00138 0.00025 0.00014 0.00039 1.94663 A2 1.91194 -0.00278 0.00044 -0.00013 0.00030 1.91223 A3 1.90034 -0.00143 0.00017 0.00020 0.00037 1.90071 A4 1.94625 -0.00138 0.00025 0.00014 0.00039 1.94664 A5 1.90034 -0.00143 0.00017 0.00020 0.00037 1.90071 A6 1.91194 -0.00278 0.00044 -0.00013 0.00030 1.91224 D1 -1.51844 0.00908 0.00000 0.00000 -0.00000 -1.51844 D2 0.59322 0.00378 0.00081 0.00005 0.00086 0.59408 D3 0.59321 0.00378 0.00081 0.00005 0.00086 0.59407 D4 2.70487 -0.00152 0.00162 0.00011 0.00173 2.70659 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001072 0.001800 YES RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-7.064619D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0175 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0118 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0175 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0118 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5117 -DE/DX = -0.0014 ! ! A2 A(1,2,5) 109.5458 -DE/DX = -0.0028 ! ! A3 A(3,2,5) 108.8815 -DE/DX = -0.0014 ! ! A4 A(2,3,4) 111.5122 -DE/DX = -0.0014 ! ! A5 A(2,3,6) 108.8817 -DE/DX = -0.0014 ! ! A6 A(4,3,6) 109.5459 -DE/DX = -0.0028 ! ! D1 D(1,2,3,4) -87.0001 -DE/DX = 0.0091 ! ! D2 D(1,2,3,6) 33.9889 -DE/DX = 0.0038 ! ! D3 D(5,2,3,4) 33.9885 -DE/DX = 0.0038 ! ! D4 D(5,2,3,6) 154.9774 -DE/DX = -0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00299313 RMS(Int)= 0.00284047 Iteration 2 RMS(Cart)= 0.00001361 RMS(Int)= 0.00284044 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00284044 Iteration 1 RMS(Cart)= 0.00118817 RMS(Int)= 0.00113079 Iteration 2 RMS(Cart)= 0.00047279 RMS(Int)= 0.00125916 Iteration 3 RMS(Cart)= 0.00018840 RMS(Int)= 0.00137057 Iteration 4 RMS(Cart)= 0.00007512 RMS(Int)= 0.00142212 Iteration 5 RMS(Cart)= 0.00002996 RMS(Int)= 0.00144366 Iteration 6 RMS(Cart)= 0.00001195 RMS(Int)= 0.00145240 Iteration 7 RMS(Cart)= 0.00000477 RMS(Int)= 0.00145591 Iteration 8 RMS(Cart)= 0.00000190 RMS(Int)= 0.00145731 Iteration 9 RMS(Cart)= 0.00000076 RMS(Int)= 0.00145787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.087854 -0.998715 1.166214 2 7 0 0.192171 -0.262245 0.522490 3 7 0 1.505079 0.262244 0.856630 4 1 0 1.443314 0.998716 1.555901 5 1 0 -0.480197 0.492589 0.566153 6 1 0 2.074775 -0.492589 1.216398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017439 0.000000 3 N 2.055066 1.452744 0.000000 4 H 2.546775 2.055072 1.017440 0.000000 5 H 1.654688 1.011810 2.019594 2.221635 0.000000 6 H 2.221631 2.019595 1.011810 1.654689 2.814477 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.8157978 24.7709478 22.9336736 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2373386653 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.48D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000728 -0.001465 -0.002858 Rot= 1.000000 0.000096 -0.000000 -0.000378 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.902694472 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003577721 0.005314727 0.004912959 2 7 0.004293947 -0.008562846 -0.004423325 3 7 -0.001656887 0.008562779 -0.005938187 4 1 0.000794037 -0.005314596 0.006024849 5 1 -0.000141937 0.000200661 -0.000342975 6 1 0.000288562 -0.000200725 -0.000233322 ------------------------------------------------------------------- Cartesian Forces: Max 0.008562846 RMS 0.004430754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008559823 RMS 0.002861075 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 275 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45144 R2 0.00155 0.28406 R3 0.00225 0.00578 0.44463 R4 0.00592 0.00156 0.00225 0.45145 R5 0.00225 0.00577 -0.00089 0.00225 0.44463 A1 -0.00763 0.04316 0.00011 -0.00764 0.00011 A2 0.00286 -0.02632 0.01179 0.00286 0.01180 A3 0.01181 0.06750 0.01272 0.01181 0.01272 A4 -0.00763 0.04316 0.00011 -0.00764 0.00011 A5 0.01181 0.06750 0.01272 0.01182 0.01272 A6 0.00286 -0.02633 0.01180 0.00286 0.01180 D1 -0.01332 -0.05442 -0.00695 -0.01332 -0.00695 D2 -0.00220 -0.00936 -0.00117 -0.00221 -0.00118 D3 -0.00221 -0.00936 -0.00117 -0.00221 -0.00117 D4 0.00891 0.03570 0.00461 0.00891 0.00461 A1 A2 A3 A4 A5 A1 0.16406 A2 -0.01942 0.12520 A3 -0.01256 -0.03973 0.17189 A4 0.00406 -0.01943 -0.01256 0.16406 A5 -0.01256 -0.03973 0.01189 -0.01256 0.17190 A6 -0.01941 -0.03481 -0.03973 -0.01942 -0.03974 D1 0.00142 -0.01061 -0.01876 0.00142 -0.01877 D2 0.00066 -0.00519 -0.00031 0.00066 -0.00031 D3 0.00067 -0.00519 -0.00031 0.00067 -0.00031 D4 -0.00009 0.00023 0.01814 -0.00009 0.01815 A6 D1 D2 D3 D4 A6 0.12519 D1 -0.01060 0.03771 D2 -0.00519 0.00535 0.00338 D3 -0.00519 0.00535 0.00108 0.00338 D4 0.00023 -0.02471 -0.00318 -0.00319 0.02064 ITU= 0 Eigenvalues --- 0.01179 0.04925 0.12917 0.16000 0.16000 Eigenvalues --- 0.19201 0.37184 0.44363 0.44553 0.44553 Eigenvalues --- 0.464181000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.01266244D-05 EMin= 1.17919393D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00840280 RMS(Int)= 0.00008161 Iteration 2 RMS(Cart)= 0.00006618 RMS(Int)= 0.00002385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002385 Iteration 1 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92268 0.00025 0.00000 -0.00001 -0.00001 1.92267 R2 2.74529 0.00055 0.00000 -0.00231 -0.00231 2.74297 R3 1.91204 0.00023 0.00000 -0.00031 -0.00031 1.91174 R4 1.92268 0.00025 0.00000 -0.00001 -0.00001 1.92267 R5 1.91204 0.00023 0.00000 -0.00031 -0.00031 1.91174 A1 1.94394 -0.00112 0.00000 0.00458 0.00455 1.94849 A2 1.90690 -0.00263 0.00000 0.00804 0.00799 1.91489 A3 1.89789 -0.00126 0.00000 0.00331 0.00328 1.90117 A4 1.94395 -0.00112 0.00000 0.00458 0.00455 1.94850 A5 1.89789 -0.00126 0.00000 0.00331 0.00328 1.90117 A6 1.90690 -0.00263 0.00000 0.00804 0.00799 1.91489 D1 -1.50098 0.00856 0.00000 0.00000 -0.00000 -1.50099 D2 0.60133 0.00377 0.00000 0.01501 0.01502 0.61635 D3 0.60132 0.00377 0.00000 0.01501 0.01502 0.61634 D4 2.70363 -0.00102 0.00000 0.03002 0.03005 2.73368 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.018288 0.001800 NO RMS Displacement 0.008398 0.001200 NO Predicted change in Energy=-1.061295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.091807 -0.999592 1.169276 2 7 0 0.191646 -0.262558 0.527711 3 7 0 1.503045 0.262558 0.861467 4 1 0 1.445323 0.999593 1.560481 5 1 0 -0.481195 0.492353 0.556476 6 1 0 2.080277 -0.492354 1.208375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017434 0.000000 3 N 2.057018 1.451520 0.000000 4 H 2.551970 2.057024 1.017435 0.000000 5 H 1.659231 1.011649 2.020653 2.230872 0.000000 6 H 2.230867 2.020653 1.011648 1.659233 2.820596 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.1439011 24.7820962 22.9276209 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2437099819 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.55D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001612 -0.000641 0.006335 Rot= 1.000000 0.000042 -0.000000 -0.000166 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.902705180 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003670281 0.005863635 0.005114449 2 7 0.004818275 -0.008875394 -0.004803807 3 7 -0.001935614 0.008875246 -0.006523056 4 1 0.000779038 -0.005863440 0.006246177 5 1 -0.000017486 -0.000009879 -0.000022432 6 1 0.000026069 0.000009832 -0.000011330 ------------------------------------------------------------------- Cartesian Forces: Max 0.008875394 RMS 0.004703107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009274049 RMS 0.003079866 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 275 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.07D-05 DEPred=-1.06D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 8.4853D-01 1.1812D-01 Trust test= 1.01D+00 RLast= 3.94D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45152 R2 0.00167 0.28421 R3 0.00230 0.00583 0.44465 R4 0.00599 0.00168 0.00230 0.45152 R5 0.00230 0.00582 -0.00088 0.00230 0.44465 A1 -0.00765 0.04306 0.00006 -0.00766 0.00006 A2 0.00290 -0.02626 0.01181 0.00291 0.01182 A3 0.01164 0.06708 0.01254 0.01164 0.01254 A4 -0.00765 0.04306 0.00006 -0.00765 0.00006 A5 0.01164 0.06708 0.01254 0.01164 0.01254 A6 0.00290 -0.02626 0.01182 0.00291 0.01182 D1 -0.01332 -0.05426 -0.00688 -0.01332 -0.00687 D2 -0.00219 -0.00931 -0.00115 -0.00219 -0.00115 D3 -0.00219 -0.00931 -0.00115 -0.00219 -0.00115 D4 0.00894 0.03565 0.00458 0.00894 0.00457 A1 A2 A3 A4 A5 A1 0.16391 A2 -0.01945 0.12522 A3 -0.01285 -0.03987 0.17153 A4 0.00391 -0.01945 -0.01285 0.16391 A5 -0.01285 -0.03987 0.01154 -0.01286 0.17154 A6 -0.01944 -0.03478 -0.03987 -0.01945 -0.03988 D1 0.00174 -0.01057 -0.01806 0.00174 -0.01807 D2 0.00071 -0.00517 -0.00021 0.00071 -0.00021 D3 0.00072 -0.00517 -0.00022 0.00072 -0.00022 D4 -0.00030 0.00022 0.01763 -0.00030 0.01764 A6 D1 D2 D3 D4 A6 0.12521 D1 -0.01057 0.03704 D2 -0.00517 0.00522 0.00336 D3 -0.00517 0.00522 0.00106 0.00336 D4 0.00022 -0.02429 -0.00310 -0.00310 0.02039 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01147 0.04819 0.12957 0.16000 0.16000 Eigenvalues --- 0.19226 0.37110 0.44356 0.44553 0.44553 Eigenvalues --- 0.464251000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.97057407D-08 EMin= 1.14707450D-02 Quartic linear search produced a step of 0.05331. Iteration 1 RMS(Cart)= 0.00051372 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000140 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92267 -0.00000 -0.00000 -0.00003 -0.00003 1.92264 R2 2.74297 0.00001 -0.00012 -0.00025 -0.00037 2.74260 R3 1.91174 0.00000 -0.00002 -0.00002 -0.00004 1.91170 R4 1.92267 -0.00000 -0.00000 -0.00003 -0.00003 1.92264 R5 1.91174 0.00000 -0.00002 -0.00002 -0.00004 1.91170 A1 1.94849 -0.00141 0.00024 0.00014 0.00039 1.94888 A2 1.91489 -0.00282 0.00043 -0.00014 0.00029 1.91518 A3 1.90117 -0.00147 0.00017 0.00020 0.00037 1.90154 A4 1.94850 -0.00141 0.00024 0.00014 0.00039 1.94888 A5 1.90117 -0.00147 0.00017 0.00020 0.00037 1.90154 A6 1.91489 -0.00282 0.00043 -0.00014 0.00029 1.91518 D1 -1.50099 0.00927 -0.00000 0.00000 0.00000 -1.50098 D2 0.61635 0.00385 0.00080 0.00005 0.00086 0.61721 D3 0.61634 0.00385 0.00080 0.00005 0.00086 0.61720 D4 2.73368 -0.00157 0.00160 0.00011 0.00171 2.73539 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001060 0.001800 YES RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-8.365369D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0174 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4515 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0116 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0174 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0116 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6403 -DE/DX = -0.0014 ! ! A2 A(1,2,5) 109.715 -DE/DX = -0.0028 ! ! A3 A(3,2,5) 108.9288 -DE/DX = -0.0015 ! ! A4 A(2,3,4) 111.6407 -DE/DX = -0.0014 ! ! A5 A(2,3,6) 108.9288 -DE/DX = -0.0015 ! ! A6 A(4,3,6) 109.7151 -DE/DX = -0.0028 ! ! D1 D(1,2,3,4) -86.0001 -DE/DX = 0.0093 ! ! D2 D(1,2,3,6) 35.3143 -DE/DX = 0.0039 ! ! D3 D(5,2,3,4) 35.3139 -DE/DX = 0.0039 ! ! D4 D(5,2,3,6) 156.6283 -DE/DX = -0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00299274 RMS(Int)= 0.00283603 Iteration 2 RMS(Cart)= 0.00001359 RMS(Int)= 0.00283600 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00283600 Iteration 1 RMS(Cart)= 0.00118400 RMS(Int)= 0.00112521 Iteration 2 RMS(Cart)= 0.00046960 RMS(Int)= 0.00125281 Iteration 3 RMS(Cart)= 0.00018652 RMS(Int)= 0.00136317 Iteration 4 RMS(Cart)= 0.00007413 RMS(Int)= 0.00141404 Iteration 5 RMS(Cart)= 0.00002947 RMS(Int)= 0.00143523 Iteration 6 RMS(Cart)= 0.00001171 RMS(Int)= 0.00144379 Iteration 7 RMS(Cart)= 0.00000466 RMS(Int)= 0.00144722 Iteration 8 RMS(Cart)= 0.00000185 RMS(Int)= 0.00144859 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.00144913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.090866 -0.995093 1.173540 2 7 0 0.192774 -0.263755 0.525594 3 7 0 1.503066 0.263755 0.859069 4 1 0 1.442459 0.995095 1.563776 5 1 0 -0.479688 0.491433 0.555239 6 1 0 2.079545 -0.491434 1.206568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017419 0.000000 3 N 2.055288 1.451322 0.000000 4 H 2.542482 2.055294 1.017420 0.000000 5 H 1.656273 1.011630 2.018777 2.228333 0.000000 6 H 2.228328 2.018778 1.011629 1.656274 2.817788 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 142.9866937 24.7909751 22.9654949 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2554670034 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.52D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000724 -0.001481 -0.002844 Rot= 1.000000 0.000097 -0.000000 -0.000383 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.902966508 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003666920 0.005472658 0.004955330 2 7 0.004426166 -0.008811200 -0.004460574 3 7 -0.001755207 0.008811206 -0.006034082 4 1 0.000852085 -0.005472603 0.006104800 5 1 -0.000141656 0.000194956 -0.000337117 6 1 0.000285532 -0.000195016 -0.000228357 ------------------------------------------------------------------- Cartesian Forces: Max 0.008811206 RMS 0.004536838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008755371 RMS 0.002922642 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 276 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45152 R2 0.00167 0.28421 R3 0.00230 0.00583 0.44465 R4 0.00599 0.00168 0.00230 0.45152 R5 0.00230 0.00582 -0.00088 0.00230 0.44465 A1 -0.00765 0.04306 0.00006 -0.00766 0.00006 A2 0.00290 -0.02626 0.01181 0.00291 0.01182 A3 0.01164 0.06708 0.01254 0.01164 0.01254 A4 -0.00765 0.04306 0.00006 -0.00765 0.00006 A5 0.01164 0.06708 0.01254 0.01164 0.01254 A6 0.00290 -0.02626 0.01182 0.00291 0.01182 D1 -0.01332 -0.05426 -0.00688 -0.01332 -0.00687 D2 -0.00219 -0.00931 -0.00115 -0.00219 -0.00115 D3 -0.00219 -0.00931 -0.00115 -0.00219 -0.00115 D4 0.00894 0.03565 0.00458 0.00894 0.00457 A1 A2 A3 A4 A5 A1 0.16391 A2 -0.01945 0.12522 A3 -0.01285 -0.03987 0.17153 A4 0.00391 -0.01945 -0.01285 0.16391 A5 -0.01285 -0.03987 0.01154 -0.01286 0.17154 A6 -0.01944 -0.03478 -0.03987 -0.01945 -0.03988 D1 0.00174 -0.01057 -0.01806 0.00174 -0.01807 D2 0.00071 -0.00517 -0.00021 0.00071 -0.00021 D3 0.00072 -0.00517 -0.00022 0.00072 -0.00022 D4 -0.00030 0.00022 0.01763 -0.00030 0.01764 A6 D1 D2 D3 D4 A6 0.12521 D1 -0.01057 0.03704 D2 -0.00517 0.00522 0.00336 D3 -0.00517 0.00522 0.00106 0.00336 D4 0.00022 -0.02429 -0.00310 -0.00310 0.02039 ITU= 0 Eigenvalues --- 0.01151 0.04885 0.12944 0.16000 0.16000 Eigenvalues --- 0.19229 0.37119 0.44357 0.44553 0.44553 Eigenvalues --- 0.464261000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.94709967D-05 EMin= 1.15101923D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00836012 RMS(Int)= 0.00008079 Iteration 2 RMS(Cart)= 0.00006566 RMS(Int)= 0.00002383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002383 Iteration 1 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000596 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92264 0.00024 0.00000 -0.00001 -0.00001 1.92263 R2 2.74260 0.00055 0.00000 -0.00231 -0.00231 2.74029 R3 1.91170 0.00023 0.00000 -0.00029 -0.00029 1.91141 R4 1.92264 0.00024 0.00000 -0.00001 -0.00001 1.92263 R5 1.91170 0.00023 0.00000 -0.00029 -0.00029 1.91141 A1 1.94618 -0.00116 0.00000 0.00455 0.00452 1.95070 A2 1.90988 -0.00267 0.00000 0.00792 0.00786 1.91774 A3 1.89871 -0.00130 0.00000 0.00332 0.00329 1.90201 A4 1.94619 -0.00116 0.00000 0.00455 0.00452 1.95071 A5 1.89871 -0.00130 0.00000 0.00332 0.00329 1.90201 A6 1.90988 -0.00267 0.00000 0.00792 0.00786 1.91774 D1 -1.48353 0.00876 0.00000 0.00000 -0.00000 -1.48353 D2 0.62444 0.00384 0.00000 0.01493 0.01495 0.63938 D3 0.62443 0.00384 0.00000 0.01493 0.01495 0.63938 D4 2.73240 -0.00108 0.00000 0.02986 0.02989 2.76229 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.018170 0.001800 NO RMS Displacement 0.008355 0.001200 NO Predicted change in Energy=-1.029002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.094856 -0.995921 1.176568 2 7 0 0.192232 -0.264015 0.530796 3 7 0 1.501055 0.264015 0.863897 4 1 0 1.444516 0.995922 1.568343 5 1 0 -0.480599 0.491073 0.545624 6 1 0 2.084940 -0.491075 1.198558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017412 0.000000 3 N 2.057215 1.450100 0.000000 4 H 2.547663 2.057221 1.017413 0.000000 5 H 1.660734 1.011474 2.019853 2.237609 0.000000 6 H 2.237603 2.019853 1.011474 1.660736 2.823637 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.3168653 24.8012203 22.9601810 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2618682804 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.59D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001608 -0.000580 0.006318 Rot= 1.000000 0.000038 -0.000000 -0.000150 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.902976884 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003753447 0.006008804 0.005141081 2 7 0.004945696 -0.009115021 -0.004819564 3 7 -0.002040032 0.009114905 -0.006597773 4 1 0.000839331 -0.006008661 0.006309432 5 1 -0.000017661 -0.000010387 -0.000022128 6 1 0.000026113 0.000010361 -0.000011047 ------------------------------------------------------------------- Cartesian Forces: Max 0.009115021 RMS 0.004800403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009448395 RMS 0.003134397 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 276 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-05 DEPred=-1.03D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 8.4853D-01 1.1742D-01 Trust test= 1.01D+00 RLast= 3.91D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45160 R2 0.00179 0.28433 R3 0.00234 0.00587 0.44467 R4 0.00608 0.00179 0.00234 0.45160 R5 0.00234 0.00587 -0.00086 0.00234 0.44466 A1 -0.00767 0.04295 0.00001 -0.00767 0.00001 A2 0.00296 -0.02619 0.01184 0.00296 0.01184 A3 0.01146 0.06663 0.01235 0.01146 0.01235 A4 -0.00767 0.04295 0.00001 -0.00767 0.00001 A5 0.01146 0.06663 0.01235 0.01147 0.01235 A6 0.00296 -0.02619 0.01184 0.00296 0.01185 D1 -0.01331 -0.05407 -0.00678 -0.01331 -0.00678 D2 -0.00217 -0.00924 -0.00112 -0.00217 -0.00112 D3 -0.00217 -0.00924 -0.00112 -0.00217 -0.00112 D4 0.00897 0.03558 0.00454 0.00897 0.00454 A1 A2 A3 A4 A5 A1 0.16377 A2 -0.01947 0.12526 A3 -0.01315 -0.04000 0.17117 A4 0.00376 -0.01948 -0.01315 0.16376 A5 -0.01315 -0.04001 0.01117 -0.01315 0.17118 A6 -0.01946 -0.03475 -0.04001 -0.01947 -0.04001 D1 0.00206 -0.01054 -0.01735 0.00206 -0.01736 D2 0.00077 -0.00516 -0.00012 0.00077 -0.00012 D3 0.00078 -0.00516 -0.00012 0.00078 -0.00012 D4 -0.00051 0.00023 0.01711 -0.00051 0.01712 A6 D1 D2 D3 D4 A6 0.12524 D1 -0.01054 0.03633 D2 -0.00516 0.00509 0.00334 D3 -0.00516 0.00509 0.00104 0.00334 D4 0.00023 -0.02385 -0.00301 -0.00301 0.02013 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01121 0.04778 0.12983 0.16000 0.16000 Eigenvalues --- 0.19256 0.37039 0.44350 0.44553 0.44553 Eigenvalues --- 0.464331000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.01587266D-08 EMin= 1.12058242D-02 Quartic linear search produced a step of 0.05389. Iteration 1 RMS(Cart)= 0.00051775 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000142 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92263 -0.00000 -0.00000 -0.00003 -0.00003 1.92260 R2 2.74029 0.00001 -0.00012 -0.00025 -0.00038 2.73992 R3 1.91141 0.00000 -0.00002 -0.00002 -0.00004 1.91137 R4 1.92263 -0.00000 -0.00000 -0.00003 -0.00003 1.92260 R5 1.91141 0.00000 -0.00002 -0.00002 -0.00004 1.91137 A1 1.95070 -0.00143 0.00024 0.00015 0.00039 1.95109 A2 1.91774 -0.00285 0.00042 -0.00014 0.00028 1.91802 A3 1.90201 -0.00149 0.00018 0.00020 0.00037 1.90238 A4 1.95071 -0.00143 0.00024 0.00015 0.00039 1.95110 A5 1.90201 -0.00149 0.00018 0.00020 0.00037 1.90238 A6 1.91774 -0.00285 0.00042 -0.00014 0.00028 1.91802 D1 -1.48353 0.00945 -0.00000 0.00000 0.00000 -1.48353 D2 0.63938 0.00391 0.00081 0.00006 0.00086 0.64025 D3 0.63938 0.00391 0.00081 0.00006 0.00086 0.64024 D4 2.76229 -0.00162 0.00161 0.00011 0.00173 2.76402 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001065 0.001800 YES RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-8.424445D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0174 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4501 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0115 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0174 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0115 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7671 -DE/DX = -0.0014 ! ! A2 A(1,2,5) 109.8784 -DE/DX = -0.0028 ! ! A3 A(3,2,5) 108.9771 -DE/DX = -0.0015 ! ! A4 A(2,3,4) 111.7675 -DE/DX = -0.0014 ! ! A5 A(2,3,6) 108.977 -DE/DX = -0.0015 ! ! A6 A(4,3,6) 109.8785 -DE/DX = -0.0028 ! ! D1 D(1,2,3,4) -85.0001 -DE/DX = 0.0094 ! ! D2 D(1,2,3,6) 36.634 -DE/DX = 0.0039 ! ! D3 D(5,2,3,4) 36.6336 -DE/DX = 0.0039 ! ! D4 D(5,2,3,6) 158.2677 -DE/DX = -0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00299194 RMS(Int)= 0.00283138 Iteration 2 RMS(Cart)= 0.00001356 RMS(Int)= 0.00283135 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00283135 Iteration 1 RMS(Cart)= 0.00117982 RMS(Int)= 0.00111971 Iteration 2 RMS(Cart)= 0.00046642 RMS(Int)= 0.00124655 Iteration 3 RMS(Cart)= 0.00018466 RMS(Int)= 0.00135587 Iteration 4 RMS(Cart)= 0.00007315 RMS(Int)= 0.00140608 Iteration 5 RMS(Cart)= 0.00002898 RMS(Int)= 0.00142691 Iteration 6 RMS(Cart)= 0.00001149 RMS(Int)= 0.00143531 Iteration 7 RMS(Cart)= 0.00000455 RMS(Int)= 0.00143866 Iteration 8 RMS(Cart)= 0.00000180 RMS(Int)= 0.00143999 Iteration 9 RMS(Cart)= 0.00000071 RMS(Int)= 0.00144052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.093927 -0.991400 1.180794 2 7 0 0.193366 -0.265225 0.528699 3 7 0 1.501063 0.265225 0.861513 4 1 0 1.441679 0.991401 1.571611 5 1 0 -0.479114 0.490133 0.544398 6 1 0 2.084223 -0.490135 1.196771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017396 0.000000 3 N 2.055490 1.449901 0.000000 4 H 2.538173 2.055496 1.017397 0.000000 5 H 1.657803 1.011456 2.017981 2.235147 0.000000 6 H 2.235141 2.017980 1.011455 1.657804 2.820853 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.1590095 24.8101051 22.9980783 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2735991094 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.57D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000719 -0.001499 -0.002823 Rot= 1.000000 0.000099 0.000000 -0.000387 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.903242694 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003748529 0.005618898 0.004983858 2 7 0.004548878 -0.009043130 -0.004484920 3 7 -0.001851351 0.009043213 -0.006114084 4 1 0.000910084 -0.005618929 0.006168983 5 1 -0.000141413 0.000189370 -0.000330816 6 1 0.000282332 -0.000189422 -0.000223022 ------------------------------------------------------------------- Cartesian Forces: Max 0.009043213 RMS 0.004633358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008931171 RMS 0.002977574 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 277 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45160 R2 0.00179 0.28433 R3 0.00234 0.00587 0.44467 R4 0.00608 0.00179 0.00234 0.45160 R5 0.00234 0.00587 -0.00086 0.00234 0.44466 A1 -0.00767 0.04295 0.00001 -0.00767 0.00001 A2 0.00296 -0.02619 0.01184 0.00296 0.01184 A3 0.01146 0.06663 0.01235 0.01146 0.01235 A4 -0.00767 0.04295 0.00001 -0.00767 0.00001 A5 0.01146 0.06663 0.01235 0.01147 0.01235 A6 0.00296 -0.02619 0.01184 0.00296 0.01185 D1 -0.01331 -0.05407 -0.00678 -0.01331 -0.00678 D2 -0.00217 -0.00924 -0.00112 -0.00217 -0.00112 D3 -0.00217 -0.00924 -0.00112 -0.00217 -0.00112 D4 0.00897 0.03558 0.00454 0.00897 0.00454 A1 A2 A3 A4 A5 A1 0.16377 A2 -0.01947 0.12526 A3 -0.01315 -0.04000 0.17117 A4 0.00376 -0.01948 -0.01315 0.16376 A5 -0.01315 -0.04001 0.01117 -0.01315 0.17118 A6 -0.01946 -0.03475 -0.04001 -0.01947 -0.04001 D1 0.00206 -0.01054 -0.01735 0.00206 -0.01736 D2 0.00077 -0.00516 -0.00012 0.00077 -0.00012 D3 0.00078 -0.00516 -0.00012 0.00078 -0.00012 D4 -0.00051 0.00023 0.01711 -0.00051 0.01712 A6 D1 D2 D3 D4 A6 0.12524 D1 -0.01054 0.03633 D2 -0.00516 0.00509 0.00334 D3 -0.00516 0.00509 0.00104 0.00334 D4 0.00023 -0.02385 -0.00301 -0.00301 0.02013 ITU= 0 Eigenvalues --- 0.01124 0.04844 0.12971 0.16000 0.16000 Eigenvalues --- 0.19259 0.37048 0.44351 0.44553 0.44553 Eigenvalues --- 0.464351000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.87589188D-05 EMin= 1.12431862D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00829560 RMS(Int)= 0.00007954 Iteration 2 RMS(Cart)= 0.00006479 RMS(Int)= 0.00002367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002367 Iteration 1 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000654 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92260 0.00024 0.00000 -0.00002 -0.00002 1.92258 R2 2.73992 0.00055 0.00000 -0.00229 -0.00229 2.73763 R3 1.91137 0.00023 0.00000 -0.00028 -0.00028 1.91109 R4 1.92260 0.00024 0.00000 -0.00002 -0.00002 1.92259 R5 1.91137 0.00023 0.00000 -0.00028 -0.00028 1.91109 A1 1.94840 -0.00119 0.00000 0.00451 0.00448 1.95288 A2 1.91277 -0.00271 0.00000 0.00777 0.00771 1.92048 A3 1.89956 -0.00133 0.00000 0.00333 0.00330 1.90286 A4 1.94840 -0.00119 0.00000 0.00451 0.00448 1.95289 A5 1.89956 -0.00133 0.00000 0.00333 0.00330 1.90286 A6 1.91277 -0.00271 0.00000 0.00777 0.00771 1.92048 D1 -1.46608 0.00893 0.00000 0.00000 -0.00000 -1.46608 D2 0.64746 0.00390 0.00000 0.01482 0.01483 0.66229 D3 0.64746 0.00390 0.00000 0.01482 0.01483 0.66228 D4 2.76100 -0.00114 0.00000 0.02963 0.02966 2.79065 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.018001 0.001800 NO RMS Displacement 0.008290 0.001200 NO Predicted change in Energy=-9.934570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.097944 -0.992177 1.183779 2 7 0 0.192807 -0.265434 0.533866 3 7 0 1.499083 0.265434 0.866318 4 1 0 1.443781 0.992178 1.576152 5 1 0 -0.479939 0.489653 0.534872 6 1 0 2.089500 -0.489654 1.188798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017388 0.000000 3 N 2.057392 1.448690 0.000000 4 H 2.543332 2.057398 1.017389 0.000000 5 H 1.662173 1.011308 2.019074 2.244436 0.000000 6 H 2.244430 2.019073 1.011308 1.662174 2.826424 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.4901550 24.8192873 22.9933863 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2799293263 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.63D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001598 -0.000518 0.006282 Rot= 1.000000 0.000034 -0.000000 -0.000134 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.903252705 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003828250 0.006141310 0.005153730 2 7 0.005063098 -0.009335834 -0.004821867 3 7 -0.002142074 0.009335756 -0.006655883 4 1 0.000898964 -0.006141232 0.006356431 5 1 -0.000017835 -0.000010846 -0.000021712 6 1 0.000026097 0.000010846 -0.000010699 ------------------------------------------------------------------- Cartesian Forces: Max 0.009335834 RMS 0.004887341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009601610 RMS 0.003181854 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 277 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.00D-05 DEPred=-9.93D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 8.4853D-01 1.1642D-01 Trust test= 1.01D+00 RLast= 3.88D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45169 R2 0.00191 0.28444 R3 0.00239 0.00591 0.44468 R4 0.00616 0.00192 0.00239 0.45169 R5 0.00239 0.00590 -0.00085 0.00239 0.44467 A1 -0.00768 0.04283 -0.00004 -0.00769 -0.00005 A2 0.00301 -0.02612 0.01187 0.00301 0.01187 A3 0.01128 0.06615 0.01215 0.01128 0.01215 A4 -0.00768 0.04283 -0.00004 -0.00769 -0.00004 A5 0.01128 0.06615 0.01215 0.01128 0.01215 A6 0.00301 -0.02612 0.01187 0.00302 0.01188 D1 -0.01330 -0.05383 -0.00668 -0.01330 -0.00667 D2 -0.00214 -0.00917 -0.00109 -0.00215 -0.00109 D3 -0.00215 -0.00917 -0.00109 -0.00215 -0.00109 D4 0.00901 0.03550 0.00450 0.00901 0.00450 A1 A2 A3 A4 A5 A1 0.16362 A2 -0.01949 0.12529 A3 -0.01345 -0.04013 0.17080 A4 0.00362 -0.01949 -0.01345 0.16362 A5 -0.01345 -0.04014 0.01080 -0.01345 0.17081 A6 -0.01948 -0.03472 -0.04014 -0.01948 -0.04015 D1 0.00239 -0.01052 -0.01662 0.00239 -0.01662 D2 0.00083 -0.00514 -0.00002 0.00083 -0.00002 D3 0.00084 -0.00514 -0.00002 0.00084 -0.00002 D4 -0.00071 0.00024 0.01658 -0.00071 0.01658 A6 D1 D2 D3 D4 A6 0.12528 D1 -0.01052 0.03558 D2 -0.00514 0.00494 0.00332 D3 -0.00514 0.00494 0.00102 0.00332 D4 0.00025 -0.02339 -0.00291 -0.00291 0.01988 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01096 0.04737 0.13011 0.16000 0.16000 Eigenvalues --- 0.19288 0.36963 0.44343 0.44553 0.44553 Eigenvalues --- 0.464431000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.05351568D-08 EMin= 1.09551163D-02 Quartic linear search produced a step of 0.05429. Iteration 1 RMS(Cart)= 0.00051942 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000142 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92258 -0.00000 -0.00000 -0.00003 -0.00003 1.92255 R2 2.73763 0.00001 -0.00012 -0.00025 -0.00038 2.73725 R3 1.91109 0.00000 -0.00002 -0.00002 -0.00004 1.91106 R4 1.92259 -0.00000 -0.00000 -0.00003 -0.00003 1.92255 R5 1.91109 0.00000 -0.00002 -0.00002 -0.00004 1.91106 A1 1.95288 -0.00146 0.00024 0.00015 0.00039 1.95327 A2 1.92048 -0.00287 0.00042 -0.00014 0.00028 1.92076 A3 1.90286 -0.00152 0.00018 0.00020 0.00038 1.90324 A4 1.95289 -0.00146 0.00024 0.00015 0.00039 1.95327 A5 1.90286 -0.00152 0.00018 0.00020 0.00038 1.90324 A6 1.92048 -0.00287 0.00042 -0.00014 0.00028 1.92076 D1 -1.46608 0.00960 -0.00000 0.00000 0.00000 -1.46608 D2 0.66229 0.00397 0.00081 0.00006 0.00087 0.66316 D3 0.66228 0.00397 0.00081 0.00006 0.00087 0.66315 D4 2.79065 -0.00166 0.00161 0.00012 0.00173 2.79239 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001065 0.001800 YES RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-8.417078D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0174 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4487 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0113 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0174 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0113 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.8917 -DE/DX = -0.0015 ! ! A2 A(1,2,5) 110.0354 -DE/DX = -0.0029 ! ! A3 A(3,2,5) 109.0258 -DE/DX = -0.0015 ! ! A4 A(2,3,4) 111.8921 -DE/DX = -0.0015 ! ! A5 A(2,3,6) 109.0258 -DE/DX = -0.0015 ! ! A6 A(4,3,6) 110.0354 -DE/DX = -0.0029 ! ! D1 D(1,2,3,4) -84.0001 -DE/DX = 0.0096 ! ! D2 D(1,2,3,6) 37.9465 -DE/DX = 0.004 ! ! D3 D(5,2,3,4) 37.9461 -DE/DX = 0.004 ! ! D4 D(5,2,3,6) 159.8928 -DE/DX = -0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00299093 RMS(Int)= 0.00282677 Iteration 2 RMS(Cart)= 0.00001354 RMS(Int)= 0.00282674 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00282674 Iteration 1 RMS(Cart)= 0.00117562 RMS(Int)= 0.00111429 Iteration 2 RMS(Cart)= 0.00046327 RMS(Int)= 0.00124039 Iteration 3 RMS(Cart)= 0.00018282 RMS(Int)= 0.00134867 Iteration 4 RMS(Cart)= 0.00007219 RMS(Int)= 0.00139824 Iteration 5 RMS(Cart)= 0.00002851 RMS(Int)= 0.00141873 Iteration 6 RMS(Cart)= 0.00001126 RMS(Int)= 0.00142697 Iteration 7 RMS(Cart)= 0.00000445 RMS(Int)= 0.00143024 Iteration 8 RMS(Cart)= 0.00000176 RMS(Int)= 0.00143153 Iteration 9 RMS(Cart)= 0.00000069 RMS(Int)= 0.00143205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.097024 -0.987635 1.187967 2 7 0 0.193945 -0.266656 0.531786 3 7 0 1.499078 0.266656 0.863948 4 1 0 1.440971 0.987636 1.579391 5 1 0 -0.478476 0.488693 0.533659 6 1 0 2.088796 -0.488694 1.187034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017372 0.000000 3 N 2.055669 1.448491 0.000000 4 H 2.533838 2.055675 1.017373 0.000000 5 H 1.659267 1.011289 2.017204 2.242047 0.000000 6 H 2.242042 2.017204 1.011289 1.659269 2.823663 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.3315522 24.8281842 23.0313098 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2916346268 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.61D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000714 -0.001516 -0.002803 Rot= 1.000000 0.000100 0.000000 -0.000392 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.903522372 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003821919 0.005752300 0.004998317 2 7 0.004661012 -0.009256850 -0.004495819 3 7 -0.001944639 0.009257005 -0.006177223 4 1 0.000967589 -0.005752415 0.006216899 5 1 -0.000141151 0.000184021 -0.000324479 6 1 0.000279107 -0.000184061 -0.000217696 ------------------------------------------------------------------- Cartesian Forces: Max 0.009257005 RMS 0.004719536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009085709 RMS 0.003025423 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 278 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45169 R2 0.00191 0.28444 R3 0.00239 0.00591 0.44468 R4 0.00616 0.00192 0.00239 0.45169 R5 0.00239 0.00590 -0.00085 0.00239 0.44467 A1 -0.00768 0.04283 -0.00004 -0.00769 -0.00005 A2 0.00301 -0.02612 0.01187 0.00301 0.01187 A3 0.01128 0.06615 0.01215 0.01128 0.01215 A4 -0.00768 0.04283 -0.00004 -0.00769 -0.00004 A5 0.01128 0.06615 0.01215 0.01128 0.01215 A6 0.00301 -0.02612 0.01187 0.00302 0.01188 D1 -0.01330 -0.05383 -0.00668 -0.01330 -0.00667 D2 -0.00214 -0.00917 -0.00109 -0.00215 -0.00109 D3 -0.00215 -0.00917 -0.00109 -0.00215 -0.00109 D4 0.00901 0.03550 0.00450 0.00901 0.00450 A1 A2 A3 A4 A5 A1 0.16362 A2 -0.01949 0.12529 A3 -0.01345 -0.04013 0.17080 A4 0.00362 -0.01949 -0.01345 0.16362 A5 -0.01345 -0.04014 0.01080 -0.01345 0.17081 A6 -0.01948 -0.03472 -0.04014 -0.01948 -0.04015 D1 0.00239 -0.01052 -0.01662 0.00239 -0.01662 D2 0.00083 -0.00514 -0.00002 0.00083 -0.00002 D3 0.00084 -0.00514 -0.00002 0.00084 -0.00002 D4 -0.00071 0.00024 0.01658 -0.00071 0.01658 A6 D1 D2 D3 D4 A6 0.12528 D1 -0.01052 0.03558 D2 -0.00514 0.00494 0.00332 D3 -0.00514 0.00494 0.00102 0.00332 D4 0.00025 -0.02339 -0.00291 -0.00291 0.01988 ITU= 0 Eigenvalues --- 0.01099 0.04804 0.12998 0.16000 0.16000 Eigenvalues --- 0.19291 0.36972 0.44345 0.44553 0.44553 Eigenvalues --- 0.464441000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.80376255D-05 EMin= 1.09903838D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00821899 RMS(Int)= 0.00007806 Iteration 2 RMS(Cart)= 0.00006372 RMS(Int)= 0.00002344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002344 Iteration 1 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92256 0.00024 0.00000 -0.00002 -0.00002 1.92254 R2 2.73725 0.00055 0.00000 -0.00226 -0.00226 2.73499 R3 1.91106 0.00023 0.00000 -0.00026 -0.00026 1.91080 R4 1.92256 0.00024 0.00000 -0.00002 -0.00002 1.92254 R5 1.91106 0.00023 0.00000 -0.00026 -0.00026 1.91080 A1 1.95057 -0.00122 0.00000 0.00446 0.00443 1.95501 A2 1.91554 -0.00274 0.00000 0.00761 0.00755 1.92309 A3 1.90041 -0.00136 0.00000 0.00333 0.00330 1.90372 A4 1.95058 -0.00122 0.00000 0.00446 0.00443 1.95501 A5 1.90041 -0.00136 0.00000 0.00333 0.00330 1.90371 A6 1.91554 -0.00274 0.00000 0.00761 0.00755 1.92310 D1 -1.44862 0.00909 0.00000 0.00000 -0.00000 -1.44863 D2 0.67036 0.00395 0.00000 0.01468 0.01469 0.68505 D3 0.67035 0.00395 0.00000 0.01468 0.01469 0.68504 D4 2.78933 -0.00119 0.00000 0.02935 0.02938 2.81872 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.017801 0.001800 NO RMS Displacement 0.008214 0.001200 NO Predicted change in Energy=-9.571447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.101062 -0.988362 1.190902 2 7 0 0.193370 -0.266815 0.536909 3 7 0 1.497135 0.266815 0.868722 4 1 0 1.443114 0.988364 1.583899 5 1 0 -0.479216 0.488096 0.524239 6 1 0 2.093949 -0.488098 1.179114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017363 0.000000 3 N 2.057548 1.447296 0.000000 4 H 2.538970 2.057553 1.017364 0.000000 5 H 1.663542 1.011150 2.018315 2.251333 0.000000 6 H 2.251328 2.018315 1.011149 1.663543 2.828956 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.6630344 24.8362171 23.0271577 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2978327526 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.68D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001587 -0.000457 0.006234 Rot= 1.000000 0.000030 -0.000000 -0.000118 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.903532008 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003894467 0.006260504 0.005152587 2 7 0.005169571 -0.009537153 -0.004811052 3 7 -0.002240775 0.009537118 -0.006697267 4 1 0.000957649 -0.006260496 0.006387228 5 1 -0.000017872 -0.000011186 -0.000021174 6 1 0.000025894 0.000011212 -0.000010321 ------------------------------------------------------------------- Cartesian Forces: Max 0.009537153 RMS 0.004963636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009733115 RMS 0.003222087 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 278 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.64D-06 DEPred=-9.57D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 8.4853D-01 1.1524D-01 Trust test= 1.01D+00 RLast= 3.84D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45178 R2 0.00204 0.28453 R3 0.00244 0.00593 0.44469 R4 0.00625 0.00204 0.00244 0.45178 R5 0.00244 0.00593 -0.00084 0.00244 0.44468 A1 -0.00770 0.04271 -0.00010 -0.00770 -0.00010 A2 0.00307 -0.02604 0.01190 0.00307 0.01190 A3 0.01108 0.06565 0.01193 0.01109 0.01193 A4 -0.00770 0.04271 -0.00010 -0.00770 -0.00010 A5 0.01108 0.06564 0.01193 0.01109 0.01193 A6 0.00307 -0.02604 0.01190 0.00307 0.01191 D1 -0.01328 -0.05356 -0.00655 -0.01329 -0.00655 D2 -0.00212 -0.00908 -0.00105 -0.00212 -0.00105 D3 -0.00212 -0.00908 -0.00105 -0.00212 -0.00105 D4 0.00905 0.03541 0.00445 0.00905 0.00445 A1 A2 A3 A4 A5 A1 0.16348 A2 -0.01950 0.12533 A3 -0.01375 -0.04026 0.17043 A4 0.00348 -0.01950 -0.01375 0.16348 A5 -0.01375 -0.04026 0.01043 -0.01376 0.17044 A6 -0.01949 -0.03468 -0.04027 -0.01949 -0.04027 D1 0.00272 -0.01051 -0.01588 0.00272 -0.01588 D2 0.00090 -0.00512 0.00008 0.00090 0.00008 D3 0.00091 -0.00512 0.00008 0.00091 0.00008 D4 -0.00092 0.00027 0.01604 -0.00092 0.01604 A6 D1 D2 D3 D4 A6 0.12532 D1 -0.01051 0.03480 D2 -0.00512 0.00479 0.00329 D3 -0.00512 0.00479 0.00099 0.00329 D4 0.00027 -0.02292 -0.00280 -0.00280 0.01962 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01072 0.04698 0.13038 0.16000 0.16000 Eigenvalues --- 0.19321 0.36882 0.44336 0.44553 0.44553 Eigenvalues --- 0.464531000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.04634991D-08 EMin= 1.07209291D-02 Quartic linear search produced a step of 0.05438. Iteration 1 RMS(Cart)= 0.00051729 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92254 -0.00000 -0.00000 -0.00003 -0.00003 1.92250 R2 2.73499 0.00001 -0.00012 -0.00025 -0.00037 2.73462 R3 1.91080 0.00000 -0.00001 -0.00002 -0.00003 1.91076 R4 1.92254 -0.00000 -0.00000 -0.00003 -0.00003 1.92250 R5 1.91080 0.00000 -0.00001 -0.00002 -0.00003 1.91076 A1 1.95501 -0.00148 0.00024 0.00015 0.00039 1.95539 A2 1.92309 -0.00289 0.00041 -0.00014 0.00027 1.92336 A3 1.90372 -0.00154 0.00018 0.00020 0.00038 1.90409 A4 1.95501 -0.00148 0.00024 0.00015 0.00039 1.95540 A5 1.90371 -0.00154 0.00018 0.00020 0.00038 1.90409 A6 1.92310 -0.00289 0.00041 -0.00014 0.00027 1.92337 D1 -1.44863 0.00973 -0.00000 0.00000 0.00000 -1.44862 D2 0.68505 0.00402 0.00080 0.00006 0.00086 0.68591 D3 0.68504 0.00402 0.00080 0.00006 0.00086 0.68590 D4 2.81872 -0.00170 0.00160 0.00013 0.00173 2.82044 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001057 0.001800 YES RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-8.317841D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0174 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4473 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0174 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0111 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.0136 -DE/DX = -0.0015 ! ! A2 A(1,2,5) 110.1851 -DE/DX = -0.0029 ! ! A3 A(3,2,5) 109.0749 -DE/DX = -0.0015 ! ! A4 A(2,3,4) 112.014 -DE/DX = -0.0015 ! ! A5 A(2,3,6) 109.0748 -DE/DX = -0.0015 ! ! A6 A(4,3,6) 110.1852 -DE/DX = -0.0029 ! ! D1 D(1,2,3,4) -83.0001 -DE/DX = 0.0097 ! ! D2 D(1,2,3,6) 39.2504 -DE/DX = 0.004 ! ! D3 D(5,2,3,4) 39.25 -DE/DX = 0.004 ! ! D4 D(5,2,3,6) 161.5005 -DE/DX = -0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00298972 RMS(Int)= 0.00282225 Iteration 2 RMS(Cart)= 0.00001351 RMS(Int)= 0.00282222 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00282222 Iteration 1 RMS(Cart)= 0.00117141 RMS(Int)= 0.00110898 Iteration 2 RMS(Cart)= 0.00046015 RMS(Int)= 0.00123434 Iteration 3 RMS(Cart)= 0.00018102 RMS(Int)= 0.00134163 Iteration 4 RMS(Cart)= 0.00007125 RMS(Int)= 0.00139056 Iteration 5 RMS(Cart)= 0.00002805 RMS(Int)= 0.00141073 Iteration 6 RMS(Cart)= 0.00001105 RMS(Int)= 0.00141881 Iteration 7 RMS(Cart)= 0.00000435 RMS(Int)= 0.00142200 Iteration 8 RMS(Cart)= 0.00000171 RMS(Int)= 0.00142327 Iteration 9 RMS(Cart)= 0.00000067 RMS(Int)= 0.00142377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.100150 -0.983799 1.195051 2 7 0 0.194511 -0.268050 0.534845 3 7 0 1.497118 0.268050 0.866364 4 1 0 1.440330 0.983800 1.587108 5 1 0 -0.477776 0.487117 0.523043 6 1 0 2.093256 -0.487119 1.177375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017347 0.000000 3 N 2.055828 1.447098 0.000000 4 H 2.529473 2.055833 1.017348 0.000000 5 H 1.660660 1.011131 2.016449 2.249012 0.000000 6 H 2.249007 2.016449 1.011131 1.660661 2.826215 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.5034483 24.8450959 23.0650775 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3094904202 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.65D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000710 -0.001533 -0.002786 Rot= 1.000000 0.000101 0.000000 -0.000396 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.903804896 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003886693 0.005872293 0.004998875 2 7 0.004762095 -0.009451113 -0.004493396 3 7 -0.002034591 0.009451328 -0.006223390 4 1 0.001024177 -0.005872483 0.006248497 5 1 -0.000140881 0.000178916 -0.000318174 6 1 0.000275893 -0.000178940 -0.000212412 ------------------------------------------------------------------- Cartesian Forces: Max 0.009451328 RMS 0.004794983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009218346 RMS 0.003066012 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 279 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45178 R2 0.00204 0.28453 R3 0.00244 0.00593 0.44469 R4 0.00625 0.00204 0.00244 0.45178 R5 0.00244 0.00593 -0.00084 0.00244 0.44468 A1 -0.00770 0.04271 -0.00010 -0.00770 -0.00010 A2 0.00307 -0.02604 0.01190 0.00307 0.01190 A3 0.01108 0.06565 0.01193 0.01109 0.01193 A4 -0.00770 0.04271 -0.00010 -0.00770 -0.00010 A5 0.01108 0.06564 0.01193 0.01109 0.01193 A6 0.00307 -0.02604 0.01190 0.00307 0.01191 D1 -0.01328 -0.05356 -0.00655 -0.01329 -0.00655 D2 -0.00212 -0.00908 -0.00105 -0.00212 -0.00105 D3 -0.00212 -0.00908 -0.00105 -0.00212 -0.00105 D4 0.00905 0.03541 0.00445 0.00905 0.00445 A1 A2 A3 A4 A5 A1 0.16348 A2 -0.01950 0.12533 A3 -0.01375 -0.04026 0.17043 A4 0.00348 -0.01950 -0.01375 0.16348 A5 -0.01375 -0.04026 0.01043 -0.01376 0.17044 A6 -0.01949 -0.03468 -0.04027 -0.01949 -0.04027 D1 0.00272 -0.01051 -0.01588 0.00272 -0.01588 D2 0.00090 -0.00512 0.00008 0.00090 0.00008 D3 0.00091 -0.00512 0.00008 0.00091 0.00008 D4 -0.00092 0.00027 0.01604 -0.00092 0.01604 A6 D1 D2 D3 D4 A6 0.12532 D1 -0.01051 0.03480 D2 -0.00512 0.00479 0.00329 D3 -0.00512 0.00479 0.00099 0.00329 D4 0.00027 -0.02292 -0.00280 -0.00280 0.01962 ITU= 0 Eigenvalues --- 0.01075 0.04764 0.13026 0.16000 0.16000 Eigenvalues --- 0.19324 0.36892 0.44337 0.44553 0.44553 Eigenvalues --- 0.464541000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.73116481D-05 EMin= 1.07541394D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00812989 RMS(Int)= 0.00007634 Iteration 2 RMS(Cart)= 0.00006244 RMS(Int)= 0.00002313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002313 Iteration 1 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000567 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000630 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92251 0.00024 0.00000 -0.00002 -0.00002 1.92249 R2 2.73462 0.00056 0.00000 -0.00222 -0.00222 2.73240 R3 1.91076 0.00023 0.00000 -0.00025 -0.00025 1.91051 R4 1.92251 0.00024 0.00000 -0.00002 -0.00002 1.92249 R5 1.91076 0.00023 0.00000 -0.00025 -0.00025 1.91051 A1 1.95270 -0.00124 0.00000 0.00441 0.00438 1.95708 A2 1.91818 -0.00276 0.00000 0.00744 0.00739 1.92557 A3 1.90127 -0.00138 0.00000 0.00333 0.00330 1.90457 A4 1.95271 -0.00124 0.00000 0.00441 0.00438 1.95709 A5 1.90127 -0.00138 0.00000 0.00333 0.00330 1.90457 A6 1.91819 -0.00276 0.00000 0.00744 0.00739 1.92557 D1 -1.43117 0.00922 0.00000 0.00000 -0.00000 -1.43117 D2 0.69310 0.00399 0.00000 0.01452 0.01453 0.70763 D3 0.69309 0.00399 0.00000 0.01451 0.01453 0.70762 D4 2.81736 -0.00124 0.00000 0.02903 0.02906 2.84642 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.017572 0.001800 NO RMS Displacement 0.008125 0.001200 NO Predicted change in Energy=-9.202876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.104201 -0.984478 1.197932 2 7 0 0.193920 -0.268160 0.539914 3 7 0 1.495215 0.268160 0.871099 4 1 0 1.442510 0.984479 1.591574 5 1 0 -0.478434 0.486410 0.513745 6 1 0 2.098280 -0.486410 1.169522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017337 0.000000 3 N 2.057682 1.445922 0.000000 4 H 2.534573 2.057686 1.017337 0.000000 5 H 1.664834 1.011000 2.017579 2.258278 0.000000 6 H 2.258274 2.017579 1.011000 1.664835 2.831233 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.8345544 24.8519005 23.0613777 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3154940656 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.72D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001572 -0.000396 0.006176 Rot= 1.000000 0.000026 0.000000 -0.000102 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.903814152 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003951778 0.006365907 0.005137904 2 7 0.005264747 -0.009717794 -0.004787372 3 7 -0.002335697 0.009717803 -0.006721967 4 1 0.001014987 -0.006365960 0.006401875 5 1 -0.000017803 -0.000011435 -0.000020542 6 1 0.000025545 0.000011479 -0.000009898 ------------------------------------------------------------------- Cartesian Forces: Max 0.009717803 RMS 0.005028965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009842398 RMS 0.003254973 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 279 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.26D-06 DEPred=-9.20D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-02 DXNew= 8.4853D-01 1.1388D-01 Trust test= 1.01D+00 RLast= 3.80D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 0.00216 0.28459 R3 0.00249 0.00595 0.44469 R4 0.00635 0.00217 0.00248 0.45188 R5 0.00249 0.00595 -0.00084 0.00248 0.44468 A1 -0.00771 0.04257 -0.00016 -0.00772 -0.00016 A2 0.00313 -0.02596 0.01193 0.00313 0.01193 A3 0.01089 0.06511 0.01171 0.01089 0.01171 A4 -0.00771 0.04257 -0.00016 -0.00772 -0.00016 A5 0.01089 0.06511 0.01171 0.01089 0.01171 A6 0.00313 -0.02596 0.01193 0.00314 0.01194 D1 -0.01326 -0.05325 -0.00641 -0.01326 -0.00641 D2 -0.00208 -0.00897 -0.00101 -0.00208 -0.00101 D3 -0.00208 -0.00897 -0.00101 -0.00208 -0.00101 D4 0.00909 0.03530 0.00440 0.00909 0.00440 A1 A2 A3 A4 A5 A1 0.16334 A2 -0.01950 0.12536 A3 -0.01405 -0.04038 0.17006 A4 0.00334 -0.01951 -0.01405 0.16334 A5 -0.01406 -0.04038 0.01006 -0.01406 0.17006 A6 -0.01950 -0.03464 -0.04038 -0.01950 -0.04039 D1 0.00305 -0.01050 -0.01514 0.00306 -0.01513 D2 0.00096 -0.00510 0.00018 0.00096 0.00018 D3 0.00097 -0.00510 0.00018 0.00097 0.00018 D4 -0.00112 0.00030 0.01549 -0.00112 0.01549 A6 D1 D2 D3 D4 A6 0.12535 D1 -0.01050 0.03400 D2 -0.00510 0.00463 0.00327 D3 -0.00510 0.00463 0.00097 0.00327 D4 0.00030 -0.02245 -0.00269 -0.00269 0.01937 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01050 0.04659 0.13066 0.16000 0.16000 Eigenvalues --- 0.19356 0.36797 0.44328 0.44553 0.44553 Eigenvalues --- 0.464641000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.01019347D-08 EMin= 1.05044287D-02 Quartic linear search produced a step of 0.05416. Iteration 1 RMS(Cart)= 0.00051177 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92249 -0.00000 -0.00000 -0.00003 -0.00003 1.92245 R2 2.73240 0.00001 -0.00012 -0.00025 -0.00037 2.73203 R3 1.91051 0.00000 -0.00001 -0.00002 -0.00003 1.91048 R4 1.92249 -0.00000 -0.00000 -0.00003 -0.00003 1.92245 R5 1.91051 0.00000 -0.00001 -0.00002 -0.00003 1.91048 A1 1.95708 -0.00149 0.00024 0.00015 0.00038 1.95746 A2 1.92557 -0.00290 0.00040 -0.00014 0.00026 1.92583 A3 1.90457 -0.00156 0.00018 0.00020 0.00038 1.90494 A4 1.95709 -0.00149 0.00024 0.00015 0.00038 1.95747 A5 1.90457 -0.00156 0.00018 0.00020 0.00038 1.90494 A6 1.92557 -0.00290 0.00040 -0.00014 0.00026 1.92583 D1 -1.43117 0.00984 -0.00000 0.00000 0.00000 -1.43117 D2 0.70763 0.00405 0.00079 0.00007 0.00085 0.70848 D3 0.70762 0.00405 0.00079 0.00007 0.00085 0.70847 D4 2.84642 -0.00174 0.00157 0.00013 0.00171 2.84812 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001042 0.001800 YES RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-8.140848D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0173 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4459 -DE/DX = 0.0 ! ! R3 R(2,5) 1.011 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0173 -DE/DX = 0.0 ! ! R5 R(3,6) 1.011 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.1324 -DE/DX = -0.0015 ! ! A2 A(1,2,5) 110.327 -DE/DX = -0.0029 ! ! A3 A(3,2,5) 109.1237 -DE/DX = -0.0016 ! ! A4 A(2,3,4) 112.1328 -DE/DX = -0.0015 ! ! A5 A(2,3,6) 109.1237 -DE/DX = -0.0016 ! ! A6 A(4,3,6) 110.3272 -DE/DX = -0.0029 ! ! D1 D(1,2,3,4) -82.0001 -DE/DX = 0.0098 ! ! D2 D(1,2,3,6) 40.5439 -DE/DX = 0.0041 ! ! D3 D(5,2,3,4) 40.5435 -DE/DX = 0.0041 ! ! D4 D(5,2,3,6) 163.0876 -DE/DX = -0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00298828 RMS(Int)= 0.00281783 Iteration 2 RMS(Cart)= 0.00001349 RMS(Int)= 0.00281780 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00281780 Iteration 1 RMS(Cart)= 0.00116721 RMS(Int)= 0.00110381 Iteration 2 RMS(Cart)= 0.00045708 RMS(Int)= 0.00122846 Iteration 3 RMS(Cart)= 0.00017926 RMS(Int)= 0.00133478 Iteration 4 RMS(Cart)= 0.00007034 RMS(Int)= 0.00138310 Iteration 5 RMS(Cart)= 0.00002761 RMS(Int)= 0.00140295 Iteration 6 RMS(Cart)= 0.00001084 RMS(Int)= 0.00141088 Iteration 7 RMS(Cart)= 0.00000425 RMS(Int)= 0.00141400 Iteration 8 RMS(Cart)= 0.00000167 RMS(Int)= 0.00141524 Iteration 9 RMS(Cart)= 0.00000066 RMS(Int)= 0.00141572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.103296 -0.979894 1.202041 2 7 0 0.195066 -0.269408 0.537863 3 7 0 1.495188 0.269407 0.868750 4 1 0 1.439751 0.979895 1.594751 5 1 0 -0.477015 0.485412 0.512570 6 1 0 2.097595 -0.485413 1.167812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017321 0.000000 3 N 2.055964 1.445727 0.000000 4 H 2.525071 2.055969 1.017321 0.000000 5 H 1.661974 1.010983 2.015716 2.256019 0.000000 6 H 2.256015 2.015716 1.010983 1.661975 2.828509 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.6738046 24.8607497 23.0992786 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3270928316 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.69D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000706 -0.001550 -0.002771 Rot= 1.000000 0.000102 0.000000 -0.000400 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.904089617 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003942595 0.005978347 0.004985827 2 7 0.004851547 -0.009624946 -0.004477975 3 7 -0.002120540 0.009625198 -0.006252588 4 1 0.001079481 -0.005978592 0.006263897 5 1 -0.000140590 0.000174062 -0.000311961 6 1 0.000272697 -0.000174069 -0.000207200 ------------------------------------------------------------------- Cartesian Forces: Max 0.009625198 RMS 0.004859405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009328590 RMS 0.003099222 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 280 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45188 R2 0.00216 0.28459 R3 0.00249 0.00595 0.44469 R4 0.00635 0.00217 0.00248 0.45188 R5 0.00249 0.00595 -0.00084 0.00248 0.44468 A1 -0.00771 0.04257 -0.00016 -0.00772 -0.00016 A2 0.00313 -0.02596 0.01193 0.00313 0.01193 A3 0.01089 0.06511 0.01171 0.01089 0.01171 A4 -0.00771 0.04257 -0.00016 -0.00772 -0.00016 A5 0.01089 0.06511 0.01171 0.01089 0.01171 A6 0.00313 -0.02596 0.01193 0.00314 0.01194 D1 -0.01326 -0.05325 -0.00641 -0.01326 -0.00641 D2 -0.00208 -0.00897 -0.00101 -0.00208 -0.00101 D3 -0.00208 -0.00897 -0.00101 -0.00208 -0.00101 D4 0.00909 0.03530 0.00440 0.00909 0.00440 A1 A2 A3 A4 A5 A1 0.16334 A2 -0.01950 0.12536 A3 -0.01405 -0.04038 0.17006 A4 0.00334 -0.01951 -0.01405 0.16334 A5 -0.01406 -0.04038 0.01006 -0.01406 0.17006 A6 -0.01950 -0.03464 -0.04038 -0.01950 -0.04039 D1 0.00305 -0.01050 -0.01514 0.00306 -0.01513 D2 0.00096 -0.00510 0.00018 0.00096 0.00018 D3 0.00097 -0.00510 0.00018 0.00097 0.00018 D4 -0.00112 0.00030 0.01549 -0.00112 0.01549 A6 D1 D2 D3 D4 A6 0.12535 D1 -0.01050 0.03400 D2 -0.00510 0.00463 0.00327 D3 -0.00510 0.00463 0.00097 0.00327 D4 0.00030 -0.02245 -0.00269 -0.00269 0.01937 ITU= 0 Eigenvalues --- 0.01054 0.04726 0.13054 0.16000 0.16000 Eigenvalues --- 0.19359 0.36807 0.44329 0.44553 0.44553 Eigenvalues --- 0.464651000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.65855890D-05 EMin= 1.05356203D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00802812 RMS(Int)= 0.00007439 Iteration 2 RMS(Cart)= 0.00006096 RMS(Int)= 0.00002273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002273 Iteration 1 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000616 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92246 0.00024 0.00000 -0.00002 -0.00002 1.92244 R2 2.73203 0.00056 0.00000 -0.00217 -0.00217 2.72985 R3 1.91048 0.00023 0.00000 -0.00023 -0.00023 1.91025 R4 1.92246 0.00024 0.00000 -0.00002 -0.00002 1.92244 R5 1.91048 0.00023 0.00000 -0.00023 -0.00023 1.91025 A1 1.95477 -0.00126 0.00000 0.00435 0.00432 1.95909 A2 1.92069 -0.00277 0.00000 0.00726 0.00721 1.92790 A3 1.90212 -0.00140 0.00000 0.00332 0.00329 1.90541 A4 1.95478 -0.00126 0.00000 0.00435 0.00432 1.95910 A5 1.90212 -0.00140 0.00000 0.00332 0.00329 1.90541 A6 1.92069 -0.00277 0.00000 0.00726 0.00721 1.92790 D1 -1.41372 0.00933 0.00000 0.00000 -0.00000 -1.41372 D2 0.71565 0.00402 0.00000 0.01433 0.01434 0.72999 D3 0.71564 0.00402 0.00000 0.01433 0.01434 0.72998 D4 2.84501 -0.00128 0.00000 0.02866 0.02869 2.87370 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.017313 0.001800 NO RMS Displacement 0.008023 0.001200 NO Predicted change in Energy=-8.831189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.107353 -0.980525 1.204862 2 7 0 0.194458 -0.269473 0.542869 3 7 0 1.493329 0.269472 0.873437 4 1 0 1.441964 0.980526 1.599168 5 1 0 -0.477595 0.484599 0.503408 6 1 0 2.102485 -0.484600 1.160042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017310 0.000000 3 N 2.057795 1.444577 0.000000 4 H 2.530134 2.057798 1.017310 0.000000 5 H 1.666045 1.010860 2.016865 2.265247 0.000000 6 H 2.265245 2.016866 1.010860 1.666047 2.833255 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.0037628 24.8662517 23.0959361 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3328371783 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.75D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001554 -0.000338 0.006106 Rot= 1.000000 0.000022 0.000000 -0.000087 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.904098490 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003999980 0.006457101 0.005110049 2 7 0.005348189 -0.009876873 -0.004751246 3 7 -0.002426258 0.009876921 -0.006730124 4 1 0.001070621 -0.006457198 0.006400572 5 1 -0.000017632 -0.000011599 -0.000019831 6 1 0.000025060 0.000011648 -0.000009422 ------------------------------------------------------------------- Cartesian Forces: Max 0.009876921 RMS 0.005083099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009929114 RMS 0.003280442 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 280 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.87D-06 DEPred=-8.83D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 8.4853D-01 1.1234D-01 Trust test= 1.00D+00 RLast= 3.74D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45198 R2 0.00229 0.28465 R3 0.00253 0.00596 0.44469 R4 0.00645 0.00229 0.00253 0.45198 R5 0.00253 0.00596 -0.00084 0.00253 0.44468 A1 -0.00772 0.04243 -0.00022 -0.00773 -0.00022 A2 0.00319 -0.02587 0.01196 0.00320 0.01197 A3 0.01068 0.06456 0.01148 0.01069 0.01148 A4 -0.00772 0.04244 -0.00022 -0.00773 -0.00022 A5 0.01068 0.06455 0.01147 0.01069 0.01148 A6 0.00319 -0.02587 0.01197 0.00320 0.01197 D1 -0.01323 -0.05290 -0.00626 -0.01323 -0.00625 D2 -0.00204 -0.00886 -0.00096 -0.00205 -0.00096 D3 -0.00205 -0.00886 -0.00096 -0.00205 -0.00096 D4 0.00914 0.03519 0.00434 0.00914 0.00434 A1 A2 A3 A4 A5 A1 0.16321 A2 -0.01950 0.12540 A3 -0.01435 -0.04049 0.16969 A4 0.00321 -0.01951 -0.01435 0.16321 A5 -0.01436 -0.04049 0.00969 -0.01436 0.16969 A6 -0.01950 -0.03460 -0.04049 -0.01950 -0.04050 D1 0.00339 -0.01050 -0.01439 0.00339 -0.01439 D2 0.00103 -0.00508 0.00028 0.00103 0.00028 D3 0.00104 -0.00508 0.00027 0.00104 0.00027 D4 -0.00131 0.00034 0.01495 -0.00131 0.01494 A6 D1 D2 D3 D4 A6 0.12539 D1 -0.01050 0.03318 D2 -0.00508 0.00446 0.00324 D3 -0.00508 0.00446 0.00094 0.00324 D4 0.00034 -0.02196 -0.00257 -0.00257 0.01912 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01031 0.04621 0.13094 0.16000 0.16000 Eigenvalues --- 0.19393 0.36709 0.44319 0.44553 0.44553 Eigenvalues --- 0.464751000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.94676820D-08 EMin= 1.03066626D-02 Quartic linear search produced a step of 0.05362. Iteration 1 RMS(Cart)= 0.00050279 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92244 -0.00000 -0.00000 -0.00003 -0.00003 1.92240 R2 2.72985 0.00001 -0.00012 -0.00025 -0.00036 2.72949 R3 1.91025 0.00000 -0.00001 -0.00002 -0.00003 1.91022 R4 1.92244 -0.00000 -0.00000 -0.00003 -0.00003 1.92240 R5 1.91025 0.00000 -0.00001 -0.00002 -0.00003 1.91022 A1 1.95909 -0.00151 0.00023 0.00015 0.00038 1.95947 A2 1.92790 -0.00291 0.00039 -0.00013 0.00025 1.92815 A3 1.90541 -0.00157 0.00018 0.00020 0.00037 1.90578 A4 1.95910 -0.00151 0.00023 0.00015 0.00038 1.95947 A5 1.90541 -0.00157 0.00018 0.00020 0.00037 1.90578 A6 1.92790 -0.00291 0.00039 -0.00013 0.00025 1.92815 D1 -1.41372 0.00993 -0.00000 0.00000 0.00000 -1.41372 D2 0.72999 0.00408 0.00077 0.00007 0.00084 0.73083 D3 0.72998 0.00408 0.00077 0.00007 0.00084 0.73082 D4 2.87370 -0.00177 0.00154 0.00014 0.00168 2.87537 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001020 0.001800 YES RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-7.889274D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0173 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4446 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0109 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0173 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0109 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.2476 -DE/DX = -0.0015 ! ! A2 A(1,2,5) 110.4605 -DE/DX = -0.0029 ! ! A3 A(3,2,5) 109.1717 -DE/DX = -0.0016 ! ! A4 A(2,3,4) 112.2479 -DE/DX = -0.0015 ! ! A5 A(2,3,6) 109.1718 -DE/DX = -0.0016 ! ! A6 A(4,3,6) 110.4606 -DE/DX = -0.0029 ! ! D1 D(1,2,3,4) -81.0001 -DE/DX = 0.0099 ! ! D2 D(1,2,3,6) 41.8255 -DE/DX = 0.0041 ! ! D3 D(5,2,3,4) 41.825 -DE/DX = 0.0041 ! ! D4 D(5,2,3,6) 164.6507 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00298663 RMS(Int)= 0.00281355 Iteration 2 RMS(Cart)= 0.00001346 RMS(Int)= 0.00281352 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00281352 Iteration 1 RMS(Cart)= 0.00116304 RMS(Int)= 0.00109882 Iteration 2 RMS(Cart)= 0.00045409 RMS(Int)= 0.00122278 Iteration 3 RMS(Cart)= 0.00017755 RMS(Int)= 0.00132816 Iteration 4 RMS(Cart)= 0.00006946 RMS(Int)= 0.00137590 Iteration 5 RMS(Cart)= 0.00002718 RMS(Int)= 0.00139545 Iteration 6 RMS(Cart)= 0.00001064 RMS(Int)= 0.00140322 Iteration 7 RMS(Cart)= 0.00000416 RMS(Int)= 0.00140629 Iteration 8 RMS(Cart)= 0.00000163 RMS(Int)= 0.00140749 Iteration 9 RMS(Cart)= 0.00000064 RMS(Int)= 0.00140796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.106452 -0.975921 1.208930 2 7 0 0.195609 -0.270733 0.540830 3 7 0 1.493293 0.270732 0.871096 4 1 0 1.439229 0.975922 1.602310 5 1 0 -0.476197 0.483584 0.502257 6 1 0 2.101807 -0.483584 1.158363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017294 0.000000 3 N 2.056079 1.444384 0.000000 4 H 2.520628 2.056083 1.017294 0.000000 5 H 1.663205 1.010844 2.015004 2.263044 0.000000 6 H 2.263042 2.015005 1.010844 1.663207 2.830546 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.8416684 24.8750612 23.1338025 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3443661224 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.73D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000703 -0.001567 -0.002759 Rot= 1.000000 0.000103 -0.000000 -0.000405 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.904375888 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003989418 0.006070037 0.004959556 2 7 0.004928932 -0.009777466 -0.004449941 3 7 -0.002201912 0.009777728 -0.006264940 4 1 0.001133138 -0.006070310 0.006263312 5 1 -0.000140278 0.000169460 -0.000305897 6 1 0.000269538 -0.000169448 -0.000202090 ------------------------------------------------------------------- Cartesian Forces: Max 0.009777728 RMS 0.004912574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009416095 RMS 0.003124980 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 281 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45198 R2 0.00229 0.28465 R3 0.00253 0.00596 0.44469 R4 0.00645 0.00229 0.00253 0.45198 R5 0.00253 0.00596 -0.00084 0.00253 0.44468 A1 -0.00772 0.04243 -0.00022 -0.00773 -0.00022 A2 0.00319 -0.02587 0.01196 0.00320 0.01197 A3 0.01068 0.06456 0.01148 0.01069 0.01148 A4 -0.00772 0.04244 -0.00022 -0.00773 -0.00022 A5 0.01068 0.06455 0.01147 0.01069 0.01148 A6 0.00319 -0.02587 0.01197 0.00320 0.01197 D1 -0.01323 -0.05290 -0.00626 -0.01323 -0.00625 D2 -0.00204 -0.00886 -0.00096 -0.00205 -0.00096 D3 -0.00205 -0.00886 -0.00096 -0.00205 -0.00096 D4 0.00914 0.03519 0.00434 0.00914 0.00434 A1 A2 A3 A4 A5 A1 0.16321 A2 -0.01950 0.12540 A3 -0.01435 -0.04049 0.16969 A4 0.00321 -0.01951 -0.01435 0.16321 A5 -0.01436 -0.04049 0.00969 -0.01436 0.16969 A6 -0.01950 -0.03460 -0.04049 -0.01950 -0.04050 D1 0.00339 -0.01050 -0.01439 0.00339 -0.01439 D2 0.00103 -0.00508 0.00028 0.00103 0.00028 D3 0.00104 -0.00508 0.00027 0.00104 0.00027 D4 -0.00131 0.00034 0.01495 -0.00131 0.01494 A6 D1 D2 D3 D4 A6 0.12539 D1 -0.01050 0.03318 D2 -0.00508 0.00446 0.00324 D3 -0.00508 0.00446 0.00094 0.00324 D4 0.00034 -0.02196 -0.00257 -0.00257 0.01912 ITU= 0 Eigenvalues --- 0.01034 0.04689 0.13083 0.16000 0.16000 Eigenvalues --- 0.19395 0.36719 0.44320 0.44553 0.44553 Eigenvalues --- 0.464761000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.58642246D-05 EMin= 1.03358798D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00791384 RMS(Int)= 0.00007223 Iteration 2 RMS(Cart)= 0.00005930 RMS(Int)= 0.00002225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002225 Iteration 1 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92241 0.00023 0.00000 -0.00002 -0.00002 1.92239 R2 2.72949 0.00056 0.00000 -0.00212 -0.00212 2.72737 R3 1.91022 0.00023 0.00000 -0.00021 -0.00021 1.91000 R4 1.92241 0.00023 0.00000 -0.00002 -0.00002 1.92239 R5 1.91022 0.00023 0.00000 -0.00021 -0.00021 1.91000 A1 1.95677 -0.00128 0.00000 0.00428 0.00425 1.96103 A2 1.92304 -0.00278 0.00000 0.00708 0.00703 1.93007 A3 1.90295 -0.00142 0.00000 0.00330 0.00327 1.90622 A4 1.95678 -0.00128 0.00000 0.00428 0.00425 1.96103 A5 1.90295 -0.00142 0.00000 0.00330 0.00327 1.90623 A6 1.92305 -0.00278 0.00000 0.00708 0.00703 1.93007 D1 -1.39626 0.00942 0.00000 0.00000 -0.00000 -1.39627 D2 0.73799 0.00405 0.00000 0.01412 0.01414 0.75212 D3 0.73798 0.00405 0.00000 0.01412 0.01413 0.75211 D4 2.87223 -0.00132 0.00000 0.02824 0.02827 2.90050 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.017025 0.001800 NO RMS Displacement 0.007909 0.001200 NO Predicted change in Energy=-8.458900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.110507 -0.976506 1.211687 2 7 0 0.194985 -0.270755 0.545763 3 7 0 1.491482 0.270754 0.875727 4 1 0 1.441471 0.976506 1.606669 5 1 0 -0.476702 0.482673 0.493248 6 1 0 2.106559 -0.482673 1.150691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017283 0.000000 3 N 2.057886 1.443264 0.000000 4 H 2.525649 2.057889 1.017283 0.000000 5 H 1.667171 1.010730 2.016173 2.272216 0.000000 6 H 2.272217 2.016175 1.010730 1.667172 2.835024 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.1696774 24.8791986 23.1307211 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3497886011 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.79D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001533 -0.000280 0.006024 Rot= 1.000000 0.000018 -0.000000 -0.000072 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.904384376 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004038943 0.006533764 0.005069476 2 7 0.005419522 -0.010013695 -0.004703181 3 7 -0.002511885 0.010013769 -0.006721988 4 1 0.001124220 -0.006533885 0.006383638 5 1 -0.000017360 -0.000011676 -0.000019053 6 1 0.000024444 0.000011722 -0.000008893 ------------------------------------------------------------------- Cartesian Forces: Max 0.010013769 RMS 0.005125894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009993078 RMS 0.003298478 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 281 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.49D-06 DEPred=-8.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 8.4853D-01 1.1062D-01 Trust test= 1.00D+00 RLast= 3.69D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45208 R2 0.00242 0.28468 R3 0.00258 0.00596 0.44468 R4 0.00655 0.00242 0.00258 0.45208 R5 0.00258 0.00596 -0.00085 0.00258 0.44468 A1 -0.00774 0.04229 -0.00029 -0.00774 -0.00029 A2 0.00326 -0.02578 0.01200 0.00326 0.01200 A3 0.01048 0.06398 0.01123 0.01048 0.01124 A4 -0.00774 0.04229 -0.00029 -0.00774 -0.00029 A5 0.01048 0.06397 0.01123 0.01048 0.01124 A6 0.00326 -0.02578 0.01200 0.00326 0.01201 D1 -0.01318 -0.05252 -0.00608 -0.01318 -0.00608 D2 -0.00200 -0.00873 -0.00090 -0.00200 -0.00090 D3 -0.00200 -0.00873 -0.00090 -0.00200 -0.00090 D4 0.00918 0.03506 0.00428 0.00918 0.00427 A1 A2 A3 A4 A5 A1 0.16308 A2 -0.01950 0.12544 A3 -0.01465 -0.04059 0.16932 A4 0.00308 -0.01950 -0.01465 0.16308 A5 -0.01466 -0.04059 0.00932 -0.01466 0.16933 A6 -0.01949 -0.03456 -0.04059 -0.01949 -0.04060 D1 0.00372 -0.01050 -0.01366 0.00372 -0.01365 D2 0.00110 -0.00506 0.00037 0.00110 0.00038 D3 0.00111 -0.00506 0.00037 0.00111 0.00037 D4 -0.00150 0.00038 0.01440 -0.00150 0.01440 A6 D1 D2 D3 D4 A6 0.12543 D1 -0.01050 0.03234 D2 -0.00506 0.00428 0.00322 D3 -0.00506 0.00428 0.00092 0.00322 D4 0.00039 -0.02147 -0.00244 -0.00244 0.01888 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01013 0.04585 0.13122 0.16000 0.16000 Eigenvalues --- 0.19430 0.36617 0.44310 0.44553 0.44553 Eigenvalues --- 0.464861000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.85543315D-08 EMin= 1.01287561D-02 Quartic linear search produced a step of 0.05274. Iteration 1 RMS(Cart)= 0.00049026 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92239 -0.00000 -0.00000 -0.00003 -0.00003 1.92235 R2 2.72737 0.00001 -0.00011 -0.00024 -0.00036 2.72702 R3 1.91000 0.00000 -0.00001 -0.00002 -0.00003 1.90997 R4 1.92239 -0.00000 -0.00000 -0.00003 -0.00003 1.92235 R5 1.91000 0.00000 -0.00001 -0.00002 -0.00003 1.90997 A1 1.96103 -0.00152 0.00022 0.00014 0.00037 1.96139 A2 1.93007 -0.00291 0.00037 -0.00013 0.00024 1.93031 A3 1.90622 -0.00158 0.00017 0.00019 0.00036 1.90659 A4 1.96103 -0.00152 0.00022 0.00014 0.00037 1.96140 A5 1.90623 -0.00158 0.00017 0.00019 0.00036 1.90659 A6 1.93007 -0.00291 0.00037 -0.00013 0.00024 1.93031 D1 -1.39627 0.00999 -0.00000 0.00000 0.00000 -1.39626 D2 0.75212 0.00410 0.00075 0.00007 0.00082 0.75294 D3 0.75211 0.00410 0.00075 0.00007 0.00082 0.75293 D4 2.90050 -0.00180 0.00149 0.00014 0.00163 2.90214 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000990 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-7.566399D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0173 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4433 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0107 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0173 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0107 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.3586 -DE/DX = -0.0015 ! ! A2 A(1,2,5) 110.5848 -DE/DX = -0.0029 ! ! A3 A(3,2,5) 109.2186 -DE/DX = -0.0016 ! ! A4 A(2,3,4) 112.3589 -DE/DX = -0.0015 ! ! A5 A(2,3,6) 109.2188 -DE/DX = -0.0016 ! ! A6 A(4,3,6) 110.585 -DE/DX = -0.0029 ! ! D1 D(1,2,3,4) -80.0001 -DE/DX = 0.01 ! ! D2 D(1,2,3,6) 43.0935 -DE/DX = 0.0041 ! ! D3 D(5,2,3,4) 43.093 -DE/DX = 0.0041 ! ! D4 D(5,2,3,6) 166.1866 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00298474 RMS(Int)= 0.00280943 Iteration 2 RMS(Cart)= 0.00001344 RMS(Int)= 0.00280940 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00280940 Iteration 1 RMS(Cart)= 0.00115893 RMS(Int)= 0.00109403 Iteration 2 RMS(Cart)= 0.00045117 RMS(Int)= 0.00121732 Iteration 3 RMS(Cart)= 0.00017590 RMS(Int)= 0.00132181 Iteration 4 RMS(Cart)= 0.00006862 RMS(Int)= 0.00136900 Iteration 5 RMS(Cart)= 0.00002677 RMS(Int)= 0.00138826 Iteration 6 RMS(Cart)= 0.00001045 RMS(Int)= 0.00139590 Iteration 7 RMS(Cart)= 0.00000408 RMS(Int)= 0.00139890 Iteration 8 RMS(Cart)= 0.00000159 RMS(Int)= 0.00140007 Iteration 9 RMS(Cart)= 0.00000062 RMS(Int)= 0.00140053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.109608 -0.971882 1.215712 2 7 0 0.196140 -0.272028 0.543734 3 7 0 1.491438 0.272027 0.873393 4 1 0 1.438758 0.971883 1.609775 5 1 0 -0.475324 0.481641 0.492125 6 1 0 2.105885 -0.481641 1.149046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017267 0.000000 3 N 2.056172 1.443076 0.000000 4 H 2.516138 2.056176 1.017267 0.000000 5 H 1.664349 1.010715 2.014313 2.270064 0.000000 6 H 2.270064 2.014315 1.010715 1.664350 2.832330 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.0060498 24.8879573 23.1685352 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3612355183 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.76D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000700 -0.001584 -0.002749 Rot= 1.000000 0.000104 -0.000000 -0.000409 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.904663066 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004027021 0.006147044 0.004920522 2 7 0.004993916 -0.009907934 -0.004409756 3 7 -0.002278193 0.009908177 -0.006260685 4 1 0.001184803 -0.006147315 0.006247069 5 1 -0.000139945 0.000165106 -0.000300035 6 1 0.000266440 -0.000165077 -0.000197114 ------------------------------------------------------------------- Cartesian Forces: Max 0.009908177 RMS 0.004954337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009480670 RMS 0.003143264 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 282 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45208 R2 0.00242 0.28468 R3 0.00258 0.00596 0.44468 R4 0.00655 0.00242 0.00258 0.45208 R5 0.00258 0.00596 -0.00085 0.00258 0.44468 A1 -0.00774 0.04229 -0.00029 -0.00774 -0.00029 A2 0.00326 -0.02578 0.01200 0.00326 0.01200 A3 0.01048 0.06398 0.01123 0.01048 0.01124 A4 -0.00774 0.04229 -0.00029 -0.00774 -0.00029 A5 0.01048 0.06397 0.01123 0.01048 0.01124 A6 0.00326 -0.02578 0.01200 0.00326 0.01201 D1 -0.01318 -0.05252 -0.00608 -0.01318 -0.00608 D2 -0.00200 -0.00873 -0.00090 -0.00200 -0.00090 D3 -0.00200 -0.00873 -0.00090 -0.00200 -0.00090 D4 0.00918 0.03506 0.00428 0.00918 0.00427 A1 A2 A3 A4 A5 A1 0.16308 A2 -0.01950 0.12544 A3 -0.01465 -0.04059 0.16932 A4 0.00308 -0.01950 -0.01465 0.16308 A5 -0.01466 -0.04059 0.00932 -0.01466 0.16933 A6 -0.01949 -0.03456 -0.04059 -0.01949 -0.04060 D1 0.00372 -0.01050 -0.01366 0.00372 -0.01365 D2 0.00110 -0.00506 0.00037 0.00110 0.00038 D3 0.00111 -0.00506 0.00037 0.00111 0.00037 D4 -0.00150 0.00038 0.01440 -0.00150 0.01440 A6 D1 D2 D3 D4 A6 0.12543 D1 -0.01050 0.03234 D2 -0.00506 0.00428 0.00322 D3 -0.00506 0.00428 0.00092 0.00322 D4 0.00039 -0.02147 -0.00244 -0.00244 0.01888 ITU= 0 Eigenvalues --- 0.01016 0.04653 0.13111 0.16000 0.16000 Eigenvalues --- 0.19432 0.36628 0.44311 0.44553 0.44553 Eigenvalues --- 0.464871000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.51524990D-05 EMin= 1.01560529D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00778746 RMS(Int)= 0.00006987 Iteration 2 RMS(Cart)= 0.00005746 RMS(Int)= 0.00002169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002169 Iteration 1 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000522 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92236 0.00023 0.00000 -0.00002 -0.00002 1.92233 R2 2.72702 0.00057 0.00000 -0.00205 -0.00205 2.72497 R3 1.90997 0.00023 0.00000 -0.00020 -0.00020 1.90978 R4 1.92236 0.00023 0.00000 -0.00002 -0.00002 1.92233 R5 1.90997 0.00023 0.00000 -0.00020 -0.00020 1.90978 A1 1.95870 -0.00129 0.00000 0.00421 0.00418 1.96288 A2 1.92523 -0.00279 0.00000 0.00689 0.00684 1.93207 A3 1.90376 -0.00143 0.00000 0.00328 0.00325 1.90701 A4 1.95871 -0.00129 0.00000 0.00421 0.00418 1.96289 A5 1.90377 -0.00143 0.00000 0.00328 0.00325 1.90702 A6 1.92524 -0.00279 0.00000 0.00689 0.00684 1.93207 D1 -1.37881 0.00948 0.00000 0.00000 -0.00000 -1.37881 D2 0.76008 0.00406 0.00000 0.01389 0.01390 0.77399 D3 0.76007 0.00406 0.00000 0.01389 0.01390 0.77398 D4 2.89897 -0.00136 0.00000 0.02778 0.02781 2.92678 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.016709 0.001800 NO RMS Displacement 0.007782 0.001200 NO Predicted change in Energy=-8.088680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.113653 -0.972423 1.218401 2 7 0 0.195502 -0.272009 0.548585 3 7 0 1.489680 0.272008 0.877959 4 1 0 1.441024 0.972423 1.614070 5 1 0 -0.475759 0.480639 0.483283 6 1 0 2.110495 -0.480638 1.141488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017256 0.000000 3 N 2.057956 1.441991 0.000000 4 H 2.521111 2.057959 1.017255 0.000000 5 H 1.668205 1.010611 2.015501 2.279164 0.000000 6 H 2.279166 2.015504 1.010611 1.668206 2.836547 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.3312904 24.8906804 23.1656179 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3662761563 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.83D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001510 -0.000225 0.005932 Rot= 1.000000 0.000015 -0.000000 -0.000058 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.904671171 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004068604 0.006595691 0.005016712 2 7 0.005478496 -0.010127710 -0.004643743 3 7 -0.002592082 0.010127792 -0.006697931 4 1 0.001175478 -0.006595812 0.006351500 5 1 -0.000016994 -0.000011666 -0.000018220 6 1 0.000023707 0.000011704 -0.000008316 ------------------------------------------------------------------- Cartesian Forces: Max 0.010127792 RMS 0.005157280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010034267 RMS 0.003309117 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 282 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.11D-06 DEPred=-8.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 8.4853D-01 1.0874D-01 Trust test= 1.00D+00 RLast= 3.62D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45218 R2 0.00255 0.28471 R3 0.00262 0.00595 0.44467 R4 0.00665 0.00255 0.00262 0.45218 R5 0.00262 0.00595 -0.00086 0.00262 0.44466 A1 -0.00775 0.04215 -0.00035 -0.00775 -0.00036 A2 0.00332 -0.02568 0.01203 0.00332 0.01204 A3 0.01027 0.06339 0.01099 0.01027 0.01099 A4 -0.00775 0.04215 -0.00035 -0.00775 -0.00035 A5 0.01027 0.06338 0.01099 0.01027 0.01099 A6 0.00332 -0.02568 0.01204 0.00333 0.01204 D1 -0.01313 -0.05211 -0.00590 -0.01313 -0.00589 D2 -0.00195 -0.00859 -0.00084 -0.00195 -0.00085 D3 -0.00195 -0.00859 -0.00084 -0.00195 -0.00084 D4 0.00923 0.03493 0.00421 0.00922 0.00421 A1 A2 A3 A4 A5 A1 0.16296 A2 -0.01949 0.12548 A3 -0.01494 -0.04068 0.16896 A4 0.00296 -0.01949 -0.01494 0.16296 A5 -0.01495 -0.04068 0.00896 -0.01495 0.16897 A6 -0.01948 -0.03452 -0.04068 -0.01948 -0.04069 D1 0.00404 -0.01051 -0.01294 0.00404 -0.01293 D2 0.00118 -0.00504 0.00047 0.00118 0.00047 D3 0.00118 -0.00504 0.00046 0.00118 0.00046 D4 -0.00168 0.00043 0.01387 -0.00168 0.01386 A6 D1 D2 D3 D4 A6 0.12547 D1 -0.01051 0.03149 D2 -0.00504 0.00410 0.00320 D3 -0.00504 0.00410 0.00090 0.00320 D4 0.00044 -0.02098 -0.00231 -0.00231 0.01865 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00997 0.04551 0.13150 0.16000 0.16000 Eigenvalues --- 0.19468 0.36524 0.44300 0.44553 0.44553 Eigenvalues --- 0.464981000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.73849502D-08 EMin= 9.97174745D-03 Quartic linear search produced a step of 0.05151. Iteration 1 RMS(Cart)= 0.00047424 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92233 -0.00000 -0.00000 -0.00003 -0.00003 1.92230 R2 2.72497 0.00001 -0.00011 -0.00024 -0.00035 2.72462 R3 1.90978 0.00000 -0.00001 -0.00002 -0.00003 1.90975 R4 1.92233 -0.00000 -0.00000 -0.00003 -0.00003 1.92230 R5 1.90978 0.00000 -0.00001 -0.00002 -0.00003 1.90975 A1 1.96288 -0.00152 0.00022 0.00014 0.00036 1.96324 A2 1.93207 -0.00290 0.00035 -0.00013 0.00022 1.93229 A3 1.90701 -0.00159 0.00017 0.00019 0.00036 1.90737 A4 1.96289 -0.00152 0.00022 0.00014 0.00036 1.96324 A5 1.90702 -0.00159 0.00017 0.00019 0.00036 1.90737 A6 1.93207 -0.00290 0.00035 -0.00013 0.00022 1.93230 D1 -1.37881 0.01003 -0.00000 0.00000 0.00000 -1.37881 D2 0.77399 0.00411 0.00072 0.00007 0.00079 0.77478 D3 0.77398 0.00411 0.00072 0.00007 0.00079 0.77477 D4 2.92678 -0.00182 0.00143 0.00014 0.00158 2.92836 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000953 0.001800 YES RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-7.180052D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0173 -DE/DX = 0.0 ! ! R2 R(2,3) 1.442 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0106 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0173 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0106 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.4649 -DE/DX = -0.0015 ! ! A2 A(1,2,5) 110.6996 -DE/DX = -0.0029 ! ! A3 A(3,2,5) 109.2638 -DE/DX = -0.0016 ! ! A4 A(2,3,4) 112.4652 -DE/DX = -0.0015 ! ! A5 A(2,3,6) 109.264 -DE/DX = -0.0016 ! ! A6 A(4,3,6) 110.6997 -DE/DX = -0.0029 ! ! D1 D(1,2,3,4) -79.0001 -DE/DX = 0.01 ! ! D2 D(1,2,3,6) 44.3462 -DE/DX = 0.0041 ! ! D3 D(5,2,3,4) 44.3457 -DE/DX = 0.0041 ! ! D4 D(5,2,3,6) 167.692 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00298261 RMS(Int)= 0.00280551 Iteration 2 RMS(Cart)= 0.00001341 RMS(Int)= 0.00280548 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00280548 Iteration 1 RMS(Cart)= 0.00115489 RMS(Int)= 0.00108948 Iteration 2 RMS(Cart)= 0.00044836 RMS(Int)= 0.00121214 Iteration 3 RMS(Cart)= 0.00017432 RMS(Int)= 0.00131579 Iteration 4 RMS(Cart)= 0.00006781 RMS(Int)= 0.00136244 Iteration 5 RMS(Cart)= 0.00002639 RMS(Int)= 0.00138143 Iteration 6 RMS(Cart)= 0.00001027 RMS(Int)= 0.00138894 Iteration 7 RMS(Cart)= 0.00000400 RMS(Int)= 0.00139188 Iteration 8 RMS(Cart)= 0.00000155 RMS(Int)= 0.00139303 Iteration 9 RMS(Cart)= 0.00000061 RMS(Int)= 0.00139348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.112755 -0.967781 1.222383 2 7 0 0.196661 -0.273296 0.546564 3 7 0 1.489628 0.273295 0.875629 4 1 0 1.438333 0.967781 1.617138 5 1 0 -0.474400 0.479591 0.482192 6 1 0 2.109823 -0.479590 1.139880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017241 0.000000 3 N 2.056244 1.441808 0.000000 4 H 2.511594 2.056247 1.017240 0.000000 5 H 1.665399 1.010597 2.013643 2.277055 0.000000 6 H 2.277057 2.013646 1.010597 1.665400 2.833865 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.1659477 24.8993787 23.2033617 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3776295033 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.80D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000698 -0.001602 -0.002741 Rot= 1.000000 0.000105 -0.000000 -0.000414 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.904950518 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004055340 0.006209161 0.004869271 2 7 0.005046256 -0.010015782 -0.004357964 3 7 -0.002348911 0.010015983 -0.006240184 4 1 0.001234159 -0.006209402 0.006215613 5 1 -0.000139592 0.000160993 -0.000294423 6 1 0.000263428 -0.000160953 -0.000192312 ------------------------------------------------------------------- Cartesian Forces: Max 0.010015983 RMS 0.004984626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009522298 RMS 0.003154111 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 283 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45218 R2 0.00255 0.28471 R3 0.00262 0.00595 0.44467 R4 0.00665 0.00255 0.00262 0.45218 R5 0.00262 0.00595 -0.00086 0.00262 0.44466 A1 -0.00775 0.04215 -0.00035 -0.00775 -0.00036 A2 0.00332 -0.02568 0.01203 0.00332 0.01204 A3 0.01027 0.06339 0.01099 0.01027 0.01099 A4 -0.00775 0.04215 -0.00035 -0.00775 -0.00035 A5 0.01027 0.06338 0.01099 0.01027 0.01099 A6 0.00332 -0.02568 0.01204 0.00333 0.01204 D1 -0.01313 -0.05211 -0.00590 -0.01313 -0.00589 D2 -0.00195 -0.00859 -0.00084 -0.00195 -0.00085 D3 -0.00195 -0.00859 -0.00084 -0.00195 -0.00084 D4 0.00923 0.03493 0.00421 0.00922 0.00421 A1 A2 A3 A4 A5 A1 0.16296 A2 -0.01949 0.12548 A3 -0.01494 -0.04068 0.16896 A4 0.00296 -0.01949 -0.01494 0.16296 A5 -0.01495 -0.04068 0.00896 -0.01495 0.16897 A6 -0.01948 -0.03452 -0.04068 -0.01948 -0.04069 D1 0.00404 -0.01051 -0.01294 0.00404 -0.01293 D2 0.00118 -0.00504 0.00047 0.00118 0.00047 D3 0.00118 -0.00504 0.00046 0.00118 0.00046 D4 -0.00168 0.00043 0.01387 -0.00168 0.01386 A6 D1 D2 D3 D4 A6 0.12547 D1 -0.01051 0.03149 D2 -0.00504 0.00410 0.00320 D3 -0.00504 0.00410 0.00090 0.00320 D4 0.00044 -0.02098 -0.00231 -0.00231 0.01865 ITU= 0 Eigenvalues --- 0.01000 0.04619 0.13139 0.16000 0.16000 Eigenvalues --- 0.19470 0.36534 0.44301 0.44553 0.44553 Eigenvalues --- 0.464991000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44554186D-05 EMin= 9.99718595D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00764963 RMS(Int)= 0.00006733 Iteration 2 RMS(Cart)= 0.00005546 RMS(Int)= 0.00002106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002106 Iteration 1 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92231 0.00023 0.00000 -0.00002 -0.00002 1.92228 R2 2.72462 0.00057 0.00000 -0.00198 -0.00198 2.72265 R3 1.90975 0.00023 0.00000 -0.00018 -0.00018 1.90957 R4 1.92231 0.00023 0.00000 -0.00002 -0.00002 1.92228 R5 1.90975 0.00023 0.00000 -0.00018 -0.00018 1.90957 A1 1.96055 -0.00130 0.00000 0.00413 0.00410 1.96465 A2 1.92725 -0.00278 0.00000 0.00669 0.00664 1.93390 A3 1.90454 -0.00144 0.00000 0.00325 0.00322 1.90776 A4 1.96055 -0.00130 0.00000 0.00413 0.00410 1.96465 A5 1.90455 -0.00144 0.00000 0.00325 0.00322 1.90777 A6 1.92726 -0.00278 0.00000 0.00669 0.00664 1.93390 D1 -1.36136 0.00952 0.00000 0.00000 -0.00000 -1.36136 D2 0.78191 0.00407 0.00000 0.01364 0.01365 0.79556 D3 0.78190 0.00407 0.00000 0.01364 0.01365 0.79555 D4 2.92516 -0.00139 0.00000 0.02728 0.02730 2.95247 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.016368 0.001800 NO RMS Displacement 0.007644 0.001200 NO Predicted change in Energy=-7.723302D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.116781 -0.968279 1.224999 2 7 0 0.196008 -0.273239 0.551325 3 7 0 1.487925 0.273238 0.880122 4 1 0 1.440617 0.968279 1.621361 5 1 0 -0.474769 0.478507 0.473530 6 1 0 2.114288 -0.478506 1.132448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017229 0.000000 3 N 2.058006 1.440762 0.000000 4 H 2.516515 2.058008 1.017229 0.000000 5 H 1.669147 1.010503 2.014851 2.286066 0.000000 6 H 2.286070 2.014854 1.010504 1.669147 2.837828 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.4875986 24.9006501 23.2005119 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3822316151 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.87D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001484 -0.000172 0.005830 Rot= 1.000000 0.000011 -0.000000 -0.000044 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.904958245 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004088980 0.006642790 0.004952358 2 7 0.005524956 -0.010218550 -0.004573564 3 7 -0.002666414 0.010218621 -0.006658445 4 1 0.001224118 -0.006642892 0.006304699 5 1 -0.000016541 -0.000011572 -0.000017347 6 1 0.000022861 0.000011603 -0.000007701 ------------------------------------------------------------------- Cartesian Forces: Max 0.010218621 RMS 0.005177278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010052829 RMS 0.003312449 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 283 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.73D-06 DEPred=-7.72D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 8.4853D-01 1.0669D-01 Trust test= 1.00D+00 RLast= 3.56D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45228 R2 0.00267 0.28472 R3 0.00267 0.00593 0.44465 R4 0.00676 0.00268 0.00266 0.45228 R5 0.00266 0.00593 -0.00088 0.00266 0.44464 A1 -0.00775 0.04200 -0.00042 -0.00776 -0.00042 A2 0.00339 -0.02558 0.01207 0.00339 0.01207 A3 0.01006 0.06279 0.01074 0.01006 0.01074 A4 -0.00775 0.04201 -0.00042 -0.00776 -0.00042 A5 0.01006 0.06278 0.01074 0.01006 0.01074 A6 0.00339 -0.02557 0.01208 0.00339 0.01208 D1 -0.01307 -0.05167 -0.00569 -0.01307 -0.00569 D2 -0.00190 -0.00843 -0.00078 -0.00190 -0.00078 D3 -0.00190 -0.00843 -0.00078 -0.00190 -0.00078 D4 0.00927 0.03480 0.00413 0.00927 0.00413 A1 A2 A3 A4 A5 A1 0.16284 A2 -0.01948 0.12552 A3 -0.01522 -0.04076 0.16861 A4 0.00284 -0.01948 -0.01522 0.16284 A5 -0.01523 -0.04077 0.00862 -0.01523 0.16862 A6 -0.01947 -0.03448 -0.04077 -0.01947 -0.04077 D1 0.00436 -0.01053 -0.01223 0.00436 -0.01223 D2 0.00125 -0.00502 0.00056 0.00125 0.00056 D3 0.00126 -0.00502 0.00055 0.00126 0.00055 D4 -0.00185 0.00049 0.01334 -0.00185 0.01334 A6 D1 D2 D3 D4 A6 0.12551 D1 -0.01053 0.03063 D2 -0.00502 0.00392 0.00317 D3 -0.00502 0.00392 0.00087 0.00317 D4 0.00050 -0.02049 -0.00218 -0.00218 0.01844 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00984 0.04518 0.13178 0.16000 0.16000 Eigenvalues --- 0.19508 0.36429 0.44289 0.44553 0.44553 Eigenvalues --- 0.465091000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.59934432D-08 EMin= 9.83647431D-03 Quartic linear search produced a step of 0.04993. Iteration 1 RMS(Cart)= 0.00045502 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000116 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92228 -0.00000 -0.00000 -0.00003 -0.00003 1.92225 R2 2.72265 0.00001 -0.00010 -0.00023 -0.00033 2.72231 R3 1.90957 0.00000 -0.00001 -0.00002 -0.00003 1.90955 R4 1.92228 -0.00000 -0.00000 -0.00003 -0.00003 1.92225 R5 1.90957 0.00000 -0.00001 -0.00002 -0.00003 1.90955 A1 1.96465 -0.00153 0.00020 0.00014 0.00034 1.96499 A2 1.93390 -0.00289 0.00033 -0.00012 0.00021 1.93410 A3 1.90776 -0.00160 0.00016 0.00019 0.00034 1.90811 A4 1.96465 -0.00153 0.00020 0.00014 0.00034 1.96500 A5 1.90777 -0.00160 0.00016 0.00018 0.00034 1.90811 A6 1.93390 -0.00289 0.00033 -0.00012 0.00021 1.93411 D1 -1.36136 0.01005 -0.00000 0.00000 0.00000 -1.36136 D2 0.79556 0.00411 0.00068 0.00007 0.00076 0.79632 D3 0.79555 0.00411 0.00068 0.00007 0.00076 0.79631 D4 2.95247 -0.00184 0.00136 0.00015 0.00151 2.95398 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000909 0.001800 YES RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-6.741736D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0172 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4408 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0105 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0172 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0105 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.5662 -DE/DX = -0.0015 ! ! A2 A(1,2,5) 110.8042 -DE/DX = -0.0029 ! ! A3 A(3,2,5) 109.3067 -DE/DX = -0.0016 ! ! A4 A(2,3,4) 112.5664 -DE/DX = -0.0015 ! ! A5 A(2,3,6) 109.307 -DE/DX = -0.0016 ! ! A6 A(4,3,6) 110.8043 -DE/DX = -0.0029 ! ! D1 D(1,2,3,4) -78.0001 -DE/DX = 0.0101 ! ! D2 D(1,2,3,6) 45.5822 -DE/DX = 0.0041 ! ! D3 D(5,2,3,4) 45.5817 -DE/DX = 0.0041 ! ! D4 D(5,2,3,6) 169.164 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00298025 RMS(Int)= 0.00280180 Iteration 2 RMS(Cart)= 0.00001339 RMS(Int)= 0.00280177 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00280177 Iteration 1 RMS(Cart)= 0.00115095 RMS(Int)= 0.00108519 Iteration 2 RMS(Cart)= 0.00044567 RMS(Int)= 0.00120726 Iteration 3 RMS(Cart)= 0.00017282 RMS(Int)= 0.00131011 Iteration 4 RMS(Cart)= 0.00006705 RMS(Int)= 0.00135628 Iteration 5 RMS(Cart)= 0.00002602 RMS(Int)= 0.00137502 Iteration 6 RMS(Cart)= 0.00001010 RMS(Int)= 0.00138241 Iteration 7 RMS(Cart)= 0.00000392 RMS(Int)= 0.00138529 Iteration 8 RMS(Cart)= 0.00000152 RMS(Int)= 0.00138642 Iteration 9 RMS(Cart)= 0.00000059 RMS(Int)= 0.00138685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.115883 -0.963618 1.228937 2 7 0 0.197172 -0.274540 0.549309 3 7 0 1.487867 0.274539 0.877796 4 1 0 1.437946 0.963618 1.624390 5 1 0 -0.473430 0.477444 0.472474 6 1 0 2.113616 -0.477443 1.130880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017214 0.000000 3 N 2.056295 1.440586 0.000000 4 H 2.506991 2.056297 1.017214 0.000000 5 H 1.666354 1.010490 2.012993 2.283995 0.000000 6 H 2.283998 2.012996 1.010490 1.666355 2.835157 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.3203778 24.9092810 23.2381681 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3934811157 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.84D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000697 -0.001620 -0.002735 Rot= 1.000000 0.000107 -0.000000 -0.000419 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.905237627 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004074393 0.006256300 0.004806427 2 7 0.005085815 -0.010100634 -0.004295184 3 7 -0.002413654 0.010100780 -0.006203921 4 1 0.001280923 -0.006256488 0.006169505 5 1 -0.000139219 0.000157113 -0.000289101 6 1 0.000260528 -0.000157071 -0.000187726 ------------------------------------------------------------------- Cartesian Forces: Max 0.010100780 RMS 0.005003462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009541142 RMS 0.003157611 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 284 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45228 R2 0.00267 0.28472 R3 0.00267 0.00593 0.44465 R4 0.00676 0.00268 0.00266 0.45228 R5 0.00266 0.00593 -0.00088 0.00266 0.44464 A1 -0.00775 0.04200 -0.00042 -0.00776 -0.00042 A2 0.00339 -0.02558 0.01207 0.00339 0.01207 A3 0.01006 0.06279 0.01074 0.01006 0.01074 A4 -0.00775 0.04201 -0.00042 -0.00776 -0.00042 A5 0.01006 0.06278 0.01074 0.01006 0.01074 A6 0.00339 -0.02557 0.01208 0.00339 0.01208 D1 -0.01307 -0.05167 -0.00569 -0.01307 -0.00569 D2 -0.00190 -0.00843 -0.00078 -0.00190 -0.00078 D3 -0.00190 -0.00843 -0.00078 -0.00190 -0.00078 D4 0.00927 0.03480 0.00413 0.00927 0.00413 A1 A2 A3 A4 A5 A1 0.16284 A2 -0.01948 0.12552 A3 -0.01522 -0.04076 0.16861 A4 0.00284 -0.01948 -0.01522 0.16284 A5 -0.01523 -0.04077 0.00862 -0.01523 0.16862 A6 -0.01947 -0.03448 -0.04077 -0.01947 -0.04077 D1 0.00436 -0.01053 -0.01223 0.00436 -0.01223 D2 0.00125 -0.00502 0.00056 0.00125 0.00056 D3 0.00126 -0.00502 0.00055 0.00126 0.00055 D4 -0.00185 0.00049 0.01334 -0.00185 0.01334 A6 D1 D2 D3 D4 A6 0.12551 D1 -0.01053 0.03063 D2 -0.00502 0.00392 0.00317 D3 -0.00502 0.00392 0.00087 0.00317 D4 0.00050 -0.02049 -0.00218 -0.00218 0.01844 ITU= 0 Eigenvalues --- 0.00986 0.04587 0.13167 0.16000 0.16000 Eigenvalues --- 0.19509 0.36439 0.44290 0.44553 0.44553 Eigenvalues --- 0.465101000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37779555D-05 EMin= 9.86012413D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00750137 RMS(Int)= 0.00006465 Iteration 2 RMS(Cart)= 0.00005333 RMS(Int)= 0.00002037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002037 Iteration 1 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92226 0.00023 0.00000 -0.00002 -0.00002 1.92223 R2 2.72231 0.00057 0.00000 -0.00190 -0.00190 2.72042 R3 1.90955 0.00023 0.00000 -0.00016 -0.00016 1.90939 R4 1.92226 0.00023 0.00000 -0.00002 -0.00002 1.92223 R5 1.90955 0.00023 0.00000 -0.00016 -0.00016 1.90939 A1 1.96231 -0.00131 0.00000 0.00404 0.00402 1.96632 A2 1.92910 -0.00277 0.00000 0.00649 0.00645 1.93554 A3 1.90528 -0.00145 0.00000 0.00321 0.00318 1.90846 A4 1.96231 -0.00131 0.00000 0.00404 0.00402 1.96632 A5 1.90529 -0.00145 0.00000 0.00321 0.00318 1.90847 A6 1.92910 -0.00277 0.00000 0.00649 0.00645 1.93554 D1 -1.34390 0.00954 0.00000 0.00000 -0.00000 -1.34391 D2 0.80343 0.00406 0.00000 0.01337 0.01338 0.81681 D3 0.80343 0.00406 0.00000 0.01337 0.01338 0.81681 D4 2.95076 -0.00142 0.00000 0.02674 0.02676 2.97753 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.016004 0.001800 NO RMS Displacement 0.007496 0.001200 NO Predicted change in Energy=-7.365594D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.119883 -0.964076 1.231478 2 7 0 0.196506 -0.274449 0.553972 3 7 0 1.486223 0.274447 0.882210 4 1 0 1.440244 0.964076 1.628533 5 1 0 -0.473737 0.476286 0.464005 6 1 0 2.117936 -0.476284 1.123588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017203 0.000000 3 N 2.058034 1.439582 0.000000 4 H 2.511856 2.058036 1.017203 0.000000 5 H 1.669991 1.010407 2.014219 2.292900 0.000000 6 H 2.292905 2.014223 1.010407 1.669992 2.838874 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.6376389 24.9090766 23.2352913 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3975925584 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.90D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001455 -0.000121 0.005717 Rot= 1.000000 0.000008 -0.000000 -0.000031 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.905244985 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004100167 0.006675094 0.004877092 2 7 0.005558853 -0.010286041 -0.004493341 3 7 -0.002734510 0.010286088 -0.006604136 4 1 0.001269905 -0.006675160 0.006243889 5 1 -0.000016005 -0.000011403 -0.000016445 6 1 0.000021923 0.000011423 -0.000007059 ------------------------------------------------------------------- Cartesian Forces: Max 0.010286088 RMS 0.005185994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010049100 RMS 0.003308621 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 284 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.36D-06 DEPred=-7.37D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 8.4853D-01 1.0451D-01 Trust test= 9.99D-01 RLast= 3.48D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45239 R2 0.00280 0.28472 R3 0.00270 0.00589 0.44462 R4 0.00686 0.00280 0.00270 0.45238 R5 0.00270 0.00589 -0.00091 0.00270 0.44462 A1 -0.00776 0.04186 -0.00049 -0.00777 -0.00049 A2 0.00345 -0.02547 0.01211 0.00345 0.01211 A3 0.00985 0.06218 0.01048 0.00985 0.01049 A4 -0.00776 0.04186 -0.00049 -0.00777 -0.00049 A5 0.00985 0.06218 0.01048 0.00985 0.01049 A6 0.00345 -0.02547 0.01211 0.00346 0.01212 D1 -0.01300 -0.05120 -0.00547 -0.01300 -0.00547 D2 -0.00184 -0.00826 -0.00071 -0.00184 -0.00071 D3 -0.00184 -0.00826 -0.00071 -0.00184 -0.00071 D4 0.00932 0.03467 0.00405 0.00932 0.00405 A1 A2 A3 A4 A5 A1 0.16273 A2 -0.01946 0.12556 A3 -0.01550 -0.04083 0.16828 A4 0.00273 -0.01946 -0.01550 0.16273 A5 -0.01550 -0.04084 0.00828 -0.01550 0.16828 A6 -0.01945 -0.03445 -0.04084 -0.01945 -0.04084 D1 0.00467 -0.01054 -0.01155 0.00467 -0.01155 D2 0.00132 -0.00500 0.00064 0.00132 0.00064 D3 0.00133 -0.00500 0.00064 0.00133 0.00064 D4 -0.00201 0.00055 0.01283 -0.00202 0.01284 A6 D1 D2 D3 D4 A6 0.12555 D1 -0.01055 0.02979 D2 -0.00500 0.00374 0.00315 D3 -0.00500 0.00374 0.00085 0.00315 D4 0.00056 -0.02001 -0.00204 -0.00204 0.01823 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00972 0.04488 0.13205 0.16000 0.16000 Eigenvalues --- 0.19547 0.36333 0.44278 0.44553 0.44553 Eigenvalues --- 0.465201000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.44211861D-08 EMin= 9.72355350D-03 Quartic linear search produced a step of 0.04803. Iteration 1 RMS(Cart)= 0.00043296 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000108 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92223 -0.00000 -0.00000 -0.00003 -0.00003 1.92220 R2 2.72042 0.00000 -0.00009 -0.00023 -0.00032 2.72010 R3 1.90939 0.00000 -0.00001 -0.00002 -0.00002 1.90937 R4 1.92223 -0.00000 -0.00000 -0.00003 -0.00003 1.92220 R5 1.90939 0.00000 -0.00001 -0.00002 -0.00002 1.90937 A1 1.96632 -0.00153 0.00019 0.00014 0.00033 1.96665 A2 1.93554 -0.00287 0.00031 -0.00012 0.00019 1.93573 A3 1.90846 -0.00160 0.00015 0.00018 0.00033 1.90880 A4 1.96632 -0.00153 0.00019 0.00014 0.00033 1.96665 A5 1.90847 -0.00160 0.00015 0.00018 0.00033 1.90880 A6 1.93554 -0.00287 0.00031 -0.00012 0.00019 1.93573 D1 -1.34391 0.01005 -0.00000 0.00000 0.00000 -1.34390 D2 0.81681 0.00410 0.00064 0.00008 0.00072 0.81753 D3 0.81681 0.00410 0.00064 0.00008 0.00072 0.81753 D4 2.97753 -0.00185 0.00129 0.00015 0.00144 2.97896 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000860 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-6.264954D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0172 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4396 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0104 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0172 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0104 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.662 -DE/DX = -0.0015 ! ! A2 A(1,2,5) 110.8983 -DE/DX = -0.0029 ! ! A3 A(3,2,5) 109.347 -DE/DX = -0.0016 ! ! A4 A(2,3,4) 112.6621 -DE/DX = -0.0015 ! ! A5 A(2,3,6) 109.3473 -DE/DX = -0.0016 ! ! A6 A(4,3,6) 110.8984 -DE/DX = -0.0029 ! ! D1 D(1,2,3,4) -77.0001 -DE/DX = 0.01 ! ! D2 D(1,2,3,6) 46.8 -DE/DX = 0.0041 ! ! D3 D(5,2,3,4) 46.7996 -DE/DX = 0.0041 ! ! D4 D(5,2,3,6) 170.5997 -DE/DX = -0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00297765 RMS(Int)= 0.00279834 Iteration 2 RMS(Cart)= 0.00001337 RMS(Int)= 0.00279831 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00279831 Iteration 1 RMS(Cart)= 0.00114713 RMS(Int)= 0.00108120 Iteration 2 RMS(Cart)= 0.00044310 RMS(Int)= 0.00120271 Iteration 3 RMS(Cart)= 0.00017141 RMS(Int)= 0.00130483 Iteration 4 RMS(Cart)= 0.00006634 RMS(Int)= 0.00135054 Iteration 5 RMS(Cart)= 0.00002568 RMS(Int)= 0.00136905 Iteration 6 RMS(Cart)= 0.00000994 RMS(Int)= 0.00137633 Iteration 7 RMS(Cart)= 0.00000385 RMS(Int)= 0.00137916 Iteration 8 RMS(Cart)= 0.00000149 RMS(Int)= 0.00138026 Iteration 9 RMS(Cart)= 0.00000058 RMS(Int)= 0.00138069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.118982 -0.959397 1.235371 2 7 0 0.197674 -0.275764 0.551961 3 7 0 1.486159 0.275763 0.879885 4 1 0 1.437592 0.959397 1.631522 5 1 0 -0.472416 0.475209 0.462986 6 1 0 2.117262 -0.475207 1.122062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017189 0.000000 3 N 2.056324 1.439413 0.000000 4 H 2.502325 2.056325 1.017189 0.000000 5 H 1.667210 1.010395 2.012362 2.290862 0.000000 6 H 2.290866 2.012365 1.010395 1.667211 2.836213 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.4684039 24.9176354 23.2728436 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4087294931 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.87D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000696 -0.001639 -0.002731 Rot= 1.000000 0.000108 -0.000000 -0.000423 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.905523794 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004084279 0.006288501 0.004732688 2 7 0.005112573 -0.010162313 -0.004222107 3 7 -0.002472076 0.010162399 -0.006152498 4 1 0.001324844 -0.006288620 0.006109418 5 1 -0.000138827 0.000153458 -0.000284104 6 1 0.000257765 -0.000153425 -0.000183397 ------------------------------------------------------------------- Cartesian Forces: Max 0.010162399 RMS 0.005010960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009537552 RMS 0.003153916 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 285 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45239 R2 0.00280 0.28472 R3 0.00270 0.00589 0.44462 R4 0.00686 0.00280 0.00270 0.45238 R5 0.00270 0.00589 -0.00091 0.00270 0.44462 A1 -0.00776 0.04186 -0.00049 -0.00777 -0.00049 A2 0.00345 -0.02547 0.01211 0.00345 0.01211 A3 0.00985 0.06218 0.01048 0.00985 0.01049 A4 -0.00776 0.04186 -0.00049 -0.00777 -0.00049 A5 0.00985 0.06218 0.01048 0.00985 0.01049 A6 0.00345 -0.02547 0.01211 0.00346 0.01212 D1 -0.01300 -0.05120 -0.00547 -0.01300 -0.00547 D2 -0.00184 -0.00826 -0.00071 -0.00184 -0.00071 D3 -0.00184 -0.00826 -0.00071 -0.00184 -0.00071 D4 0.00932 0.03467 0.00405 0.00932 0.00405 A1 A2 A3 A4 A5 A1 0.16273 A2 -0.01946 0.12556 A3 -0.01550 -0.04083 0.16828 A4 0.00273 -0.01946 -0.01550 0.16273 A5 -0.01550 -0.04084 0.00828 -0.01550 0.16828 A6 -0.01945 -0.03445 -0.04084 -0.01945 -0.04084 D1 0.00467 -0.01054 -0.01155 0.00467 -0.01155 D2 0.00132 -0.00500 0.00064 0.00132 0.00064 D3 0.00133 -0.00500 0.00064 0.00133 0.00064 D4 -0.00201 0.00055 0.01283 -0.00202 0.01284 A6 D1 D2 D3 D4 A6 0.12555 D1 -0.01055 0.02979 D2 -0.00500 0.00374 0.00315 D3 -0.00500 0.00374 0.00085 0.00315 D4 0.00056 -0.02001 -0.00204 -0.00204 0.01823 ITU= 0 Eigenvalues --- 0.00975 0.04557 0.13194 0.16000 0.16000 Eigenvalues --- 0.19549 0.36344 0.44278 0.44553 0.44553 Eigenvalues --- 0.465211000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.31248255D-05 EMin= 9.74549106D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00734400 RMS(Int)= 0.00006186 Iteration 2 RMS(Cart)= 0.00005110 RMS(Int)= 0.00001963 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001963 Iteration 1 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92221 0.00022 0.00000 -0.00002 -0.00002 1.92219 R2 2.72010 0.00058 0.00000 -0.00181 -0.00181 2.71829 R3 1.90937 0.00023 0.00000 -0.00014 -0.00014 1.90923 R4 1.92221 0.00022 0.00000 -0.00002 -0.00002 1.92219 R5 1.90937 0.00023 0.00000 -0.00014 -0.00014 1.90923 A1 1.96396 -0.00131 0.00000 0.00395 0.00393 1.96789 A2 1.93075 -0.00276 0.00000 0.00629 0.00625 1.93700 A3 1.90597 -0.00145 0.00000 0.00316 0.00314 1.90911 A4 1.96397 -0.00131 0.00000 0.00395 0.00393 1.96789 A5 1.90598 -0.00145 0.00000 0.00316 0.00314 1.90912 A6 1.93075 -0.00276 0.00000 0.00629 0.00625 1.93700 D1 -1.32645 0.00954 0.00000 0.00000 -0.00000 -1.32645 D2 0.82464 0.00405 0.00000 0.01308 0.01309 0.83773 D3 0.82463 0.00405 0.00000 0.01308 0.01309 0.83773 D4 2.97573 -0.00144 0.00000 0.02616 0.02618 3.00191 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.015621 0.001800 NO RMS Displacement 0.007339 0.001200 NO Predicted change in Energy=-7.018310D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.122948 -0.959818 1.237833 2 7 0 0.196996 -0.275641 0.556519 3 7 0 1.484575 0.275640 0.884212 4 1 0 1.439899 0.959818 1.635581 5 1 0 -0.472667 0.473985 0.454719 6 1 0 2.121435 -0.473983 1.114921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017178 0.000000 3 N 2.058042 1.438456 0.000000 4 H 2.507129 2.058043 1.017178 0.000000 5 H 1.670737 1.010322 2.013605 2.299647 0.000000 6 H 2.299652 2.013608 1.010323 1.670738 2.839697 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.7805191 24.9159443 23.2698489 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4123037632 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.93D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001424 -0.000074 0.005597 Rot= 1.000000 0.000005 -0.000000 -0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.905530794 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004102344 0.006692757 0.004791655 2 7 0.005580255 -0.010330210 -0.004403833 3 7 -0.002796072 0.010330225 -0.006535714 4 1 0.001312641 -0.006692774 0.006169818 5 1 -0.000015392 -0.000011169 -0.000015523 6 1 0.000020912 0.000011171 -0.000006403 ------------------------------------------------------------------- Cartesian Forces: Max 0.010330225 RMS 0.005183626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010023591 RMS 0.003297833 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 285 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.00D-06 DEPred=-7.02D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 8.4853D-01 1.0219D-01 Trust test= 9.97D-01 RLast= 3.41D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45248 R2 0.00293 0.28472 R3 0.00274 0.00585 0.44459 R4 0.00696 0.00293 0.00273 0.45248 R5 0.00273 0.00585 -0.00094 0.00273 0.44458 A1 -0.00777 0.04172 -0.00057 -0.00778 -0.00057 A2 0.00351 -0.02536 0.01214 0.00352 0.01215 A3 0.00965 0.06157 0.01023 0.00965 0.01023 A4 -0.00777 0.04173 -0.00057 -0.00778 -0.00057 A5 0.00965 0.06157 0.01023 0.00965 0.01023 A6 0.00352 -0.02536 0.01215 0.00352 0.01215 D1 -0.01291 -0.05071 -0.00524 -0.01291 -0.00524 D2 -0.00177 -0.00808 -0.00064 -0.00178 -0.00064 D3 -0.00178 -0.00808 -0.00063 -0.00178 -0.00063 D4 0.00936 0.03454 0.00397 0.00936 0.00397 A1 A2 A3 A4 A5 A1 0.16263 A2 -0.01944 0.12559 A3 -0.01576 -0.04089 0.16795 A4 0.00263 -0.01944 -0.01576 0.16263 A5 -0.01577 -0.04090 0.00796 -0.01577 0.16796 A6 -0.01943 -0.03441 -0.04090 -0.01943 -0.04091 D1 0.00497 -0.01057 -0.01090 0.00497 -0.01090 D2 0.00140 -0.00497 0.00073 0.00140 0.00073 D3 0.00141 -0.00498 0.00072 0.00141 0.00072 D4 -0.00216 0.00062 0.01235 -0.00217 0.01235 A6 D1 D2 D3 D4 A6 0.12558 D1 -0.01057 0.02895 D2 -0.00497 0.00356 0.00313 D3 -0.00497 0.00356 0.00083 0.00313 D4 0.00062 -0.01953 -0.00190 -0.00190 0.01804 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00963 0.04460 0.13231 0.16000 0.16000 Eigenvalues --- 0.19587 0.36238 0.44265 0.44553 0.44553 Eigenvalues --- 0.465311000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.27153269D-08 EMin= 9.63340635D-03 Quartic linear search produced a step of 0.04583. Iteration 1 RMS(Cart)= 0.00040854 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92219 -0.00000 -0.00000 -0.00003 -0.00003 1.92216 R2 2.71829 0.00000 -0.00008 -0.00022 -0.00030 2.71798 R3 1.90923 0.00000 -0.00001 -0.00002 -0.00002 1.90921 R4 1.92219 -0.00000 -0.00000 -0.00003 -0.00003 1.92216 R5 1.90923 0.00000 -0.00001 -0.00002 -0.00002 1.90921 A1 1.96789 -0.00152 0.00018 0.00013 0.00031 1.96820 A2 1.93700 -0.00285 0.00029 -0.00011 0.00017 1.93717 A3 1.90911 -0.00159 0.00014 0.00017 0.00032 1.90943 A4 1.96789 -0.00152 0.00018 0.00013 0.00031 1.96821 A5 1.90912 -0.00159 0.00014 0.00017 0.00032 1.90943 A6 1.93700 -0.00285 0.00029 -0.00011 0.00017 1.93717 D1 -1.32645 0.01002 -0.00000 0.00000 0.00000 -1.32645 D2 0.83773 0.00408 0.00060 0.00008 0.00068 0.83841 D3 0.83773 0.00408 0.00060 0.00008 0.00068 0.83840 D4 3.00191 -0.00186 0.00120 0.00015 0.00135 3.00326 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000806 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-5.763854D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0172 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4385 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0103 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0172 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0103 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.7518 -DE/DX = -0.0015 ! ! A2 A(1,2,5) 110.9817 -DE/DX = -0.0028 ! ! A3 A(3,2,5) 109.384 -DE/DX = -0.0016 ! ! A4 A(2,3,4) 112.752 -DE/DX = -0.0015 ! ! A5 A(2,3,6) 109.3843 -DE/DX = -0.0016 ! ! A6 A(4,3,6) 110.9817 -DE/DX = -0.0028 ! ! D1 D(1,2,3,4) -76.0001 -DE/DX = 0.01 ! ! D2 D(1,2,3,6) 47.9986 -DE/DX = 0.0041 ! ! D3 D(5,2,3,4) 47.9981 -DE/DX = 0.0041 ! ! D4 D(5,2,3,6) 171.9968 -DE/DX = -0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00297481 RMS(Int)= 0.00279515 Iteration 2 RMS(Cart)= 0.00001336 RMS(Int)= 0.00279512 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00279512 Iteration 1 RMS(Cart)= 0.00114343 RMS(Int)= 0.00107753 Iteration 2 RMS(Cart)= 0.00044068 RMS(Int)= 0.00119853 Iteration 3 RMS(Cart)= 0.00017009 RMS(Int)= 0.00129997 Iteration 4 RMS(Cart)= 0.00006569 RMS(Int)= 0.00134526 Iteration 5 RMS(Cart)= 0.00002537 RMS(Int)= 0.00136356 Iteration 6 RMS(Cart)= 0.00000980 RMS(Int)= 0.00137073 Iteration 7 RMS(Cart)= 0.00000379 RMS(Int)= 0.00137352 Iteration 8 RMS(Cart)= 0.00000146 RMS(Int)= 0.00137461 Iteration 9 RMS(Cart)= 0.00000057 RMS(Int)= 0.00137502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.122043 -0.955122 1.241681 2 7 0 0.198168 -0.276972 0.554511 3 7 0 1.484505 0.276971 0.881889 4 1 0 1.437264 0.955121 1.638528 5 1 0 -0.471365 0.472895 0.453739 6 1 0 2.120759 -0.472893 1.113438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017165 0.000000 3 N 2.056332 1.438295 0.000000 4 H 2.497590 2.056333 1.017165 0.000000 5 H 1.667965 1.010311 2.011747 2.297636 0.000000 6 H 2.297641 2.011750 1.010311 1.667966 2.837044 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.6091668 24.9244287 23.3072824 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4233211937 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.90D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000695 -0.001658 -0.002728 Rot= 1.000000 0.000109 -0.000000 -0.000428 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.905808446 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004085176 0.006305924 0.004648818 2 7 0.005126623 -0.010200847 -0.004139486 3 7 -0.002523903 0.010200875 -0.006086623 4 1 0.001365715 -0.006305966 0.006036116 5 1 -0.000138420 0.000150021 -0.000279461 6 1 0.000255162 -0.000150006 -0.000179363 ------------------------------------------------------------------- Cartesian Forces: Max 0.010200875 RMS 0.005007324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009512059 RMS 0.003143229 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 286 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45248 R2 0.00293 0.28472 R3 0.00274 0.00585 0.44459 R4 0.00696 0.00293 0.00273 0.45248 R5 0.00273 0.00585 -0.00094 0.00273 0.44458 A1 -0.00777 0.04172 -0.00057 -0.00778 -0.00057 A2 0.00351 -0.02536 0.01214 0.00352 0.01215 A3 0.00965 0.06157 0.01023 0.00965 0.01023 A4 -0.00777 0.04173 -0.00057 -0.00778 -0.00057 A5 0.00965 0.06157 0.01023 0.00965 0.01023 A6 0.00352 -0.02536 0.01215 0.00352 0.01215 D1 -0.01291 -0.05071 -0.00524 -0.01291 -0.00524 D2 -0.00177 -0.00808 -0.00064 -0.00178 -0.00064 D3 -0.00178 -0.00808 -0.00063 -0.00178 -0.00063 D4 0.00936 0.03454 0.00397 0.00936 0.00397 A1 A2 A3 A4 A5 A1 0.16263 A2 -0.01944 0.12559 A3 -0.01576 -0.04089 0.16795 A4 0.00263 -0.01944 -0.01576 0.16263 A5 -0.01577 -0.04090 0.00796 -0.01577 0.16796 A6 -0.01943 -0.03441 -0.04090 -0.01943 -0.04091 D1 0.00497 -0.01057 -0.01090 0.00497 -0.01090 D2 0.00140 -0.00497 0.00073 0.00140 0.00073 D3 0.00141 -0.00498 0.00072 0.00141 0.00072 D4 -0.00216 0.00062 0.01235 -0.00217 0.01235 A6 D1 D2 D3 D4 A6 0.12558 D1 -0.01057 0.02895 D2 -0.00497 0.00356 0.00313 D3 -0.00497 0.00356 0.00083 0.00313 D4 0.00062 -0.01953 -0.00190 -0.00190 0.01804 ITU= 0 Eigenvalues --- 0.00965 0.04530 0.13221 0.16000 0.16000 Eigenvalues --- 0.19589 0.36249 0.44266 0.44553 0.44553 Eigenvalues --- 0.465311000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25002648D-05 EMin= 9.65371461D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00717908 RMS(Int)= 0.00005900 Iteration 2 RMS(Cart)= 0.00004880 RMS(Int)= 0.00001884 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001884 Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92216 0.00022 0.00000 -0.00002 -0.00002 1.92214 R2 2.71798 0.00058 0.00000 -0.00172 -0.00172 2.71627 R3 1.90921 0.00023 0.00000 -0.00012 -0.00012 1.90910 R4 1.92216 0.00022 0.00000 -0.00002 -0.00002 1.92214 R5 1.90921 0.00023 0.00000 -0.00012 -0.00012 1.90910 A1 1.96552 -0.00131 0.00000 0.00386 0.00383 1.96935 A2 1.93221 -0.00274 0.00000 0.00609 0.00605 1.93826 A3 1.90661 -0.00144 0.00000 0.00311 0.00309 1.90970 A4 1.96552 -0.00131 0.00000 0.00386 0.00383 1.96935 A5 1.90661 -0.00144 0.00000 0.00311 0.00309 1.90970 A6 1.93221 -0.00274 0.00000 0.00609 0.00605 1.93826 D1 -1.30900 0.00951 0.00000 0.00000 -0.00000 -1.30900 D2 0.84551 0.00403 0.00000 0.01278 0.01279 0.85830 D3 0.84550 0.00403 0.00000 0.01278 0.01279 0.85829 D4 3.00000 -0.00145 0.00000 0.02556 0.02558 3.02558 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.015223 0.001800 NO RMS Displacement 0.007174 0.001200 NO Predicted change in Energy=-6.683997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.125970 -0.955508 1.244063 2 7 0 0.197479 -0.276821 0.558959 3 7 0 1.482985 0.276819 0.886124 4 1 0 1.439574 0.955508 1.642498 5 1 0 -0.471564 0.471614 0.445684 6 1 0 2.124785 -0.471613 1.106457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017155 0.000000 3 N 2.058030 1.437386 0.000000 4 H 2.502331 2.058031 1.017155 0.000000 5 H 1.671383 1.010250 2.013006 2.306289 0.000000 6 H 2.306293 2.013009 1.010250 1.671384 2.840304 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.9154442 24.9212525 23.3040845 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4263182113 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.97D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001392 -0.000029 0.005470 Rot= 1.000000 0.000002 -0.000000 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.905815101 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004095759 0.006696047 0.004696843 2 7 0.005589339 -0.010351277 -0.004305850 3 7 -0.002850876 0.010351261 -0.006453974 4 1 0.001352166 -0.006696006 0.006083313 5 1 -0.000014715 -0.000010878 -0.000014588 6 1 0.000019846 0.000010853 -0.000005745 ------------------------------------------------------------------- Cartesian Forces: Max 0.010351277 RMS 0.005170456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009976982 RMS 0.003280337 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 286 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.66D-06 DEPred=-6.68D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 8.4853D-01 9.9773D-02 Trust test= 9.96D-01 RLast= 3.33D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45258 R2 0.00305 0.28470 R3 0.00276 0.00579 0.44454 R4 0.00705 0.00305 0.00276 0.45258 R5 0.00276 0.00579 -0.00099 0.00276 0.44454 A1 -0.00777 0.04159 -0.00064 -0.00778 -0.00064 A2 0.00357 -0.02525 0.01218 0.00358 0.01219 A3 0.00944 0.06097 0.00998 0.00945 0.00998 A4 -0.00777 0.04159 -0.00064 -0.00778 -0.00064 A5 0.00945 0.06097 0.00998 0.00945 0.00998 A6 0.00358 -0.02524 0.01219 0.00358 0.01219 D1 -0.01282 -0.05020 -0.00499 -0.01282 -0.00499 D2 -0.00171 -0.00789 -0.00056 -0.00171 -0.00056 D3 -0.00171 -0.00789 -0.00056 -0.00171 -0.00056 D4 0.00941 0.03441 0.00388 0.00940 0.00388 A1 A2 A3 A4 A5 A1 0.16253 A2 -0.01941 0.12562 A3 -0.01601 -0.04095 0.16765 A4 0.00253 -0.01942 -0.01601 0.16253 A5 -0.01602 -0.04095 0.00765 -0.01602 0.16766 A6 -0.01941 -0.03438 -0.04095 -0.01941 -0.04096 D1 0.00526 -0.01059 -0.01028 0.00526 -0.01029 D2 0.00147 -0.00495 0.00080 0.00147 0.00080 D3 0.00148 -0.00495 0.00080 0.00148 0.00080 D4 -0.00230 0.00068 0.01188 -0.00230 0.01189 A6 D1 D2 D3 D4 A6 0.12561 D1 -0.01059 0.02813 D2 -0.00495 0.00338 0.00311 D3 -0.00495 0.00338 0.00081 0.00311 D4 0.00069 -0.01907 -0.00175 -0.00175 0.01787 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00957 0.04434 0.13257 0.16000 0.16000 Eigenvalues --- 0.19626 0.36145 0.44252 0.44553 0.44553 Eigenvalues --- 0.465401000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.09249969D-08 EMin= 9.56627257D-03 Quartic linear search produced a step of 0.04337. Iteration 1 RMS(Cart)= 0.00038226 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92214 -0.00000 -0.00000 -0.00003 -0.00003 1.92212 R2 2.71627 0.00000 -0.00007 -0.00021 -0.00029 2.71598 R3 1.90910 0.00000 -0.00001 -0.00001 -0.00002 1.90908 R4 1.92214 -0.00000 -0.00000 -0.00003 -0.00003 1.92212 R5 1.90910 0.00000 -0.00001 -0.00001 -0.00002 1.90908 A1 1.96935 -0.00151 0.00017 0.00013 0.00029 1.96965 A2 1.93826 -0.00282 0.00026 -0.00011 0.00015 1.93841 A3 1.90970 -0.00159 0.00013 0.00017 0.00030 1.90999 A4 1.96935 -0.00151 0.00017 0.00013 0.00029 1.96965 A5 1.90970 -0.00159 0.00013 0.00017 0.00030 1.91000 A6 1.93826 -0.00282 0.00026 -0.00011 0.00015 1.93841 D1 -1.30900 0.00998 -0.00000 0.00000 0.00000 -1.30900 D2 0.85830 0.00406 0.00055 0.00008 0.00063 0.85893 D3 0.85829 0.00406 0.00055 0.00008 0.00063 0.85892 D4 3.02558 -0.00187 0.00111 0.00015 0.00126 3.02685 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000749 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-5.252434D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0172 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4374 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0102 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0172 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0102 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.8356 -DE/DX = -0.0015 ! ! A2 A(1,2,5) 111.0541 -DE/DX = -0.0028 ! ! A3 A(3,2,5) 109.4175 -DE/DX = -0.0016 ! ! A4 A(2,3,4) 112.8357 -DE/DX = -0.0015 ! ! A5 A(2,3,6) 109.4177 -DE/DX = -0.0016 ! ! A6 A(4,3,6) 111.0542 -DE/DX = -0.0028 ! ! D1 D(1,2,3,4) -75.0001 -DE/DX = 0.01 ! ! D2 D(1,2,3,6) 49.1768 -DE/DX = 0.0041 ! ! D3 D(5,2,3,4) 49.1764 -DE/DX = 0.0041 ! ! D4 D(5,2,3,6) 173.3532 -DE/DX = -0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00297173 RMS(Int)= 0.00279224 Iteration 2 RMS(Cart)= 0.00001335 RMS(Int)= 0.00279221 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00279221 Iteration 1 RMS(Cart)= 0.00113989 RMS(Int)= 0.00107419 Iteration 2 RMS(Cart)= 0.00043841 RMS(Int)= 0.00119473 Iteration 3 RMS(Cart)= 0.00016887 RMS(Int)= 0.00129555 Iteration 4 RMS(Cart)= 0.00006508 RMS(Int)= 0.00134047 Iteration 5 RMS(Cart)= 0.00002509 RMS(Int)= 0.00135857 Iteration 6 RMS(Cart)= 0.00000967 RMS(Int)= 0.00136566 Iteration 7 RMS(Cart)= 0.00000373 RMS(Int)= 0.00136841 Iteration 8 RMS(Cart)= 0.00000144 RMS(Int)= 0.00136947 Iteration 9 RMS(Cart)= 0.00000055 RMS(Int)= 0.00136988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.125060 -0.950794 1.247865 2 7 0 0.198656 -0.278166 0.556954 3 7 0 1.482910 0.278165 0.883801 4 1 0 1.436958 0.950794 1.645402 5 1 0 -0.470279 0.470512 0.444745 6 1 0 2.124105 -0.470511 1.105019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017142 0.000000 3 N 2.056320 1.437234 0.000000 4 H 2.492784 2.056321 1.017142 0.000000 5 H 1.668619 1.010240 2.011148 2.304301 0.000000 6 H 2.304305 2.011151 1.010240 1.668620 2.837660 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.7419078 24.9296629 23.3413859 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4372111361 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.94D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000695 -0.001677 -0.002727 Rot= 1.000000 0.000110 -0.000000 -0.000433 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.906091036 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004077331 0.006308842 0.004555631 2 7 0.005128163 -0.010216457 -0.004048123 3 7 -0.002568927 0.010216437 -0.006007093 4 1 0.001403362 -0.006308810 0.005950441 5 1 -0.000138002 0.000146791 -0.000275196 6 1 0.000252735 -0.000146803 -0.000175660 ------------------------------------------------------------------- Cartesian Forces: Max 0.010216457 RMS 0.004992841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009465356 RMS 0.003125805 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 287 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45258 R2 0.00305 0.28470 R3 0.00276 0.00579 0.44454 R4 0.00705 0.00305 0.00276 0.45258 R5 0.00276 0.00579 -0.00099 0.00276 0.44454 A1 -0.00777 0.04159 -0.00064 -0.00778 -0.00064 A2 0.00357 -0.02525 0.01218 0.00358 0.01219 A3 0.00944 0.06097 0.00998 0.00945 0.00998 A4 -0.00777 0.04159 -0.00064 -0.00778 -0.00064 A5 0.00945 0.06097 0.00998 0.00945 0.00998 A6 0.00358 -0.02524 0.01219 0.00358 0.01219 D1 -0.01282 -0.05020 -0.00499 -0.01282 -0.00499 D2 -0.00171 -0.00789 -0.00056 -0.00171 -0.00056 D3 -0.00171 -0.00789 -0.00056 -0.00171 -0.00056 D4 0.00941 0.03441 0.00388 0.00940 0.00388 A1 A2 A3 A4 A5 A1 0.16253 A2 -0.01941 0.12562 A3 -0.01601 -0.04095 0.16765 A4 0.00253 -0.01942 -0.01601 0.16253 A5 -0.01602 -0.04095 0.00765 -0.01602 0.16766 A6 -0.01941 -0.03438 -0.04095 -0.01941 -0.04096 D1 0.00526 -0.01059 -0.01028 0.00526 -0.01029 D2 0.00147 -0.00495 0.00080 0.00147 0.00080 D3 0.00148 -0.00495 0.00080 0.00148 0.00080 D4 -0.00230 0.00068 0.01188 -0.00230 0.01189 A6 D1 D2 D3 D4 A6 0.12561 D1 -0.01059 0.02813 D2 -0.00495 0.00338 0.00311 D3 -0.00495 0.00338 0.00081 0.00311 D4 0.00069 -0.01907 -0.00175 -0.00175 0.01787 ITU= 0 Eigenvalues --- 0.00959 0.04505 0.13247 0.16000 0.16000 Eigenvalues --- 0.19628 0.36156 0.44253 0.44553 0.44553 Eigenvalues --- 0.465411000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19078589D-05 EMin= 9.58504054D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00700833 RMS(Int)= 0.00005611 Iteration 2 RMS(Cart)= 0.00004646 RMS(Int)= 0.00001802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001802 Iteration 1 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92212 0.00022 0.00000 -0.00002 -0.00002 1.92210 R2 2.71598 0.00059 0.00000 -0.00162 -0.00162 2.71436 R3 1.90908 0.00023 0.00000 -0.00010 -0.00010 1.90898 R4 1.92212 0.00022 0.00000 -0.00002 -0.00002 1.92210 R5 1.90908 0.00023 0.00000 -0.00010 -0.00010 1.90898 A1 1.96696 -0.00130 0.00000 0.00376 0.00374 1.97070 A2 1.93348 -0.00271 0.00000 0.00589 0.00585 1.93933 A3 1.90717 -0.00144 0.00000 0.00306 0.00304 1.91021 A4 1.96697 -0.00130 0.00000 0.00376 0.00374 1.97070 A5 1.90718 -0.00144 0.00000 0.00306 0.00304 1.91021 A6 1.93348 -0.00271 0.00000 0.00589 0.00585 1.93933 D1 -1.29154 0.00947 0.00000 0.00000 -0.00000 -1.29155 D2 0.86602 0.00400 0.00000 0.01247 0.01248 0.87849 D3 0.86601 0.00400 0.00000 0.01247 0.01248 0.87849 D4 3.02357 -0.00146 0.00000 0.02493 0.02495 3.04852 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.014814 0.001800 NO RMS Displacement 0.007004 0.001200 NO Predicted change in Energy=-6.364884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.128941 -0.951149 1.250167 2 7 0 0.197957 -0.277990 0.561287 3 7 0 1.481453 0.277989 0.887940 4 1 0 1.439266 0.951149 1.649279 5 1 0 -0.470432 0.469183 0.436906 6 1 0 2.127987 -0.469182 1.098206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017133 0.000000 3 N 2.057998 1.436377 0.000000 4 H 2.497459 2.057999 1.017134 0.000000 5 H 1.671931 1.010189 2.012422 2.312810 0.000000 6 H 2.312813 2.012425 1.010189 1.671932 2.840709 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.0417359 24.9250153 23.3379058 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4395977647 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.00D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001358 0.000013 0.005337 Rot= 1.000000 -0.000001 -0.000000 0.000003 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.906097363 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004080724 0.006685330 0.004593490 2 7 0.005586384 -0.010349646 -0.004200229 3 7 -0.002898770 0.010349602 -0.006359779 4 1 0.001388355 -0.006685227 0.005985267 5 1 -0.000013988 -0.000010537 -0.000013645 6 1 0.000018744 0.000010479 -0.000005103 ------------------------------------------------------------------- Cartesian Forces: Max 0.010349646 RMS 0.005146838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009910096 RMS 0.003256421 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 287 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.33D-06 DEPred=-6.36D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 8.4853D-01 9.7277D-02 Trust test= 9.94D-01 RLast= 3.24D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45267 R2 0.00317 0.28467 R3 0.00278 0.00571 0.44448 R4 0.00714 0.00317 0.00278 0.45267 R5 0.00278 0.00571 -0.00104 0.00278 0.44448 A1 -0.00778 0.04146 -0.00071 -0.00779 -0.00071 A2 0.00363 -0.02513 0.01222 0.00364 0.01222 A3 0.00925 0.06037 0.00973 0.00925 0.00973 A4 -0.00778 0.04146 -0.00071 -0.00779 -0.00071 A5 0.00926 0.06038 0.00973 0.00926 0.00973 A6 0.00364 -0.02513 0.01222 0.00364 0.01223 D1 -0.01272 -0.04967 -0.00474 -0.01272 -0.00474 D2 -0.00163 -0.00769 -0.00048 -0.00164 -0.00048 D3 -0.00164 -0.00769 -0.00047 -0.00164 -0.00047 D4 0.00945 0.03429 0.00379 0.00944 0.00379 A1 A2 A3 A4 A5 A1 0.16245 A2 -0.01939 0.12565 A3 -0.01625 -0.04099 0.16736 A4 0.00245 -0.01939 -0.01625 0.16244 A5 -0.01625 -0.04100 0.00737 -0.01625 0.16737 A6 -0.01938 -0.03435 -0.04100 -0.01938 -0.04101 D1 0.00553 -0.01062 -0.00970 0.00554 -0.00971 D2 0.00155 -0.00493 0.00087 0.00155 0.00087 D3 0.00156 -0.00493 0.00087 0.00156 0.00087 D4 -0.00243 0.00075 0.01144 -0.00243 0.01145 A6 D1 D2 D3 D4 A6 0.12564 D1 -0.01062 0.02733 D2 -0.00493 0.00320 0.00310 D3 -0.00493 0.00321 0.00080 0.00310 D4 0.00075 -0.01862 -0.00161 -0.00161 0.01771 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00952 0.04411 0.13282 0.16000 0.16000 Eigenvalues --- 0.19665 0.36053 0.44239 0.44553 0.44553 Eigenvalues --- 0.465491000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.90989231D-08 EMin= 9.52216942D-03 Quartic linear search produced a step of 0.04070. Iteration 1 RMS(Cart)= 0.00035470 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000080 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92210 -0.00000 -0.00000 -0.00003 -0.00003 1.92208 R2 2.71436 0.00000 -0.00007 -0.00020 -0.00027 2.71409 R3 1.90898 0.00000 -0.00000 -0.00001 -0.00002 1.90896 R4 1.92210 -0.00000 -0.00000 -0.00003 -0.00003 1.92208 R5 1.90898 0.00000 -0.00000 -0.00001 -0.00002 1.90896 A1 1.97070 -0.00150 0.00015 0.00013 0.00028 1.97098 A2 1.93933 -0.00279 0.00024 -0.00010 0.00013 1.93946 A3 1.91021 -0.00158 0.00012 0.00016 0.00028 1.91049 A4 1.97070 -0.00150 0.00015 0.00013 0.00028 1.97098 A5 1.91021 -0.00158 0.00012 0.00016 0.00028 1.91049 A6 1.93933 -0.00279 0.00024 -0.00010 0.00013 1.93947 D1 -1.29155 0.00991 -0.00000 0.00000 0.00000 -1.29154 D2 0.87849 0.00402 0.00051 0.00008 0.00058 0.87908 D3 0.87849 0.00402 0.00051 0.00008 0.00058 0.87907 D4 3.04852 -0.00186 0.00102 0.00015 0.00117 3.04969 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-4.744208D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4364 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0102 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0102 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.9129 -DE/DX = -0.0015 ! ! A2 A(1,2,5) 111.1155 -DE/DX = -0.0028 ! ! A3 A(3,2,5) 109.447 -DE/DX = -0.0016 ! ! A4 A(2,3,4) 112.913 -DE/DX = -0.0015 ! ! A5 A(2,3,6) 109.4472 -DE/DX = -0.0016 ! ! A6 A(4,3,6) 111.1156 -DE/DX = -0.0028 ! ! D1 D(1,2,3,4) -74.0001 -DE/DX = 0.0099 ! ! D2 D(1,2,3,6) 50.3339 -DE/DX = 0.004 ! ! D3 D(5,2,3,4) 50.3335 -DE/DX = 0.004 ! ! D4 D(5,2,3,6) 174.6675 -DE/DX = -0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00296843 RMS(Int)= 0.00278964 Iteration 2 RMS(Cart)= 0.00001334 RMS(Int)= 0.00278961 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00278961 Iteration 1 RMS(Cart)= 0.00113651 RMS(Int)= 0.00107120 Iteration 2 RMS(Cart)= 0.00043631 RMS(Int)= 0.00119133 Iteration 3 RMS(Cart)= 0.00016775 RMS(Int)= 0.00129161 Iteration 4 RMS(Cart)= 0.00006453 RMS(Int)= 0.00133619 Iteration 5 RMS(Cart)= 0.00002483 RMS(Int)= 0.00135412 Iteration 6 RMS(Cart)= 0.00000955 RMS(Int)= 0.00136113 Iteration 7 RMS(Cart)= 0.00000368 RMS(Int)= 0.00136385 Iteration 8 RMS(Cart)= 0.00000141 RMS(Int)= 0.00136489 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00136529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.128025 -0.946418 1.253923 2 7 0 0.199138 -0.279352 0.559284 3 7 0 1.481373 0.279351 0.885616 4 1 0 1.436666 0.946418 1.652141 5 1 0 -0.469165 0.468070 0.436009 6 1 0 2.127302 -0.468068 1.096813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017122 0.000000 3 N 2.056288 1.436234 0.000000 4 H 2.487904 2.056289 1.017122 0.000000 5 H 1.669172 1.010180 2.010562 2.310841 0.000000 6 H 2.310844 2.010564 1.010180 1.669173 2.838073 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.8659899 24.9333541 23.3750639 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4503633244 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.97D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000695 -0.001697 -0.002726 Rot= 1.000000 0.000112 -0.000000 -0.000438 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.906371047 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004061051 0.006297627 0.004453979 2 7 0.005117489 -0.010209547 -0.003948852 3 7 -0.002607007 0.010209493 -0.005914781 4 1 0.001437649 -0.006297533 0.005853299 5 1 -0.000137577 0.000143761 -0.000271328 6 1 0.000250497 -0.000143801 -0.000172317 ------------------------------------------------------------------- Cartesian Forces: Max 0.010209547 RMS 0.004967870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009398285 RMS 0.003101939 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 288 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45267 R2 0.00317 0.28467 R3 0.00278 0.00571 0.44448 R4 0.00714 0.00317 0.00278 0.45267 R5 0.00278 0.00571 -0.00104 0.00278 0.44448 A1 -0.00778 0.04146 -0.00071 -0.00779 -0.00071 A2 0.00363 -0.02513 0.01222 0.00364 0.01222 A3 0.00925 0.06037 0.00973 0.00925 0.00973 A4 -0.00778 0.04146 -0.00071 -0.00779 -0.00071 A5 0.00926 0.06038 0.00973 0.00926 0.00973 A6 0.00364 -0.02513 0.01222 0.00364 0.01223 D1 -0.01272 -0.04967 -0.00474 -0.01272 -0.00474 D2 -0.00163 -0.00769 -0.00048 -0.00164 -0.00048 D3 -0.00164 -0.00769 -0.00047 -0.00164 -0.00047 D4 0.00945 0.03429 0.00379 0.00944 0.00379 A1 A2 A3 A4 A5 A1 0.16245 A2 -0.01939 0.12565 A3 -0.01625 -0.04099 0.16736 A4 0.00245 -0.01939 -0.01625 0.16244 A5 -0.01625 -0.04100 0.00737 -0.01625 0.16737 A6 -0.01938 -0.03435 -0.04100 -0.01938 -0.04101 D1 0.00553 -0.01062 -0.00970 0.00554 -0.00971 D2 0.00155 -0.00493 0.00087 0.00155 0.00087 D3 0.00156 -0.00493 0.00087 0.00156 0.00087 D4 -0.00243 0.00075 0.01144 -0.00243 0.01145 A6 D1 D2 D3 D4 A6 0.12564 D1 -0.01062 0.02733 D2 -0.00493 0.00320 0.00310 D3 -0.00493 0.00321 0.00080 0.00310 D4 0.00075 -0.01862 -0.00161 -0.00161 0.01771 ITU= 0 Eigenvalues --- 0.00954 0.04482 0.13272 0.16000 0.16000 Eigenvalues --- 0.19667 0.36064 0.44239 0.44553 0.44553 Eigenvalues --- 0.465491000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13504741D-05 EMin= 9.53949137D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00683359 RMS(Int)= 0.00005322 Iteration 2 RMS(Cart)= 0.00004411 RMS(Int)= 0.00001719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001719 Iteration 1 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92208 0.00022 0.00000 -0.00001 -0.00001 1.92207 R2 2.71409 0.00059 0.00000 -0.00152 -0.00152 2.71257 R3 1.90896 0.00023 0.00000 -0.00008 -0.00008 1.90889 R4 1.92208 0.00022 0.00000 -0.00001 -0.00001 1.92207 R5 1.90896 0.00023 0.00000 -0.00008 -0.00008 1.90889 A1 1.96830 -0.00129 0.00000 0.00366 0.00364 1.97194 A2 1.93456 -0.00268 0.00000 0.00569 0.00566 1.94021 A3 1.90767 -0.00143 0.00000 0.00300 0.00298 1.91065 A4 1.96830 -0.00129 0.00000 0.00366 0.00364 1.97194 A5 1.90767 -0.00143 0.00000 0.00300 0.00298 1.91065 A6 1.93456 -0.00268 0.00000 0.00569 0.00566 1.94021 D1 -1.27409 0.00940 0.00000 0.00000 -0.00000 -1.27409 D2 0.88616 0.00397 0.00000 0.01215 0.01216 0.89831 D3 0.88615 0.00397 0.00000 0.01215 0.01216 0.89831 D4 3.04640 -0.00146 0.00000 0.02429 0.02431 3.07071 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.014398 0.001800 NO RMS Displacement 0.006829 0.001200 NO Predicted change in Energy=-6.062829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.131855 -0.946744 1.256143 2 7 0 0.198430 -0.279154 0.563499 3 7 0 1.479980 0.279153 0.889657 4 1 0 1.438969 0.946744 1.655922 5 1 0 -0.469276 0.466700 0.428390 6 1 0 2.131041 -0.466699 1.090174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017114 0.000000 3 N 2.057948 1.435429 0.000000 4 H 2.492510 2.057948 1.017115 0.000000 5 H 1.672380 1.010140 2.011850 2.319197 0.000000 6 H 2.319200 2.011852 1.010140 1.672381 2.840923 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.1588518 24.9272593 23.3712307 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4521136948 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.02D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001323 0.000051 0.005201 Rot= 1.000000 -0.000003 -0.000000 0.000013 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.906377063 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004057600 0.006661060 0.004482453 2 7 0.005571755 -0.010325886 -0.004087825 3 7 -0.002939664 0.010325817 -0.006254045 4 1 0.001421115 -0.006660900 0.005876611 5 1 -0.000013230 -0.000010148 -0.000012701 6 1 0.000017624 0.000010057 -0.000004493 ------------------------------------------------------------------- Cartesian Forces: Max 0.010325886 RMS 0.005113189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009823879 RMS 0.003226413 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 288 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.02D-06 DEPred=-6.06D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 8.4853D-01 9.4729D-02 Trust test= 9.92D-01 RLast= 3.16D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45276 R2 0.00328 0.28464 R3 0.00280 0.00562 0.44442 R4 0.00723 0.00327 0.00279 0.45275 R5 0.00280 0.00562 -0.00111 0.00279 0.44442 A1 -0.00778 0.04134 -0.00079 -0.00779 -0.00079 A2 0.00369 -0.02502 0.01225 0.00369 0.01226 A3 0.00907 0.05980 0.00949 0.00907 0.00949 A4 -0.00778 0.04134 -0.00079 -0.00779 -0.00078 A5 0.00907 0.05980 0.00949 0.00907 0.00949 A6 0.00369 -0.02501 0.01226 0.00370 0.01226 D1 -0.01261 -0.04913 -0.00447 -0.01261 -0.00447 D2 -0.00156 -0.00747 -0.00039 -0.00156 -0.00039 D3 -0.00156 -0.00748 -0.00039 -0.00156 -0.00039 D4 0.00949 0.03418 0.00369 0.00948 0.00369 A1 A2 A3 A4 A5 A1 0.16237 A2 -0.01936 0.12568 A3 -0.01647 -0.04103 0.16709 A4 0.00237 -0.01937 -0.01647 0.16237 A5 -0.01647 -0.04104 0.00710 -0.01647 0.16710 A6 -0.01935 -0.03433 -0.04104 -0.01936 -0.04104 D1 0.00580 -0.01064 -0.00916 0.00580 -0.00917 D2 0.00162 -0.00491 0.00094 0.00162 0.00094 D3 0.00163 -0.00491 0.00093 0.00163 0.00094 D4 -0.00254 0.00082 0.01103 -0.00254 0.01104 A6 D1 D2 D3 D4 A6 0.12567 D1 -0.01064 0.02656 D2 -0.00491 0.00303 0.00309 D3 -0.00491 0.00303 0.00079 0.00309 D4 0.00082 -0.01819 -0.00146 -0.00146 0.01757 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00950 0.04391 0.13306 0.16000 0.16000 Eigenvalues --- 0.19703 0.35964 0.44224 0.44553 0.44553 Eigenvalues --- 0.465561000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.72836386D-08 EMin= 9.50080875D-03 Quartic linear search produced a step of 0.03787. Iteration 1 RMS(Cart)= 0.00032653 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92207 -0.00000 -0.00000 -0.00002 -0.00002 1.92204 R2 2.71257 0.00000 -0.00006 -0.00020 -0.00025 2.71232 R3 1.90889 0.00000 -0.00000 -0.00001 -0.00001 1.90887 R4 1.92207 -0.00000 -0.00000 -0.00002 -0.00002 1.92204 R5 1.90889 0.00000 -0.00000 -0.00001 -0.00001 1.90887 A1 1.97194 -0.00149 0.00014 0.00012 0.00026 1.97220 A2 1.94021 -0.00275 0.00021 -0.00010 0.00012 1.94033 A3 1.91065 -0.00156 0.00011 0.00015 0.00026 1.91091 A4 1.97194 -0.00149 0.00014 0.00012 0.00026 1.97220 A5 1.91065 -0.00156 0.00011 0.00015 0.00026 1.91091 A6 1.94021 -0.00275 0.00021 -0.00010 0.00012 1.94033 D1 -1.27409 0.00982 -0.00000 0.00000 0.00000 -1.27409 D2 0.89831 0.00398 0.00046 0.00007 0.00053 0.89885 D3 0.89831 0.00398 0.00046 0.00007 0.00054 0.89884 D4 3.07071 -0.00186 0.00092 0.00015 0.00107 3.07178 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000629 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-4.251734D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4354 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0101 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0101 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.9837 -DE/DX = -0.0015 ! ! A2 A(1,2,5) 111.166 -DE/DX = -0.0028 ! ! A3 A(3,2,5) 109.4721 -DE/DX = -0.0016 ! ! A4 A(2,3,4) 112.9838 -DE/DX = -0.0015 ! ! A5 A(2,3,6) 109.4723 -DE/DX = -0.0016 ! ! A6 A(4,3,6) 111.1661 -DE/DX = -0.0028 ! ! D1 D(1,2,3,4) -73.0001 -DE/DX = 0.0098 ! ! D2 D(1,2,3,6) 51.4694 -DE/DX = 0.004 ! ! D3 D(5,2,3,4) 51.4691 -DE/DX = 0.004 ! ! D4 D(5,2,3,6) 175.9386 -DE/DX = -0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00296490 RMS(Int)= 0.00278734 Iteration 2 RMS(Cart)= 0.00001333 RMS(Int)= 0.00278731 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00278731 Iteration 1 RMS(Cart)= 0.00113330 RMS(Int)= 0.00106858 Iteration 2 RMS(Cart)= 0.00043437 RMS(Int)= 0.00118835 Iteration 3 RMS(Cart)= 0.00016673 RMS(Int)= 0.00128814 Iteration 4 RMS(Cart)= 0.00006403 RMS(Int)= 0.00133243 Iteration 5 RMS(Cart)= 0.00002460 RMS(Int)= 0.00135022 Iteration 6 RMS(Cart)= 0.00000945 RMS(Int)= 0.00135716 Iteration 7 RMS(Cart)= 0.00000363 RMS(Int)= 0.00135984 Iteration 8 RMS(Cart)= 0.00000139 RMS(Int)= 0.00136087 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00136127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.130932 -0.941997 1.259854 2 7 0 0.199616 -0.280531 0.561498 3 7 0 1.479895 0.280531 0.887332 4 1 0 1.436385 0.941997 1.658740 5 1 0 -0.468026 0.465576 0.427536 6 1 0 2.130352 -0.465575 1.088826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017104 0.000000 3 N 2.056237 1.435296 0.000000 4 H 2.482948 2.056238 1.017104 0.000000 5 H 1.669625 1.010133 2.009988 2.317245 0.000000 6 H 2.317247 2.009989 1.010133 1.669626 2.838295 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.9809164 24.9355318 23.4082369 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4627514194 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.99D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000694 -0.001718 -0.002725 Rot= 1.000000 0.000113 -0.000000 -0.000444 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.906647993 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004036697 0.006272745 0.004344736 2 7 0.005094980 -0.010180691 -0.003842531 3 7 -0.002638066 0.010180621 -0.005810615 4 1 0.001468474 -0.006272608 0.005745636 5 1 -0.000137147 0.000140917 -0.000267867 6 1 0.000248456 -0.000140985 -0.000169359 ------------------------------------------------------------------- Cartesian Forces: Max 0.010180691 RMS 0.004932838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009311813 RMS 0.003071962 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 289 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45276 R2 0.00328 0.28464 R3 0.00280 0.00562 0.44442 R4 0.00723 0.00327 0.00279 0.45275 R5 0.00280 0.00562 -0.00111 0.00279 0.44442 A1 -0.00778 0.04134 -0.00079 -0.00779 -0.00079 A2 0.00369 -0.02502 0.01225 0.00369 0.01226 A3 0.00907 0.05980 0.00949 0.00907 0.00949 A4 -0.00778 0.04134 -0.00079 -0.00779 -0.00078 A5 0.00907 0.05980 0.00949 0.00907 0.00949 A6 0.00369 -0.02501 0.01226 0.00370 0.01226 D1 -0.01261 -0.04913 -0.00447 -0.01261 -0.00447 D2 -0.00156 -0.00747 -0.00039 -0.00156 -0.00039 D3 -0.00156 -0.00748 -0.00039 -0.00156 -0.00039 D4 0.00949 0.03418 0.00369 0.00948 0.00369 A1 A2 A3 A4 A5 A1 0.16237 A2 -0.01936 0.12568 A3 -0.01647 -0.04103 0.16709 A4 0.00237 -0.01937 -0.01647 0.16237 A5 -0.01647 -0.04104 0.00710 -0.01647 0.16710 A6 -0.01935 -0.03433 -0.04104 -0.01936 -0.04104 D1 0.00580 -0.01064 -0.00916 0.00580 -0.00917 D2 0.00162 -0.00491 0.00094 0.00162 0.00094 D3 0.00163 -0.00491 0.00093 0.00163 0.00094 D4 -0.00254 0.00082 0.01103 -0.00254 0.01104 A6 D1 D2 D3 D4 A6 0.12567 D1 -0.01064 0.02656 D2 -0.00491 0.00303 0.00309 D3 -0.00491 0.00303 0.00079 0.00309 D4 0.00082 -0.01819 -0.00146 -0.00146 0.01757 ITU= 0 Eigenvalues --- 0.00952 0.04462 0.13296 0.16000 0.16000 Eigenvalues --- 0.19704 0.35975 0.44225 0.44553 0.44553 Eigenvalues --- 0.465571000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08302769D-05 EMin= 9.51678327D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00665681 RMS(Int)= 0.00005037 Iteration 2 RMS(Cart)= 0.00004179 RMS(Int)= 0.00001635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001635 Iteration 1 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92205 0.00022 0.00000 -0.00001 -0.00001 1.92204 R2 2.71232 0.00060 0.00000 -0.00142 -0.00142 2.71090 R3 1.90887 0.00023 0.00000 -0.00006 -0.00006 1.90882 R4 1.92205 0.00022 0.00000 -0.00001 -0.00001 1.92204 R5 1.90887 0.00023 0.00000 -0.00006 -0.00006 1.90882 A1 1.96952 -0.00128 0.00000 0.00356 0.00354 1.97306 A2 1.93544 -0.00265 0.00000 0.00550 0.00547 1.94090 A3 1.90809 -0.00142 0.00000 0.00294 0.00292 1.91101 A4 1.96952 -0.00128 0.00000 0.00356 0.00354 1.97306 A5 1.90809 -0.00142 0.00000 0.00294 0.00292 1.91101 A6 1.93544 -0.00265 0.00000 0.00550 0.00547 1.94091 D1 -1.25664 0.00931 0.00000 0.00000 -0.00000 -1.25664 D2 0.90592 0.00393 0.00000 0.01182 0.01183 0.91775 D3 0.90591 0.00393 0.00000 0.01182 0.01183 0.91775 D4 3.06847 -0.00146 0.00000 0.02364 0.02366 3.09213 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.013979 0.001800 NO RMS Displacement 0.006653 0.001200 NO Predicted change in Energy=-5.779321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.134708 -0.942297 1.261993 2 7 0 0.198899 -0.280314 0.565593 3 7 0 1.478567 0.280314 0.891272 4 1 0 1.438678 0.942297 1.662424 5 1 0 -0.468100 0.464174 0.420138 6 1 0 2.133952 -0.464174 1.082364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017098 0.000000 3 N 2.057879 1.434545 0.000000 4 H 2.487486 2.057880 1.017098 0.000000 5 H 1.672732 1.010103 2.011289 2.325442 0.000000 6 H 2.325443 2.011290 1.010103 1.672733 2.840959 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.2664012 24.9280233 23.4039881 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4638471236 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.05D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001288 0.000086 0.005062 Rot= 1.000000 -0.000006 -0.000000 0.000022 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.906653719 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004026789 0.006623765 0.004364600 2 7 0.005545893 -0.010280713 -0.003969492 3 7 -0.002973531 0.010280625 -0.006137725 4 1 0.001450385 -0.006623559 0.005758311 5 1 -0.000012460 -0.000009717 -0.000011764 6 1 0.000016502 0.000009600 -0.000003930 ------------------------------------------------------------------- Cartesian Forces: Max 0.010280713 RMS 0.005069981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009719382 RMS 0.003190664 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 289 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.73D-06 DEPred=-5.78D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 8.4853D-01 9.2157D-02 Trust test= 9.91D-01 RLast= 3.07D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45284 R2 0.00338 0.28459 R3 0.00280 0.00551 0.44435 R4 0.00731 0.00338 0.00280 0.45283 R5 0.00280 0.00551 -0.00118 0.00280 0.44434 A1 -0.00779 0.04122 -0.00086 -0.00779 -0.00086 A2 0.00374 -0.02490 0.01229 0.00375 0.01229 A3 0.00889 0.05924 0.00925 0.00889 0.00926 A4 -0.00779 0.04122 -0.00086 -0.00779 -0.00086 A5 0.00890 0.05925 0.00926 0.00890 0.00926 A6 0.00375 -0.02490 0.01229 0.00375 0.01230 D1 -0.01249 -0.04858 -0.00420 -0.01249 -0.00420 D2 -0.00148 -0.00725 -0.00030 -0.00148 -0.00031 D3 -0.00148 -0.00726 -0.00030 -0.00148 -0.00030 D4 0.00953 0.03407 0.00359 0.00952 0.00359 A1 A2 A3 A4 A5 A1 0.16230 A2 -0.01934 0.12570 A3 -0.01668 -0.04106 0.16684 A4 0.00230 -0.01934 -0.01668 0.16229 A5 -0.01668 -0.04107 0.00685 -0.01668 0.16685 A6 -0.01933 -0.03430 -0.04107 -0.01933 -0.04107 D1 0.00605 -0.01067 -0.00865 0.00605 -0.00866 D2 0.00170 -0.00489 0.00100 0.00170 0.00100 D3 0.00171 -0.00489 0.00100 0.00171 0.00100 D4 -0.00265 0.00088 0.01065 -0.00265 0.01066 A6 D1 D2 D3 D4 A6 0.12569 D1 -0.01067 0.02582 D2 -0.00489 0.00287 0.00308 D3 -0.00489 0.00287 0.00078 0.00308 D4 0.00089 -0.01778 -0.00132 -0.00132 0.01745 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00950 0.04373 0.13328 0.16000 0.16000 Eigenvalues --- 0.19739 0.35878 0.44209 0.44553 0.44553 Eigenvalues --- 0.465621000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.55201311D-08 EMin= 9.50157812D-03 Quartic linear search produced a step of 0.03495. Iteration 1 RMS(Cart)= 0.00029840 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92204 -0.00000 -0.00000 -0.00002 -0.00002 1.92201 R2 2.71090 0.00000 -0.00005 -0.00019 -0.00024 2.71066 R3 1.90882 0.00000 -0.00000 -0.00001 -0.00001 1.90881 R4 1.92204 -0.00000 -0.00000 -0.00002 -0.00002 1.92201 R5 1.90882 0.00000 -0.00000 -0.00001 -0.00001 1.90881 A1 1.97306 -0.00147 0.00012 0.00012 0.00024 1.97330 A2 1.94090 -0.00271 0.00019 -0.00009 0.00010 1.94100 A3 1.91101 -0.00155 0.00010 0.00014 0.00024 1.91125 A4 1.97306 -0.00147 0.00012 0.00012 0.00024 1.97330 A5 1.91101 -0.00155 0.00010 0.00014 0.00024 1.91125 A6 1.94091 -0.00271 0.00019 -0.00009 0.00010 1.94100 D1 -1.25664 0.00972 -0.00000 0.00000 0.00000 -1.25664 D2 0.91775 0.00394 0.00041 0.00007 0.00049 0.91824 D3 0.91775 0.00394 0.00041 0.00007 0.00049 0.91823 D4 3.09213 -0.00185 0.00083 0.00015 0.00097 3.09310 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000569 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-3.785378D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4345 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0101 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0101 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.048 -DE/DX = -0.0015 ! ! A2 A(1,2,5) 111.2057 -DE/DX = -0.0027 ! ! A3 A(3,2,5) 109.4928 -DE/DX = -0.0015 ! ! A4 A(2,3,4) 113.048 -DE/DX = -0.0015 ! ! A5 A(2,3,6) 109.4929 -DE/DX = -0.0015 ! ! A6 A(4,3,6) 111.2058 -DE/DX = -0.0027 ! ! D1 D(1,2,3,4) -72.0001 -DE/DX = 0.0097 ! ! D2 D(1,2,3,6) 52.5831 -DE/DX = 0.0039 ! ! D3 D(5,2,3,4) 52.5829 -DE/DX = 0.0039 ! ! D4 D(5,2,3,6) 177.1661 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00296115 RMS(Int)= 0.00278537 Iteration 2 RMS(Cart)= 0.00001333 RMS(Int)= 0.00278534 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00278534 Iteration 1 RMS(Cart)= 0.00113027 RMS(Int)= 0.00106633 Iteration 2 RMS(Cart)= 0.00043261 RMS(Int)= 0.00118578 Iteration 3 RMS(Cart)= 0.00016582 RMS(Int)= 0.00128517 Iteration 4 RMS(Cart)= 0.00006360 RMS(Int)= 0.00132921 Iteration 5 RMS(Cart)= 0.00002440 RMS(Int)= 0.00134687 Iteration 6 RMS(Cart)= 0.00000936 RMS(Int)= 0.00135375 Iteration 7 RMS(Cart)= 0.00000359 RMS(Int)= 0.00135640 Iteration 8 RMS(Cart)= 0.00000138 RMS(Int)= 0.00135742 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.00135781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.133779 -0.937534 1.265658 2 7 0 0.200090 -0.281709 0.563595 3 7 0 1.478476 0.281708 0.888947 4 1 0 1.436111 0.937534 1.665199 5 1 0 -0.466867 0.463040 0.419326 6 1 0 2.133258 -0.463039 1.081061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017088 0.000000 3 N 2.056169 1.434421 0.000000 4 H 2.477916 2.056169 1.017089 0.000000 5 H 1.669980 1.010097 2.009424 2.323504 0.000000 6 H 2.323505 2.009425 1.010097 1.669981 2.838338 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.0863421 24.9362368 23.4408363 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4743588527 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.02D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000694 -0.001739 -0.002723 Rot= 1.000000 0.000114 -0.000000 -0.000449 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.906921423 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004004666 0.006234735 0.004228785 2 7 0.005061087 -0.010130609 -0.003730021 3 7 -0.002662086 0.010130542 -0.005695567 4 1 0.001495765 -0.006234579 0.005628427 5 1 -0.000136717 0.000138247 -0.000264822 6 1 0.000246617 -0.000138335 -0.000166801 ------------------------------------------------------------------- Cartesian Forces: Max 0.010130609 RMS 0.004888223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009207008 RMS 0.003036232 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 290 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45284 R2 0.00338 0.28459 R3 0.00280 0.00551 0.44435 R4 0.00731 0.00338 0.00280 0.45283 R5 0.00280 0.00551 -0.00118 0.00280 0.44434 A1 -0.00779 0.04122 -0.00086 -0.00779 -0.00086 A2 0.00374 -0.02490 0.01229 0.00375 0.01229 A3 0.00889 0.05924 0.00925 0.00889 0.00926 A4 -0.00779 0.04122 -0.00086 -0.00779 -0.00086 A5 0.00890 0.05925 0.00926 0.00890 0.00926 A6 0.00375 -0.02490 0.01229 0.00375 0.01230 D1 -0.01249 -0.04858 -0.00420 -0.01249 -0.00420 D2 -0.00148 -0.00725 -0.00030 -0.00148 -0.00031 D3 -0.00148 -0.00726 -0.00030 -0.00148 -0.00030 D4 0.00953 0.03407 0.00359 0.00952 0.00359 A1 A2 A3 A4 A5 A1 0.16230 A2 -0.01934 0.12570 A3 -0.01668 -0.04106 0.16684 A4 0.00230 -0.01934 -0.01668 0.16229 A5 -0.01668 -0.04107 0.00685 -0.01668 0.16685 A6 -0.01933 -0.03430 -0.04107 -0.01933 -0.04107 D1 0.00605 -0.01067 -0.00865 0.00605 -0.00866 D2 0.00170 -0.00489 0.00100 0.00170 0.00100 D3 0.00171 -0.00489 0.00100 0.00171 0.00100 D4 -0.00265 0.00088 0.01065 -0.00265 0.01066 A6 D1 D2 D3 D4 A6 0.12569 D1 -0.01067 0.02582 D2 -0.00489 0.00287 0.00308 D3 -0.00489 0.00287 0.00078 0.00308 D4 0.00089 -0.01778 -0.00132 -0.00132 0.01745 ITU= 0 Eigenvalues --- 0.00952 0.04445 0.13318 0.16000 0.16000 Eigenvalues --- 0.19741 0.35889 0.44209 0.44553 0.44553 Eigenvalues --- 0.465621000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03579700D-05 EMin= 9.51630730D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00647995 RMS(Int)= 0.00004760 Iteration 2 RMS(Cart)= 0.00003953 RMS(Int)= 0.00001552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001552 Iteration 1 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000366 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92202 0.00021 0.00000 -0.00001 -0.00001 1.92201 R2 2.71066 0.00060 0.00000 -0.00131 -0.00131 2.70935 R3 1.90881 0.00023 0.00000 -0.00004 -0.00004 1.90877 R4 1.92202 0.00021 0.00000 -0.00001 -0.00001 1.92201 R5 1.90881 0.00023 0.00000 -0.00004 -0.00004 1.90877 A1 1.97062 -0.00127 0.00000 0.00346 0.00344 1.97407 A2 1.93613 -0.00261 0.00000 0.00532 0.00528 1.94141 A3 1.90843 -0.00140 0.00000 0.00287 0.00285 1.91129 A4 1.97062 -0.00127 0.00000 0.00346 0.00344 1.97406 A5 1.90844 -0.00140 0.00000 0.00287 0.00285 1.91129 A6 1.93613 -0.00261 0.00000 0.00532 0.00528 1.94142 D1 -1.23918 0.00921 0.00000 0.00000 -0.00000 -1.23919 D2 0.92530 0.00388 0.00000 0.01150 0.01150 0.93681 D3 0.92530 0.00388 0.00000 0.01150 0.01151 0.93680 D4 3.08979 -0.00145 0.00000 0.02299 0.02301 3.11280 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.013563 0.001800 NO RMS Displacement 0.006476 0.001200 NO Predicted change in Energy=-5.515450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.137497 -0.937811 1.267718 2 7 0 0.199366 -0.281475 0.567571 3 7 0 1.477212 0.281475 0.892786 4 1 0 1.438391 0.937811 1.668786 5 1 0 -0.466908 0.461612 0.412149 6 1 0 2.136724 -0.461612 1.074777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017084 0.000000 3 N 2.057795 1.433726 0.000000 4 H 2.482385 2.057795 1.017084 0.000000 5 H 1.672991 1.010077 2.010737 2.331538 0.000000 6 H 2.331538 2.010737 1.010077 1.672992 2.840831 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.3641538 24.9273561 23.4361192 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4747889786 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.08D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001253 0.000119 0.004922 Rot= 1.000000 -0.000008 -0.000000 0.000031 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.906926879 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003988724 0.006574033 0.004240798 2 7 0.005509295 -0.010214970 -0.003846074 3 7 -0.003000400 0.010214867 -0.006011801 4 1 0.001476130 -0.006573801 0.005631343 5 1 -0.000011695 -0.000009250 -0.000010842 6 1 0.000015394 0.000009121 -0.000003424 ------------------------------------------------------------------- Cartesian Forces: Max 0.010214970 RMS 0.005017727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009597739 RMS 0.003149547 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 290 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.46D-06 DEPred=-5.52D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 8.4853D-01 8.9588D-02 Trust test= 9.89D-01 RLast= 2.99D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45291 R2 0.00347 0.28453 R3 0.00280 0.00539 0.44426 R4 0.00738 0.00347 0.00280 0.45291 R5 0.00280 0.00539 -0.00126 0.00280 0.44426 A1 -0.00779 0.04111 -0.00093 -0.00780 -0.00093 A2 0.00379 -0.02479 0.01232 0.00380 0.01233 A3 0.00872 0.05870 0.00903 0.00873 0.00903 A4 -0.00779 0.04111 -0.00093 -0.00780 -0.00093 A5 0.00873 0.05871 0.00903 0.00873 0.00904 A6 0.00380 -0.02479 0.01233 0.00380 0.01233 D1 -0.01237 -0.04802 -0.00392 -0.01236 -0.00392 D2 -0.00140 -0.00702 -0.00022 -0.00140 -0.00022 D3 -0.00140 -0.00703 -0.00021 -0.00140 -0.00021 D4 0.00956 0.03397 0.00349 0.00956 0.00349 A1 A2 A3 A4 A5 A1 0.16223 A2 -0.01931 0.12572 A3 -0.01686 -0.04108 0.16661 A4 0.00223 -0.01931 -0.01686 0.16223 A5 -0.01687 -0.04109 0.00661 -0.01687 0.16662 A6 -0.01930 -0.03428 -0.04109 -0.01930 -0.04110 D1 0.00628 -0.01069 -0.00819 0.00628 -0.00820 D2 0.00177 -0.00487 0.00106 0.00177 0.00106 D3 0.00178 -0.00487 0.00105 0.00178 0.00105 D4 -0.00273 0.00095 0.01030 -0.00273 0.01031 A6 D1 D2 D3 D4 A6 0.12571 D1 -0.01070 0.02512 D2 -0.00487 0.00271 0.00307 D3 -0.00487 0.00271 0.00077 0.00307 D4 0.00095 -0.01739 -0.00117 -0.00117 0.01735 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00952 0.04359 0.13349 0.16000 0.16000 Eigenvalues --- 0.19774 0.35796 0.44193 0.44553 0.44553 Eigenvalues --- 0.465661000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.38415458D-08 EMin= 9.52356689D-03 Quartic linear search produced a step of 0.03200. Iteration 1 RMS(Cart)= 0.00027092 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92201 -0.00000 -0.00000 -0.00002 -0.00002 1.92199 R2 2.70935 0.00000 -0.00004 -0.00018 -0.00022 2.70913 R3 1.90877 0.00000 -0.00000 -0.00001 -0.00001 1.90876 R4 1.92201 -0.00000 -0.00000 -0.00002 -0.00002 1.92199 R5 1.90877 0.00000 -0.00000 -0.00001 -0.00001 1.90876 A1 1.97407 -0.00146 0.00011 0.00011 0.00022 1.97429 A2 1.94141 -0.00267 0.00017 -0.00009 0.00008 1.94150 A3 1.91129 -0.00153 0.00009 0.00013 0.00022 1.91151 A4 1.97406 -0.00146 0.00011 0.00011 0.00022 1.97429 A5 1.91129 -0.00153 0.00009 0.00013 0.00022 1.91151 A6 1.94142 -0.00267 0.00017 -0.00009 0.00008 1.94150 D1 -1.23919 0.00960 -0.00000 0.00000 0.00000 -1.23918 D2 0.93681 0.00388 0.00037 0.00007 0.00044 0.93725 D3 0.93680 0.00388 0.00037 0.00007 0.00044 0.93724 D4 3.11280 -0.00183 0.00074 0.00014 0.00088 3.11367 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000511 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-3.352730D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4337 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0101 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0101 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.1056 -DE/DX = -0.0015 ! ! A2 A(1,2,5) 111.2348 -DE/DX = -0.0027 ! ! A3 A(3,2,5) 109.5088 -DE/DX = -0.0015 ! ! A4 A(2,3,4) 113.1056 -DE/DX = -0.0015 ! ! A5 A(2,3,6) 109.5088 -DE/DX = -0.0015 ! ! A6 A(4,3,6) 111.2349 -DE/DX = -0.0027 ! ! D1 D(1,2,3,4) -71.0001 -DE/DX = 0.0096 ! ! D2 D(1,2,3,6) 53.6751 -DE/DX = 0.0039 ! ! D3 D(5,2,3,4) 53.6749 -DE/DX = 0.0039 ! ! D4 D(5,2,3,6) 178.3501 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00295719 RMS(Int)= 0.00278372 Iteration 2 RMS(Cart)= 0.00001334 RMS(Int)= 0.00278369 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00278369 Iteration 1 RMS(Cart)= 0.00112743 RMS(Int)= 0.00106445 Iteration 2 RMS(Cart)= 0.00043102 RMS(Int)= 0.00118364 Iteration 3 RMS(Cart)= 0.00016502 RMS(Int)= 0.00128268 Iteration 4 RMS(Cart)= 0.00006321 RMS(Int)= 0.00132652 Iteration 5 RMS(Cart)= 0.00002422 RMS(Int)= 0.00134407 Iteration 6 RMS(Cart)= 0.00000928 RMS(Int)= 0.00135090 Iteration 7 RMS(Cart)= 0.00000356 RMS(Int)= 0.00135353 Iteration 8 RMS(Cart)= 0.00000136 RMS(Int)= 0.00135454 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.00135493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.136562 -0.933032 1.271338 2 7 0 0.200562 -0.282886 0.565575 3 7 0 1.477116 0.282886 0.890461 4 1 0 1.435840 0.933032 1.671518 5 1 0 -0.465691 0.460467 0.411377 6 1 0 2.136025 -0.460467 1.073517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017075 0.000000 3 N 2.056083 1.433610 0.000000 4 H 2.472809 2.056083 1.017076 0.000000 5 H 1.670239 1.010072 2.008869 2.329613 0.000000 6 H 2.329613 2.008869 1.010072 1.670241 2.838217 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.1820786 24.9355195 23.4728057 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4851786113 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.05D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000693 -0.001760 -0.002721 Rot= 1.000000 0.000116 -0.000000 -0.000455 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.907190918 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003965388 0.006184196 0.004107003 2 7 0.005016316 -0.010060148 -0.003612179 3 7 -0.002679103 0.010060102 -0.005570634 4 1 0.001519480 -0.006184050 0.005502657 5 1 -0.000136287 0.000135734 -0.000262195 6 1 0.000244983 -0.000135834 -0.000164652 ------------------------------------------------------------------- Cartesian Forces: Max 0.010060148 RMS 0.004834546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009085022 RMS 0.002995128 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 291 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45291 R2 0.00347 0.28453 R3 0.00280 0.00539 0.44426 R4 0.00738 0.00347 0.00280 0.45291 R5 0.00280 0.00539 -0.00126 0.00280 0.44426 A1 -0.00779 0.04111 -0.00093 -0.00780 -0.00093 A2 0.00379 -0.02479 0.01232 0.00380 0.01233 A3 0.00872 0.05870 0.00903 0.00873 0.00903 A4 -0.00779 0.04111 -0.00093 -0.00780 -0.00093 A5 0.00873 0.05871 0.00903 0.00873 0.00904 A6 0.00380 -0.02479 0.01233 0.00380 0.01233 D1 -0.01237 -0.04802 -0.00392 -0.01236 -0.00392 D2 -0.00140 -0.00702 -0.00022 -0.00140 -0.00022 D3 -0.00140 -0.00703 -0.00021 -0.00140 -0.00021 D4 0.00956 0.03397 0.00349 0.00956 0.00349 A1 A2 A3 A4 A5 A1 0.16223 A2 -0.01931 0.12572 A3 -0.01686 -0.04108 0.16661 A4 0.00223 -0.01931 -0.01686 0.16223 A5 -0.01687 -0.04109 0.00661 -0.01687 0.16662 A6 -0.01930 -0.03428 -0.04109 -0.01930 -0.04110 D1 0.00628 -0.01069 -0.00819 0.00628 -0.00820 D2 0.00177 -0.00487 0.00106 0.00177 0.00106 D3 0.00178 -0.00487 0.00105 0.00178 0.00105 D4 -0.00273 0.00095 0.01030 -0.00273 0.01031 A6 D1 D2 D3 D4 A6 0.12571 D1 -0.01070 0.02512 D2 -0.00487 0.00271 0.00307 D3 -0.00487 0.00271 0.00077 0.00307 D4 0.00095 -0.01739 -0.00117 -0.00117 0.01735 ITU= 0 Eigenvalues --- 0.00954 0.04431 0.13340 0.16000 0.16000 Eigenvalues --- 0.19775 0.35807 0.44193 0.44553 0.44553 Eigenvalues --- 0.465661000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.91491283D-06 EMin= 9.53715566D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00630495 RMS(Int)= 0.00004493 Iteration 2 RMS(Cart)= 0.00003734 RMS(Int)= 0.00001471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001471 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92199 0.00021 0.00000 -0.00001 -0.00001 1.92199 R2 2.70913 0.00061 0.00000 -0.00121 -0.00121 2.70792 R3 1.90876 0.00023 0.00000 -0.00002 -0.00002 1.90874 R4 1.92199 0.00021 0.00000 -0.00001 -0.00001 1.92199 R5 1.90876 0.00023 0.00000 -0.00002 -0.00002 1.90874 A1 1.97161 -0.00125 0.00000 0.00337 0.00335 1.97496 A2 1.93664 -0.00257 0.00000 0.00514 0.00511 1.94174 A3 1.90869 -0.00138 0.00000 0.00281 0.00279 1.91148 A4 1.97161 -0.00125 0.00000 0.00337 0.00335 1.97496 A5 1.90869 -0.00138 0.00000 0.00281 0.00279 1.91148 A6 1.93664 -0.00257 0.00000 0.00514 0.00511 1.94175 D1 -1.22173 0.00909 0.00000 0.00000 -0.00000 -1.22173 D2 0.94431 0.00382 0.00000 0.01117 0.01118 0.95549 D3 0.94431 0.00382 0.00000 0.01118 0.01118 0.95549 D4 3.11034 -0.00144 0.00000 0.02235 0.02237 3.13271 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.013153 0.001800 NO RMS Displacement 0.006301 0.001200 NO Predicted change in Energy=-5.271905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.140220 -0.933288 1.273320 2 7 0 0.199831 -0.282639 0.569433 3 7 0 1.475914 0.282640 0.894198 4 1 0 1.438106 0.933288 1.675009 5 1 0 -0.465704 0.459021 0.404416 6 1 0 2.139362 -0.459021 1.067410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017072 0.000000 3 N 2.057694 1.432970 0.000000 4 H 2.477211 2.057694 1.017073 0.000000 5 H 1.673158 1.010062 2.010193 2.337482 0.000000 6 H 2.337482 2.010192 1.010062 1.673159 2.840550 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.4520395 24.9253145 23.4675773 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4849395288 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.10D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001217 0.000148 0.004784 Rot= 1.000000 -0.000010 -0.000000 0.000038 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.907196126 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003943856 0.006512501 0.004111900 2 7 0.005462492 -0.010129614 -0.003718398 3 7 -0.003020338 0.010129504 -0.005877255 4 1 0.001498335 -0.006512265 0.005496676 5 1 -0.000010947 -0.000008755 -0.000009944 6 1 0.000014313 0.000008628 -0.000002978 ------------------------------------------------------------------- Cartesian Forces: Max 0.010129614 RMS 0.004956975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009460138 RMS 0.003103449 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 291 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.21D-06 DEPred=-5.27D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 8.4853D-01 8.7050D-02 Trust test= 9.88D-01 RLast= 2.90D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45298 R2 0.00355 0.28445 R3 0.00280 0.00525 0.44417 R4 0.00745 0.00355 0.00279 0.45297 R5 0.00280 0.00525 -0.00136 0.00279 0.44416 A1 -0.00779 0.04101 -0.00100 -0.00780 -0.00101 A2 0.00384 -0.02468 0.01235 0.00385 0.01236 A3 0.00857 0.05820 0.00882 0.00857 0.00882 A4 -0.00779 0.04101 -0.00100 -0.00780 -0.00100 A5 0.00858 0.05821 0.00882 0.00858 0.00882 A6 0.00384 -0.02468 0.01236 0.00385 0.01237 D1 -0.01224 -0.04746 -0.00365 -0.01224 -0.00364 D2 -0.00132 -0.00679 -0.00013 -0.00132 -0.00013 D3 -0.00132 -0.00679 -0.00013 -0.00132 -0.00013 D4 0.00960 0.03388 0.00339 0.00959 0.00339 A1 A2 A3 A4 A5 A1 0.16218 A2 -0.01928 0.12574 A3 -0.01704 -0.04110 0.16640 A4 0.00218 -0.01928 -0.01704 0.16218 A5 -0.01704 -0.04111 0.00640 -0.01704 0.16641 A6 -0.01927 -0.03426 -0.04111 -0.01928 -0.04111 D1 0.00651 -0.01072 -0.00777 0.00651 -0.00778 D2 0.00184 -0.00485 0.00111 0.00184 0.00111 D3 0.00185 -0.00485 0.00111 0.00185 0.00111 D4 -0.00281 0.00101 0.00999 -0.00281 0.01000 A6 D1 D2 D3 D4 A6 0.12573 D1 -0.01072 0.02445 D2 -0.00485 0.00256 0.00307 D3 -0.00485 0.00256 0.00077 0.00307 D4 0.00101 -0.01703 -0.00103 -0.00103 0.01727 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00957 0.04347 0.13368 0.16000 0.16000 Eigenvalues --- 0.19807 0.35717 0.44176 0.44553 0.44553 Eigenvalues --- 0.465691000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.22657873D-08 EMin= 9.56576136D-03 Quartic linear search produced a step of 0.02908. Iteration 1 RMS(Cart)= 0.00024447 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92199 -0.00000 -0.00000 -0.00002 -0.00002 1.92197 R2 2.70792 0.00000 -0.00004 -0.00017 -0.00020 2.70772 R3 1.90874 0.00000 -0.00000 -0.00001 -0.00001 1.90873 R4 1.92199 -0.00000 -0.00000 -0.00002 -0.00002 1.92197 R5 1.90874 0.00000 -0.00000 -0.00001 -0.00001 1.90873 A1 1.97496 -0.00143 0.00010 0.00011 0.00020 1.97516 A2 1.94174 -0.00262 0.00015 -0.00008 0.00007 1.94181 A3 1.91148 -0.00151 0.00008 0.00013 0.00021 1.91169 A4 1.97496 -0.00143 0.00010 0.00011 0.00020 1.97516 A5 1.91148 -0.00151 0.00008 0.00013 0.00021 1.91169 A6 1.94175 -0.00262 0.00015 -0.00008 0.00007 1.94181 D1 -1.22173 0.00946 -0.00000 0.00000 0.00000 -1.22173 D2 0.95549 0.00383 0.00033 0.00007 0.00039 0.95588 D3 0.95549 0.00383 0.00033 0.00007 0.00039 0.95588 D4 3.13271 -0.00181 0.00065 0.00014 0.00079 3.13350 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000455 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-2.957404D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.433 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0101 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0101 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.1567 -DE/DX = -0.0014 ! ! A2 A(1,2,5) 111.2538 -DE/DX = -0.0026 ! ! A3 A(3,2,5) 109.52 -DE/DX = -0.0015 ! ! A4 A(2,3,4) 113.1567 -DE/DX = -0.0014 ! ! A5 A(2,3,6) 109.5199 -DE/DX = -0.0015 ! ! A6 A(4,3,6) 111.2539 -DE/DX = -0.0026 ! ! D1 D(1,2,3,4) -70.0001 -DE/DX = 0.0095 ! ! D2 D(1,2,3,6) 54.7455 -DE/DX = 0.0038 ! ! D3 D(5,2,3,4) 54.7455 -DE/DX = 0.0038 ! ! D4 D(5,2,3,6) 179.491 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00295302 RMS(Int)= 0.00278239 Iteration 2 RMS(Cart)= 0.00001335 RMS(Int)= 0.00278236 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00278236 Iteration 1 RMS(Cart)= 0.00112476 RMS(Int)= 0.00106294 Iteration 2 RMS(Cart)= 0.00042959 RMS(Int)= 0.00118192 Iteration 3 RMS(Cart)= 0.00016432 RMS(Int)= 0.00128069 Iteration 4 RMS(Cart)= 0.00006289 RMS(Int)= 0.00132435 Iteration 5 RMS(Cart)= 0.00002407 RMS(Int)= 0.00134182 Iteration 6 RMS(Cart)= 0.00000922 RMS(Int)= 0.00134861 Iteration 7 RMS(Cart)= 0.00000353 RMS(Int)= 0.00135122 Iteration 8 RMS(Cart)= 0.00000135 RMS(Int)= 0.00135222 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.00135261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.139280 -0.928493 1.276895 2 7 0 0.201032 -0.284067 0.567441 3 7 0 1.475811 0.284068 0.891875 4 1 0 1.435571 0.928493 1.677699 5 1 0 -0.464503 0.457865 0.403683 6 1 0 2.138658 -0.457866 1.066192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017065 0.000000 3 N 2.055982 1.432864 0.000000 4 H 2.467630 2.055982 1.017065 0.000000 5 H 1.670407 1.010058 2.008322 2.335570 0.000000 6 H 2.335570 2.008321 1.010058 1.670408 2.837944 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.2680836 24.9334365 23.5040993 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4952117419 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.07D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000692 -0.001782 -0.002717 Rot= 1.000000 0.000117 0.000000 -0.000460 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.907456094 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003919307 0.006121773 0.003980255 2 7 0.004961233 -0.009970236 -0.003489838 3 7 -0.002689219 0.009970226 -0.005436821 4 1 0.001539594 -0.006121660 0.005369303 5 1 -0.000135854 0.000133357 -0.000259986 6 1 0.000243552 -0.000133460 -0.000162912 ------------------------------------------------------------------- Cartesian Forces: Max 0.009970236 RMS 0.004772352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008947049 RMS 0.002949038 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 292 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45298 R2 0.00355 0.28445 R3 0.00280 0.00525 0.44417 R4 0.00745 0.00355 0.00279 0.45297 R5 0.00280 0.00525 -0.00136 0.00279 0.44416 A1 -0.00779 0.04101 -0.00100 -0.00780 -0.00101 A2 0.00384 -0.02468 0.01235 0.00385 0.01236 A3 0.00857 0.05820 0.00882 0.00857 0.00882 A4 -0.00779 0.04101 -0.00100 -0.00780 -0.00100 A5 0.00858 0.05821 0.00882 0.00858 0.00882 A6 0.00384 -0.02468 0.01236 0.00385 0.01237 D1 -0.01224 -0.04746 -0.00365 -0.01224 -0.00364 D2 -0.00132 -0.00679 -0.00013 -0.00132 -0.00013 D3 -0.00132 -0.00679 -0.00013 -0.00132 -0.00013 D4 0.00960 0.03388 0.00339 0.00959 0.00339 A1 A2 A3 A4 A5 A1 0.16218 A2 -0.01928 0.12574 A3 -0.01704 -0.04110 0.16640 A4 0.00218 -0.01928 -0.01704 0.16218 A5 -0.01704 -0.04111 0.00640 -0.01704 0.16641 A6 -0.01927 -0.03426 -0.04111 -0.01928 -0.04111 D1 0.00651 -0.01072 -0.00777 0.00651 -0.00778 D2 0.00184 -0.00485 0.00111 0.00184 0.00111 D3 0.00185 -0.00485 0.00111 0.00185 0.00111 D4 -0.00281 0.00101 0.00999 -0.00281 0.01000 A6 D1 D2 D3 D4 A6 0.12573 D1 -0.01072 0.02445 D2 -0.00485 0.00256 0.00307 D3 -0.00485 0.00256 0.00077 0.00307 D4 0.00101 -0.01703 -0.00103 -0.00103 0.01727 ITU= 0 Eigenvalues --- 0.00958 0.04420 0.13359 0.16000 0.16000 Eigenvalues --- 0.19808 0.35729 0.44176 0.44553 0.44553 Eigenvalues --- 0.465691000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.51147265D-06 EMin= 9.57831765D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00613360 RMS(Int)= 0.00004239 Iteration 2 RMS(Cart)= 0.00003526 RMS(Int)= 0.00001393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001393 Iteration 1 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92197 0.00021 0.00000 -0.00000 -0.00000 1.92197 R2 2.70772 0.00061 0.00000 -0.00111 -0.00111 2.70661 R3 1.90873 0.00023 0.00000 -0.00000 -0.00000 1.90873 R4 1.92197 0.00021 0.00000 -0.00000 -0.00000 1.92197 R5 1.90873 0.00023 0.00000 -0.00000 -0.00000 1.90873 A1 1.97249 -0.00123 0.00000 0.00327 0.00325 1.97574 A2 1.93696 -0.00253 0.00000 0.00497 0.00494 1.94191 A3 1.90887 -0.00136 0.00000 0.00274 0.00272 1.91160 A4 1.97248 -0.00123 0.00000 0.00327 0.00325 1.97574 A5 1.90887 -0.00136 0.00000 0.00274 0.00272 1.91159 A6 1.93696 -0.00253 0.00000 0.00497 0.00494 1.94191 D1 -1.20428 0.00895 0.00000 0.00000 0.00000 -1.20428 D2 0.96294 0.00376 0.00000 0.01086 0.01087 0.97381 D3 0.96294 0.00376 0.00000 0.01086 0.01087 0.97381 D4 3.13016 -0.00142 0.00000 0.02172 0.02173 -3.13129 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.012753 0.001800 NO RMS Displacement 0.006130 0.001200 NO Predicted change in Energy=-5.049004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.142877 -0.928732 1.278802 2 7 0 0.200294 -0.283809 0.571182 3 7 0 1.474671 0.283810 0.895513 4 1 0 1.437819 0.928732 1.681094 5 1 0 -0.464490 0.456405 0.396935 6 1 0 2.141872 -0.456406 1.060258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017064 0.000000 3 N 2.057579 1.432277 0.000000 4 H 2.471965 2.057578 1.017064 0.000000 5 H 1.673239 1.010058 2.009655 2.343275 0.000000 6 H 2.343274 2.009654 1.010058 1.673240 2.840131 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.5301318 24.9219603 23.4983268 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4943067943 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.12D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001183 0.000175 0.004648 Rot= 1.000000 -0.000011 -0.000000 0.000045 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.907461075 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003892645 0.006439827 0.003978744 2 7 0.005406086 -0.010025625 -0.003587258 3 7 -0.003033497 0.010025518 -0.005735081 4 1 0.001517006 -0.006439608 0.005355269 5 1 -0.000010221 -0.000008249 -0.000009082 6 1 0.000013271 0.000008137 -0.000002592 ------------------------------------------------------------------- Cartesian Forces: Max 0.010025625 RMS 0.004888282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009307795 RMS 0.003052757 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 292 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.98D-06 DEPred=-5.05D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 8.4853D-01 8.4567D-02 Trust test= 9.87D-01 RLast= 2.82D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45304 R2 0.00362 0.28435 R3 0.00278 0.00510 0.44407 R4 0.00751 0.00362 0.00278 0.45303 R5 0.00278 0.00510 -0.00146 0.00278 0.44406 A1 -0.00779 0.04091 -0.00108 -0.00780 -0.00108 A2 0.00389 -0.02457 0.01238 0.00389 0.01239 A3 0.00843 0.05773 0.00862 0.00843 0.00862 A4 -0.00779 0.04091 -0.00107 -0.00780 -0.00108 A5 0.00844 0.05773 0.00862 0.00844 0.00862 A6 0.00389 -0.02457 0.01239 0.00389 0.01240 D1 -0.01211 -0.04690 -0.00337 -0.01211 -0.00337 D2 -0.00124 -0.00655 -0.00004 -0.00124 -0.00004 D3 -0.00124 -0.00656 -0.00004 -0.00124 -0.00004 D4 0.00963 0.03379 0.00329 0.00963 0.00329 A1 A2 A3 A4 A5 A1 0.16213 A2 -0.01925 0.12576 A3 -0.01719 -0.04112 0.16621 A4 0.00213 -0.01926 -0.01719 0.16213 A5 -0.01719 -0.04112 0.00621 -0.01720 0.16622 A6 -0.01924 -0.03425 -0.04112 -0.01925 -0.04113 D1 0.00671 -0.01074 -0.00738 0.00671 -0.00739 D2 0.00191 -0.00484 0.00116 0.00192 0.00116 D3 0.00192 -0.00484 0.00116 0.00192 0.00116 D4 -0.00287 0.00107 0.00970 -0.00287 0.00971 A6 D1 D2 D3 D4 A6 0.12575 D1 -0.01075 0.02382 D2 -0.00483 0.00242 0.00306 D3 -0.00484 0.00242 0.00076 0.00307 D4 0.00108 -0.01668 -0.00089 -0.00089 0.01720 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00963 0.04338 0.13386 0.16000 0.16000 Eigenvalues --- 0.19837 0.35643 0.44158 0.44553 0.44553 Eigenvalues --- 0.465701000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08245989D-08 EMin= 9.62659476D-03 Quartic linear search produced a step of 0.02625. Iteration 1 RMS(Cart)= 0.00021962 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92197 -0.00000 -0.00000 -0.00002 -0.00002 1.92195 R2 2.70661 0.00000 -0.00003 -0.00016 -0.00019 2.70643 R3 1.90873 0.00000 -0.00000 -0.00001 -0.00001 1.90873 R4 1.92197 -0.00000 -0.00000 -0.00002 -0.00002 1.92196 R5 1.90873 0.00000 -0.00000 -0.00001 -0.00001 1.90873 A1 1.97574 -0.00141 0.00009 0.00010 0.00019 1.97593 A2 1.94191 -0.00258 0.00013 -0.00008 0.00005 1.94196 A3 1.91160 -0.00148 0.00007 0.00012 0.00019 1.91178 A4 1.97574 -0.00141 0.00009 0.00010 0.00019 1.97592 A5 1.91159 -0.00148 0.00007 0.00012 0.00019 1.91178 A6 1.94191 -0.00258 0.00013 -0.00008 0.00005 1.94196 D1 -1.20428 0.00931 0.00000 0.00000 0.00000 -1.20428 D2 0.97381 0.00376 0.00029 0.00007 0.00035 0.97416 D3 0.97381 0.00376 0.00029 0.00007 0.00035 0.97416 D4 -3.13129 -0.00178 0.00057 0.00013 0.00070 -3.13059 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000404 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-2.603621D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4323 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0101 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0101 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.2015 -DE/DX = -0.0014 ! ! A2 A(1,2,5) 111.263 -DE/DX = -0.0026 ! ! A3 A(3,2,5) 109.5263 -DE/DX = -0.0015 ! ! A4 A(2,3,4) 113.2014 -DE/DX = -0.0014 ! ! A5 A(2,3,6) 109.5262 -DE/DX = -0.0015 ! ! A6 A(4,3,6) 111.263 -DE/DX = -0.0026 ! ! D1 D(1,2,3,4) -69.0001 -DE/DX = 0.0093 ! ! D2 D(1,2,3,6) 55.795 -DE/DX = 0.0038 ! ! D3 D(5,2,3,4) 55.7951 -DE/DX = 0.0038 ! ! D4 D(5,2,3,6) -179.4099 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00294866 RMS(Int)= 0.00278137 Iteration 2 RMS(Cart)= 0.00001336 RMS(Int)= 0.00278134 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00278134 Iteration 1 RMS(Cart)= 0.00112228 RMS(Int)= 0.00106178 Iteration 2 RMS(Cart)= 0.00042834 RMS(Int)= 0.00118060 Iteration 3 RMS(Cart)= 0.00016372 RMS(Int)= 0.00127916 Iteration 4 RMS(Cart)= 0.00006261 RMS(Int)= 0.00132270 Iteration 5 RMS(Cart)= 0.00002395 RMS(Int)= 0.00134010 Iteration 6 RMS(Cart)= 0.00000916 RMS(Int)= 0.00134686 Iteration 7 RMS(Cart)= 0.00000351 RMS(Int)= 0.00134946 Iteration 8 RMS(Cart)= 0.00000134 RMS(Int)= 0.00135046 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00135084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.141933 -0.923921 1.282333 2 7 0 0.201500 -0.285254 0.569197 3 7 0 1.474561 0.285254 0.893193 4 1 0 1.435302 0.923920 1.683744 5 1 0 -0.463305 0.455239 0.396239 6 1 0 2.141164 -0.455239 1.059080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017057 0.000000 3 N 2.055866 1.432179 0.000000 4 H 2.462380 2.055866 1.017057 0.000000 5 H 1.670486 1.010054 2.007781 2.341376 0.000000 6 H 2.341375 2.007779 1.010054 1.670487 2.837533 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.3444719 24.9300538 23.5346867 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5044696954 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.09D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000691 -0.001804 -0.002712 Rot= 1.000000 0.000119 0.000000 -0.000466 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.907716599 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003866883 0.006048145 0.003849375 2 7 0.004896384 -0.009861926 -0.003363818 3 7 -0.002692516 0.009861964 -0.005295109 4 1 0.001556112 -0.006048086 0.005229313 5 1 -0.000135419 0.000131100 -0.000258191 6 1 0.000242321 -0.000131197 -0.000161571 ------------------------------------------------------------------- Cartesian Forces: Max 0.009861964 RMS 0.004702215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008794323 RMS 0.002898357 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 293 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45304 R2 0.00362 0.28435 R3 0.00278 0.00510 0.44407 R4 0.00751 0.00362 0.00278 0.45303 R5 0.00278 0.00510 -0.00146 0.00278 0.44406 A1 -0.00779 0.04091 -0.00108 -0.00780 -0.00108 A2 0.00389 -0.02457 0.01238 0.00389 0.01239 A3 0.00843 0.05773 0.00862 0.00843 0.00862 A4 -0.00779 0.04091 -0.00107 -0.00780 -0.00108 A5 0.00844 0.05773 0.00862 0.00844 0.00862 A6 0.00389 -0.02457 0.01239 0.00389 0.01240 D1 -0.01211 -0.04690 -0.00337 -0.01211 -0.00337 D2 -0.00124 -0.00655 -0.00004 -0.00124 -0.00004 D3 -0.00124 -0.00656 -0.00004 -0.00124 -0.00004 D4 0.00963 0.03379 0.00329 0.00963 0.00329 A1 A2 A3 A4 A5 A1 0.16213 A2 -0.01925 0.12576 A3 -0.01719 -0.04112 0.16621 A4 0.00213 -0.01926 -0.01719 0.16213 A5 -0.01719 -0.04112 0.00621 -0.01720 0.16622 A6 -0.01924 -0.03425 -0.04112 -0.01925 -0.04113 D1 0.00671 -0.01074 -0.00738 0.00671 -0.00739 D2 0.00191 -0.00484 0.00116 0.00192 0.00116 D3 0.00192 -0.00484 0.00116 0.00192 0.00116 D4 -0.00287 0.00107 0.00970 -0.00287 0.00971 A6 D1 D2 D3 D4 A6 0.12575 D1 -0.01075 0.02382 D2 -0.00483 0.00242 0.00306 D3 -0.00484 0.00242 0.00076 0.00307 D4 0.00108 -0.01668 -0.00089 -0.00089 0.01720 ITU= 0 Eigenvalues --- 0.00964 0.04411 0.13377 0.16000 0.16000 Eigenvalues --- 0.19838 0.35655 0.44158 0.44553 0.44553 Eigenvalues --- 0.465701000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.14691615D-06 EMin= 9.63822634D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00596742 RMS(Int)= 0.00003999 Iteration 2 RMS(Cart)= 0.00003328 RMS(Int)= 0.00001319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001319 Iteration 1 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92196 0.00021 0.00000 0.00000 0.00000 1.92196 R2 2.70643 0.00062 0.00000 -0.00101 -0.00101 2.70542 R3 1.90873 0.00023 0.00000 0.00002 0.00002 1.90874 R4 1.92196 0.00021 0.00000 0.00000 0.00000 1.92196 R5 1.90873 0.00023 0.00000 0.00002 0.00002 1.90874 A1 1.97325 -0.00120 0.00000 0.00318 0.00316 1.97641 A2 1.93712 -0.00248 0.00000 0.00482 0.00479 1.94190 A3 1.90897 -0.00134 0.00000 0.00268 0.00266 1.91162 A4 1.97325 -0.00120 0.00000 0.00318 0.00316 1.97641 A5 1.90896 -0.00134 0.00000 0.00267 0.00266 1.91162 A6 1.93712 -0.00248 0.00000 0.00482 0.00479 1.94190 D1 -1.18683 0.00879 0.00000 0.00000 0.00000 -1.18682 D2 0.98121 0.00370 0.00000 0.01055 0.01056 0.99177 D3 0.98121 0.00370 0.00000 0.01055 0.01056 0.99177 D4 -3.13394 -0.00140 0.00000 0.02111 0.02112 -3.11282 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.012366 0.001800 NO RMS Displacement 0.005964 0.001200 NO Predicted change in Energy=-4.846567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.145470 -0.924144 1.284168 2 7 0 0.200757 -0.284986 0.572825 3 7 0 1.473480 0.284987 0.896735 4 1 0 1.437532 0.924143 1.687047 5 1 0 -0.463270 0.453769 0.389695 6 1 0 2.144261 -0.453770 1.053316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017057 0.000000 3 N 2.057450 1.431646 0.000000 4 H 2.466652 2.057449 1.017058 0.000000 5 H 1.673237 1.010063 2.009123 2.348920 0.000000 6 H 2.348918 2.009121 1.010063 1.673238 2.839584 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.5986465 24.9173610 23.5283453 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5029072190 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001149 0.000199 0.004516 Rot= 1.000000 -0.000013 -0.000000 0.000051 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.907721375 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003835550 0.006356701 0.003842123 2 7 0.005340637 -0.009904112 -0.003453420 3 7 -0.003040002 0.009904016 -0.005586218 4 1 0.001532164 -0.006356518 0.005208032 5 1 -0.000009526 -0.000007735 -0.000008261 6 1 0.000012278 0.000007648 -0.000002257 ------------------------------------------------------------------- Cartesian Forces: Max 0.009904112 RMS 0.004812223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009141937 RMS 0.002997862 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 293 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.78D-06 DEPred=-4.85D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 8.4853D-01 8.2162D-02 Trust test= 9.85D-01 RLast= 2.74D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45309 R2 0.00368 0.28423 R3 0.00276 0.00493 0.44396 R4 0.00756 0.00368 0.00276 0.45309 R5 0.00276 0.00492 -0.00157 0.00276 0.44395 A1 -0.00779 0.04082 -0.00114 -0.00780 -0.00115 A2 0.00393 -0.02447 0.01241 0.00393 0.01242 A3 0.00830 0.05729 0.00843 0.00831 0.00843 A4 -0.00779 0.04083 -0.00114 -0.00780 -0.00114 A5 0.00831 0.05729 0.00843 0.00831 0.00843 A6 0.00393 -0.02446 0.01242 0.00394 0.01243 D1 -0.01198 -0.04635 -0.00309 -0.01198 -0.00309 D2 -0.00116 -0.00632 0.00005 -0.00116 0.00005 D3 -0.00116 -0.00632 0.00005 -0.00116 0.00005 D4 0.00966 0.03372 0.00319 0.00966 0.00319 A1 A2 A3 A4 A5 A1 0.16209 A2 -0.01923 0.12577 A3 -0.01733 -0.04112 0.16603 A4 0.00209 -0.01923 -0.01733 0.16209 A5 -0.01733 -0.04113 0.00604 -0.01733 0.16605 A6 -0.01922 -0.03423 -0.04113 -0.01922 -0.04113 D1 0.00690 -0.01077 -0.00704 0.00690 -0.00704 D2 0.00198 -0.00482 0.00121 0.00198 0.00121 D3 0.00199 -0.00482 0.00120 0.00199 0.00121 D4 -0.00292 0.00113 0.00945 -0.00292 0.00946 A6 D1 D2 D3 D4 A6 0.12577 D1 -0.01077 0.02324 D2 -0.00482 0.00229 0.00307 D3 -0.00482 0.00229 0.00077 0.00307 D4 0.00114 -0.01636 -0.00075 -0.00075 0.01716 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00970 0.04331 0.13402 0.16000 0.16000 Eigenvalues --- 0.19865 0.35574 0.44140 0.44553 0.44553 Eigenvalues --- 0.465691000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.70477485D-03 Quartic linear search produced a step of 0.02352. Iteration 1 RMS(Cart)= 0.00019640 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92196 -0.00000 0.00000 -0.00002 -0.00002 1.92194 R2 2.70542 -0.00000 -0.00002 -0.00015 -0.00017 2.70525 R3 1.90874 0.00000 0.00000 -0.00001 -0.00001 1.90874 R4 1.92196 -0.00000 0.00000 -0.00002 -0.00002 1.92195 R5 1.90874 0.00000 0.00000 -0.00001 -0.00001 1.90874 A1 1.97641 -0.00139 0.00007 0.00010 0.00017 1.97658 A2 1.94190 -0.00253 0.00011 -0.00007 0.00004 1.94194 A3 1.91162 -0.00146 0.00006 0.00011 0.00017 1.91180 A4 1.97641 -0.00139 0.00007 0.00010 0.00017 1.97658 A5 1.91162 -0.00146 0.00006 0.00011 0.00017 1.91179 A6 1.94190 -0.00253 0.00011 -0.00007 0.00004 1.94195 D1 -1.18682 0.00914 0.00000 0.00000 0.00000 -1.18682 D2 0.99177 0.00369 0.00025 0.00006 0.00031 0.99208 D3 0.99177 0.00369 0.00025 0.00006 0.00031 0.99208 D4 -3.11282 -0.00176 0.00050 0.00012 0.00062 -3.11219 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-2.288826D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4316 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0101 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0101 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.2401 -DE/DX = -0.0014 ! ! A2 A(1,2,5) 111.2629 -DE/DX = -0.0025 ! ! A3 A(3,2,5) 109.528 -DE/DX = -0.0015 ! ! A4 A(2,3,4) 113.24 -DE/DX = -0.0014 ! ! A5 A(2,3,6) 109.5278 -DE/DX = -0.0015 ! ! A6 A(4,3,6) 111.2629 -DE/DX = -0.0025 ! ! D1 D(1,2,3,4) -68.0001 -DE/DX = 0.0091 ! ! D2 D(1,2,3,6) 56.8243 -DE/DX = 0.0037 ! ! D3 D(5,2,3,4) 56.8245 -DE/DX = 0.0037 ! ! D4 D(5,2,3,6) -178.3512 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00294411 RMS(Int)= 0.00278066 Iteration 2 RMS(Cart)= 0.00001338 RMS(Int)= 0.00278063 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00278063 Iteration 1 RMS(Cart)= 0.00111997 RMS(Int)= 0.00106098 Iteration 2 RMS(Cart)= 0.00042724 RMS(Int)= 0.00117968 Iteration 3 RMS(Cart)= 0.00016322 RMS(Int)= 0.00127809 Iteration 4 RMS(Cart)= 0.00006239 RMS(Int)= 0.00132154 Iteration 5 RMS(Cart)= 0.00002385 RMS(Int)= 0.00133890 Iteration 6 RMS(Cart)= 0.00000912 RMS(Int)= 0.00134564 Iteration 7 RMS(Cart)= 0.00000349 RMS(Int)= 0.00134823 Iteration 8 RMS(Cart)= 0.00000133 RMS(Int)= 0.00134922 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00134960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.144522 -0.919317 1.287655 2 7 0 0.201967 -0.286448 0.570846 3 7 0 1.473362 0.286449 0.894418 4 1 0 1.435032 0.919316 1.689657 5 1 0 -0.462101 0.452592 0.389033 6 1 0 2.143550 -0.452592 1.052176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017052 0.000000 3 N 2.055737 1.431556 0.000000 4 H 2.457065 2.055736 1.017052 0.000000 5 H 1.670482 1.010060 2.007245 2.347034 0.000000 6 H 2.347032 2.007243 1.010060 1.670483 2.836994 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.4114616 24.9254360 23.5645435 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5129676441 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.11D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000689 -0.001827 -0.002705 Rot= 1.000000 0.000120 0.000000 -0.000472 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.907972113 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003808565 0.005963999 0.003715168 2 7 0.004822386 -0.009736261 -0.003234888 3 7 -0.002689170 0.009736350 -0.005146465 4 1 0.001569045 -0.005964008 0.005083606 5 1 -0.000134980 0.000128943 -0.000256805 6 1 0.000241283 -0.000129023 -0.000160616 ------------------------------------------------------------------- Cartesian Forces: Max 0.009736350 RMS 0.004624702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008628067 RMS 0.002843475 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 294 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45309 R2 0.00368 0.28423 R3 0.00276 0.00493 0.44396 R4 0.00756 0.00368 0.00276 0.45309 R5 0.00276 0.00492 -0.00157 0.00276 0.44395 A1 -0.00779 0.04082 -0.00114 -0.00780 -0.00115 A2 0.00393 -0.02447 0.01241 0.00393 0.01242 A3 0.00830 0.05729 0.00843 0.00831 0.00843 A4 -0.00779 0.04083 -0.00114 -0.00780 -0.00114 A5 0.00831 0.05729 0.00843 0.00831 0.00843 A6 0.00393 -0.02446 0.01242 0.00394 0.01243 D1 -0.01198 -0.04635 -0.00309 -0.01198 -0.00309 D2 -0.00116 -0.00632 0.00005 -0.00116 0.00005 D3 -0.00116 -0.00632 0.00005 -0.00116 0.00005 D4 0.00966 0.03372 0.00319 0.00966 0.00319 A1 A2 A3 A4 A5 A1 0.16209 A2 -0.01923 0.12577 A3 -0.01733 -0.04112 0.16603 A4 0.00209 -0.01923 -0.01733 0.16209 A5 -0.01733 -0.04113 0.00604 -0.01733 0.16605 A6 -0.01922 -0.03423 -0.04113 -0.01922 -0.04113 D1 0.00690 -0.01077 -0.00704 0.00690 -0.00704 D2 0.00198 -0.00482 0.00121 0.00198 0.00121 D3 0.00199 -0.00482 0.00120 0.00199 0.00121 D4 -0.00292 0.00113 0.00945 -0.00292 0.00946 A6 D1 D2 D3 D4 A6 0.12577 D1 -0.01077 0.02324 D2 -0.00482 0.00229 0.00307 D3 -0.00482 0.00229 0.00077 0.00307 D4 0.00114 -0.01636 -0.00075 -0.00075 0.01716 ITU= 0 Eigenvalues --- 0.00972 0.04405 0.13393 0.16000 0.16000 Eigenvalues --- 0.19866 0.35585 0.44140 0.44553 0.44553 Eigenvalues --- 0.465701000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.82015192D-06 EMin= 9.71559047D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00580773 RMS(Int)= 0.00003775 Iteration 2 RMS(Cart)= 0.00003144 RMS(Int)= 0.00001248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001248 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92195 0.00020 0.00000 0.00000 0.00000 1.92195 R2 2.70525 0.00063 0.00000 -0.00091 -0.00091 2.70434 R3 1.90874 0.00023 0.00000 0.00003 0.00003 1.90877 R4 1.92195 0.00020 0.00000 0.00000 0.00000 1.92195 R5 1.90874 0.00023 0.00000 0.00003 0.00003 1.90877 A1 1.97391 -0.00118 0.00000 0.00309 0.00307 1.97698 A2 1.93711 -0.00243 0.00000 0.00467 0.00464 1.94175 A3 1.90898 -0.00131 0.00000 0.00261 0.00259 1.91157 A4 1.97391 -0.00118 0.00000 0.00309 0.00307 1.97698 A5 1.90898 -0.00131 0.00000 0.00261 0.00259 1.91157 A6 1.93711 -0.00243 0.00000 0.00467 0.00464 1.94175 D1 -1.16937 0.00863 0.00000 0.00000 0.00000 -1.16937 D2 0.99913 0.00363 0.00000 0.01026 0.01026 1.00940 D3 0.99914 0.00363 0.00000 0.01026 0.01027 1.00940 D4 -3.11554 -0.00137 0.00000 0.02052 0.02053 -3.09501 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.011995 0.001800 NO RMS Displacement 0.005804 0.001200 NO Predicted change in Energy=-4.664177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.148001 -0.919526 1.289422 2 7 0 0.201219 -0.286172 0.574365 3 7 0 1.472337 0.286174 0.897867 4 1 0 1.437243 0.919526 1.692871 5 1 0 -0.462046 0.451117 0.382686 6 1 0 2.146536 -0.451117 1.046575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017053 0.000000 3 N 2.057310 1.431075 0.000000 4 H 2.461276 2.057309 1.017054 0.000000 5 H 1.673158 1.010078 2.008596 2.354420 0.000000 6 H 2.354418 2.008594 1.010078 1.673158 2.838922 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6578978 24.9115839 23.5576181 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5107618161 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001117 0.000221 0.004389 Rot= 1.000000 -0.000015 -0.000000 0.000057 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.907976705 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003773022 0.006263798 0.003702799 2 7 0.005266735 -0.009766157 -0.003317608 3 7 -0.003040026 0.009766081 -0.005431580 4 1 0.001543839 -0.006263666 0.005055840 5 1 -0.000008866 -0.000007226 -0.000007486 6 1 0.000011338 0.000007170 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.009766157 RMS 0.004729361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008963767 RMS 0.002939139 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 294 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.59D-06 DEPred=-4.66D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 8.4853D-01 7.9853D-02 Trust test= 9.84D-01 RLast= 2.66D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45314 R2 0.00373 0.28410 R3 0.00274 0.00474 0.44384 R4 0.00761 0.00373 0.00273 0.45313 R5 0.00273 0.00474 -0.00169 0.00273 0.44384 A1 -0.00779 0.04075 -0.00121 -0.00780 -0.00121 A2 0.00397 -0.02437 0.01244 0.00397 0.01245 A3 0.00819 0.05688 0.00826 0.00819 0.00826 A4 -0.00779 0.04075 -0.00121 -0.00780 -0.00121 A5 0.00819 0.05689 0.00826 0.00820 0.00826 A6 0.00397 -0.02436 0.01245 0.00398 0.01245 D1 -0.01186 -0.04581 -0.00282 -0.01185 -0.00282 D2 -0.00108 -0.00608 0.00013 -0.00108 0.00013 D3 -0.00108 -0.00608 0.00014 -0.00108 0.00014 D4 0.00969 0.03365 0.00309 0.00969 0.00309 A1 A2 A3 A4 A5 A1 0.16205 A2 -0.01920 0.12579 A3 -0.01746 -0.04113 0.16588 A4 0.00205 -0.01920 -0.01746 0.16205 A5 -0.01746 -0.04113 0.00589 -0.01746 0.16589 A6 -0.01919 -0.03422 -0.04113 -0.01919 -0.04114 D1 0.00708 -0.01079 -0.00673 0.00708 -0.00673 D2 0.00205 -0.00480 0.00125 0.00205 0.00125 D3 0.00206 -0.00480 0.00125 0.00206 0.00125 D4 -0.00296 0.00119 0.00923 -0.00296 0.00924 A6 D1 D2 D3 D4 A6 0.12578 D1 -0.01080 0.02269 D2 -0.00480 0.00216 0.00307 D3 -0.00480 0.00216 0.00077 0.00307 D4 0.00119 -0.01607 -0.00062 -0.00062 0.01713 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00980 0.04327 0.13416 0.16000 0.16000 Eigenvalues --- 0.19891 0.35508 0.44121 0.44553 0.44553 Eigenvalues --- 0.465681000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.79894620D-03 Quartic linear search produced a step of 0.02094. Iteration 1 RMS(Cart)= 0.00017495 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92195 -0.00000 0.00000 -0.00001 -0.00001 1.92194 R2 2.70434 -0.00000 -0.00002 -0.00014 -0.00016 2.70418 R3 1.90877 0.00000 0.00000 -0.00000 -0.00000 1.90877 R4 1.92195 -0.00000 0.00000 -0.00001 -0.00001 1.92194 R5 1.90877 0.00000 0.00000 -0.00000 -0.00000 1.90877 A1 1.97698 -0.00136 0.00006 0.00009 0.00016 1.97714 A2 1.94175 -0.00248 0.00010 -0.00007 0.00003 1.94178 A3 1.91157 -0.00143 0.00005 0.00010 0.00016 1.91173 A4 1.97698 -0.00136 0.00006 0.00009 0.00016 1.97714 A5 1.91157 -0.00143 0.00005 0.00010 0.00016 1.91173 A6 1.94175 -0.00248 0.00010 -0.00007 0.00003 1.94178 D1 -1.16937 0.00896 0.00000 0.00000 0.00000 -1.16937 D2 1.00940 0.00362 0.00021 0.00006 0.00027 1.00967 D3 1.00940 0.00362 0.00021 0.00006 0.00027 1.00968 D4 -3.09501 -0.00172 0.00043 0.00012 0.00055 -3.09446 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000311 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-2.011449D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4311 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0101 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0101 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.2729 -DE/DX = -0.0014 ! ! A2 A(1,2,5) 111.254 -DE/DX = -0.0025 ! ! A3 A(3,2,5) 109.5251 -DE/DX = -0.0014 ! ! A4 A(2,3,4) 113.2727 -DE/DX = -0.0014 ! ! A5 A(2,3,6) 109.5249 -DE/DX = -0.0014 ! ! A6 A(4,3,6) 111.254 -DE/DX = -0.0025 ! ! D1 D(1,2,3,4) -67.0001 -DE/DX = 0.009 ! ! D2 D(1,2,3,6) 57.8343 -DE/DX = 0.0036 ! ! D3 D(5,2,3,4) 57.8345 -DE/DX = 0.0036 ! ! D4 D(5,2,3,6) -177.3311 -DE/DX = -0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293938 RMS(Int)= 0.00278023 Iteration 2 RMS(Cart)= 0.00001340 RMS(Int)= 0.00278020 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00278020 Iteration 1 RMS(Cart)= 0.00111782 RMS(Int)= 0.00106050 Iteration 2 RMS(Cart)= 0.00042629 RMS(Int)= 0.00117913 Iteration 3 RMS(Cart)= 0.00016281 RMS(Int)= 0.00127746 Iteration 4 RMS(Cart)= 0.00006221 RMS(Int)= 0.00132086 Iteration 5 RMS(Cart)= 0.00002378 RMS(Int)= 0.00133819 Iteration 6 RMS(Cart)= 0.00000909 RMS(Int)= 0.00134492 Iteration 7 RMS(Cart)= 0.00000347 RMS(Int)= 0.00134750 Iteration 8 RMS(Cart)= 0.00000133 RMS(Int)= 0.00134849 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00134887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.147050 -0.914684 1.292866 2 7 0 0.202434 -0.287651 0.572395 3 7 0 1.472212 0.287652 0.895555 4 1 0 1.434762 0.914683 1.695442 5 1 0 -0.460892 0.449928 0.382057 6 1 0 2.145823 -0.449928 1.045471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017048 0.000000 3 N 2.055596 1.430993 0.000000 4 H 2.451689 2.055595 1.017049 0.000000 5 H 1.670399 1.010076 2.006715 2.352548 0.000000 6 H 2.352546 2.006713 1.010076 1.670400 2.836340 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.4693761 24.9196502 23.5936559 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5207270254 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000687 -0.001849 -0.002697 Rot= 1.000000 0.000122 0.000000 -0.000478 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908222347 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003744799 0.005870025 0.003578392 2 7 0.004739834 -0.009594322 -0.003103779 3 7 -0.002679353 0.009594460 -0.004991814 4 1 0.001578421 -0.005870106 0.004933053 5 1 -0.000134533 0.000126865 -0.000255819 6 1 0.000240430 -0.000126922 -0.000160033 ------------------------------------------------------------------- Cartesian Forces: Max 0.009594460 RMS 0.004540378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008449488 RMS 0.002784772 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 295 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45314 R2 0.00373 0.28410 R3 0.00274 0.00474 0.44384 R4 0.00761 0.00373 0.00273 0.45313 R5 0.00273 0.00474 -0.00169 0.00273 0.44384 A1 -0.00779 0.04075 -0.00121 -0.00780 -0.00121 A2 0.00397 -0.02437 0.01244 0.00397 0.01245 A3 0.00819 0.05688 0.00826 0.00819 0.00826 A4 -0.00779 0.04075 -0.00121 -0.00780 -0.00121 A5 0.00819 0.05689 0.00826 0.00820 0.00826 A6 0.00397 -0.02436 0.01245 0.00398 0.01245 D1 -0.01186 -0.04581 -0.00282 -0.01185 -0.00282 D2 -0.00108 -0.00608 0.00013 -0.00108 0.00013 D3 -0.00108 -0.00608 0.00014 -0.00108 0.00014 D4 0.00969 0.03365 0.00309 0.00969 0.00309 A1 A2 A3 A4 A5 A1 0.16205 A2 -0.01920 0.12579 A3 -0.01746 -0.04113 0.16588 A4 0.00205 -0.01920 -0.01746 0.16205 A5 -0.01746 -0.04113 0.00589 -0.01746 0.16589 A6 -0.01919 -0.03422 -0.04113 -0.01919 -0.04114 D1 0.00708 -0.01079 -0.00673 0.00708 -0.00673 D2 0.00205 -0.00480 0.00125 0.00205 0.00125 D3 0.00206 -0.00480 0.00125 0.00206 0.00125 D4 -0.00296 0.00119 0.00923 -0.00296 0.00924 A6 D1 D2 D3 D4 A6 0.12578 D1 -0.01080 0.02269 D2 -0.00480 0.00216 0.00307 D3 -0.00480 0.00216 0.00077 0.00307 D4 0.00119 -0.01607 -0.00062 -0.00062 0.01713 ITU= 0 Eigenvalues --- 0.00981 0.04402 0.13407 0.16000 0.16000 Eigenvalues --- 0.19892 0.35519 0.44121 0.44553 0.44553 Eigenvalues --- 0.465681000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.52960533D-06 EMin= 9.80905492D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00565550 RMS(Int)= 0.00003568 Iteration 2 RMS(Cart)= 0.00002972 RMS(Int)= 0.00001183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001183 Iteration 1 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92194 0.00020 0.00000 0.00001 0.00001 1.92195 R2 2.70418 0.00063 0.00000 -0.00081 -0.00081 2.70337 R3 1.90877 0.00023 0.00000 0.00005 0.00005 1.90881 R4 1.92194 0.00020 0.00000 0.00001 0.00001 1.92195 R5 1.90877 0.00023 0.00000 0.00005 0.00005 1.90881 A1 1.97447 -0.00115 0.00000 0.00300 0.00299 1.97746 A2 1.93695 -0.00238 0.00000 0.00453 0.00450 1.94145 A3 1.90891 -0.00128 0.00000 0.00255 0.00253 1.91144 A4 1.97447 -0.00115 0.00000 0.00300 0.00299 1.97746 A5 1.90891 -0.00128 0.00000 0.00255 0.00253 1.91144 A6 1.93695 -0.00238 0.00000 0.00453 0.00450 1.94145 D1 -1.15192 0.00845 0.00000 0.00000 0.00000 -1.15192 D2 1.01672 0.00355 0.00000 0.00998 0.00998 1.02671 D3 1.01673 0.00355 0.00000 0.00998 0.00998 1.02671 D4 -3.09782 -0.00134 0.00000 0.01995 0.01997 -3.07785 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.011643 0.001800 NO RMS Displacement 0.005652 0.001200 NO Predicted change in Energy=-4.501117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.150471 -0.914881 1.294567 2 7 0 0.201681 -0.287369 0.575810 3 7 0 1.471241 0.287371 0.898915 4 1 0 1.436954 0.914880 1.698572 5 1 0 -0.460821 0.448450 0.375896 6 1 0 2.148706 -0.448451 1.040025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017052 0.000000 3 N 2.057159 1.430562 0.000000 4 H 2.455843 2.057157 1.017052 0.000000 5 H 1.673005 1.010101 2.008074 2.359784 0.000000 6 H 2.359781 2.008071 1.010101 1.673005 2.838156 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.7082835 24.9046960 23.5861386 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5178955638 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001086 0.000241 0.004268 Rot= 1.000000 -0.000016 -0.000000 0.000062 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908226775 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003705491 0.006161791 0.003561484 2 7 0.005184969 -0.009612850 -0.003180491 3 7 -0.003033765 0.009612800 -0.005272036 4 1 0.001552072 -0.006161717 0.004899516 5 1 -0.000008241 -0.000006728 -0.000006763 6 1 0.000010456 0.000006704 -0.000001709 ------------------------------------------------------------------- Cartesian Forces: Max 0.009612850 RMS 0.004640247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008774451 RMS 0.002876952 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 295 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.43D-06 DEPred=-4.50D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 8.4853D-01 7.7653D-02 Trust test= 9.84D-01 RLast= 2.59D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45318 R2 0.00377 0.28393 R3 0.00270 0.00454 0.44372 R4 0.00765 0.00377 0.00270 0.45317 R5 0.00270 0.00454 -0.00181 0.00270 0.44371 A1 -0.00779 0.04068 -0.00128 -0.00780 -0.00128 A2 0.00401 -0.02427 0.01247 0.00401 0.01247 A3 0.00809 0.05652 0.00810 0.00809 0.00810 A4 -0.00779 0.04068 -0.00128 -0.00780 -0.00128 A5 0.00809 0.05652 0.00810 0.00810 0.00810 A6 0.00401 -0.02426 0.01248 0.00401 0.01248 D1 -0.01173 -0.04528 -0.00256 -0.01173 -0.00256 D2 -0.00100 -0.00584 0.00022 -0.00101 0.00022 D3 -0.00100 -0.00584 0.00022 -0.00101 0.00022 D4 0.00972 0.03360 0.00300 0.00972 0.00299 A1 A2 A3 A4 A5 A1 0.16203 A2 -0.01917 0.12580 A3 -0.01756 -0.04113 0.16575 A4 0.00203 -0.01918 -0.01756 0.16203 A5 -0.01757 -0.04114 0.00575 -0.01757 0.16576 A6 -0.01916 -0.03420 -0.04114 -0.01917 -0.04114 D1 0.00724 -0.01081 -0.00645 0.00724 -0.00646 D2 0.00212 -0.00479 0.00129 0.00212 0.00129 D3 0.00213 -0.00479 0.00129 0.00213 0.00129 D4 -0.00299 0.00124 0.00904 -0.00299 0.00904 A6 D1 D2 D3 D4 A6 0.12579 D1 -0.01082 0.02219 D2 -0.00478 0.00204 0.00308 D3 -0.00479 0.00204 0.00078 0.00308 D4 0.00125 -0.01580 -0.00049 -0.00049 0.01711 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00991 0.04326 0.13428 0.16000 0.16000 Eigenvalues --- 0.19914 0.35446 0.44101 0.44553 0.44553 Eigenvalues --- 0.465651000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.90773188D-03 Quartic linear search produced a step of 0.01850. Iteration 1 RMS(Cart)= 0.00015531 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92195 -0.00000 0.00000 -0.00001 -0.00001 1.92194 R2 2.70337 -0.00000 -0.00002 -0.00013 -0.00014 2.70323 R3 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 R4 1.92195 -0.00000 0.00000 -0.00001 -0.00001 1.92194 R5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A1 1.97746 -0.00133 0.00006 0.00009 0.00014 1.97760 A2 1.94145 -0.00242 0.00008 -0.00006 0.00002 1.94147 A3 1.91144 -0.00140 0.00005 0.00009 0.00014 1.91158 A4 1.97746 -0.00133 0.00006 0.00009 0.00014 1.97760 A5 1.91144 -0.00140 0.00005 0.00009 0.00014 1.91158 A6 1.94145 -0.00242 0.00008 -0.00006 0.00002 1.94147 D1 -1.15192 0.00877 0.00000 0.00000 0.00000 -1.15192 D2 1.02671 0.00354 0.00018 0.00006 0.00024 1.02695 D3 1.02671 0.00354 0.00018 0.00005 0.00024 1.02695 D4 -3.07785 -0.00169 0.00037 0.00011 0.00048 -3.07737 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-1.768847D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4306 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0101 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0101 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.3 -DE/DX = -0.0013 ! ! A2 A(1,2,5) 111.237 -DE/DX = -0.0024 ! ! A3 A(3,2,5) 109.5177 -DE/DX = -0.0014 ! ! A4 A(2,3,4) 113.2998 -DE/DX = -0.0013 ! ! A5 A(2,3,6) 109.5174 -DE/DX = -0.0014 ! ! A6 A(4,3,6) 111.237 -DE/DX = -0.0024 ! ! D1 D(1,2,3,4) -66.0001 -DE/DX = 0.0088 ! ! D2 D(1,2,3,6) 58.826 -DE/DX = 0.0035 ! ! D3 D(5,2,3,4) 58.8263 -DE/DX = 0.0035 ! ! D4 D(5,2,3,6) -176.3477 -DE/DX = -0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293448 RMS(Int)= 0.00278009 Iteration 2 RMS(Cart)= 0.00001343 RMS(Int)= 0.00278006 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00278006 Iteration 1 RMS(Cart)= 0.00111583 RMS(Int)= 0.00106034 Iteration 2 RMS(Cart)= 0.00042549 RMS(Int)= 0.00117895 Iteration 3 RMS(Cart)= 0.00016249 RMS(Int)= 0.00127725 Iteration 4 RMS(Cart)= 0.00006208 RMS(Int)= 0.00132063 Iteration 5 RMS(Cart)= 0.00002373 RMS(Int)= 0.00133795 Iteration 6 RMS(Cart)= 0.00000907 RMS(Int)= 0.00134467 Iteration 7 RMS(Cart)= 0.00000347 RMS(Int)= 0.00134726 Iteration 8 RMS(Cart)= 0.00000132 RMS(Int)= 0.00134825 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00134863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.149520 -0.910022 1.297969 2 7 0 0.202901 -0.288864 0.573850 3 7 0 1.471106 0.288866 0.896610 4 1 0 1.434492 0.910021 1.701104 5 1 0 -0.459681 0.447249 0.375297 6 1 0 2.147991 -0.447249 1.038955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017047 0.000000 3 N 2.055444 1.430486 0.000000 4 H 2.446257 2.055443 1.017048 0.000000 5 H 1.670242 1.010099 2.006189 2.357926 0.000000 6 H 2.357923 2.006186 1.010099 1.670242 2.835582 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.5186167 24.9127639 23.6220182 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5277732266 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.15D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000685 -0.001872 -0.002686 Rot= 1.000000 0.000123 0.000000 -0.000484 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908467041 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003676017 0.005766901 0.003439758 2 7 0.004649312 -0.009437193 -0.002971174 3 7 -0.002663251 0.009437370 -0.004832037 4 1 0.001584277 -0.005767048 0.004778475 5 1 -0.000134074 0.000124849 -0.000255221 6 1 0.000239753 -0.000124878 -0.000159801 ------------------------------------------------------------------- Cartesian Forces: Max 0.009437370 RMS 0.004449795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008259754 RMS 0.002722615 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 296 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45318 R2 0.00377 0.28393 R3 0.00270 0.00454 0.44372 R4 0.00765 0.00377 0.00270 0.45317 R5 0.00270 0.00454 -0.00181 0.00270 0.44371 A1 -0.00779 0.04068 -0.00128 -0.00780 -0.00128 A2 0.00401 -0.02427 0.01247 0.00401 0.01247 A3 0.00809 0.05652 0.00810 0.00809 0.00810 A4 -0.00779 0.04068 -0.00128 -0.00780 -0.00128 A5 0.00809 0.05652 0.00810 0.00810 0.00810 A6 0.00401 -0.02426 0.01248 0.00401 0.01248 D1 -0.01173 -0.04528 -0.00256 -0.01173 -0.00256 D2 -0.00100 -0.00584 0.00022 -0.00101 0.00022 D3 -0.00100 -0.00584 0.00022 -0.00101 0.00022 D4 0.00972 0.03360 0.00300 0.00972 0.00299 A1 A2 A3 A4 A5 A1 0.16203 A2 -0.01917 0.12580 A3 -0.01756 -0.04113 0.16575 A4 0.00203 -0.01918 -0.01756 0.16203 A5 -0.01757 -0.04114 0.00575 -0.01757 0.16576 A6 -0.01916 -0.03420 -0.04114 -0.01917 -0.04114 D1 0.00724 -0.01081 -0.00645 0.00724 -0.00646 D2 0.00212 -0.00479 0.00129 0.00212 0.00129 D3 0.00213 -0.00479 0.00129 0.00213 0.00129 D4 -0.00299 0.00124 0.00904 -0.00299 0.00904 A6 D1 D2 D3 D4 A6 0.12579 D1 -0.01082 0.02219 D2 -0.00478 0.00204 0.00308 D3 -0.00479 0.00204 0.00078 0.00308 D4 0.00125 -0.01580 -0.00049 -0.00049 0.01711 ITU= 0 Eigenvalues --- 0.00992 0.04400 0.13419 0.16000 0.16000 Eigenvalues --- 0.19915 0.35457 0.44101 0.44553 0.44553 Eigenvalues --- 0.465651000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.27336212D-06 EMin= 9.91724115D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00551143 RMS(Int)= 0.00003376 Iteration 2 RMS(Cart)= 0.00002814 RMS(Int)= 0.00001121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001121 Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92194 0.00020 0.00000 0.00001 0.00001 1.92195 R2 2.70323 0.00064 0.00000 -0.00072 -0.00072 2.70250 R3 1.90881 0.00023 0.00000 0.00006 0.00006 1.90887 R4 1.92194 0.00020 0.00000 0.00001 0.00001 1.92195 R5 1.90881 0.00023 0.00000 0.00006 0.00006 1.90887 A1 1.97493 -0.00112 0.00000 0.00292 0.00291 1.97784 A2 1.93664 -0.00233 0.00000 0.00440 0.00438 1.94102 A3 1.90877 -0.00125 0.00000 0.00249 0.00247 1.91124 A4 1.97493 -0.00112 0.00000 0.00292 0.00291 1.97784 A5 1.90876 -0.00125 0.00000 0.00249 0.00247 1.91124 A6 1.93664 -0.00233 0.00000 0.00440 0.00438 1.94102 D1 -1.13447 0.00826 0.00000 0.00000 0.00000 -1.13446 D2 1.03400 0.00347 0.00000 0.00971 0.00972 1.04371 D3 1.03400 0.00347 0.00000 0.00971 0.00972 1.04372 D4 -3.08072 -0.00131 0.00000 0.01942 0.01943 -3.06129 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.011310 0.001800 NO RMS Displacement 0.005508 0.001200 NO Predicted change in Energy=-4.356449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.152886 -0.910210 1.299609 2 7 0 0.202142 -0.288577 0.577167 3 7 0 1.470187 0.288579 0.899886 4 1 0 1.436664 0.910208 1.704154 5 1 0 -0.459595 0.445771 0.369312 6 1 0 2.150776 -0.445771 1.033657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017052 0.000000 3 N 2.056998 1.430104 0.000000 4 H 2.450357 2.056996 1.017052 0.000000 5 H 1.672783 1.010132 2.007555 2.365017 0.000000 6 H 2.365014 2.007553 1.010132 1.672783 2.837294 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.7502643 24.8967632 23.6139072 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5243366714 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001057 0.000260 0.004153 Rot= 1.000000 -0.000017 -0.000000 0.000067 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908471323 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003633371 0.006051329 0.003418838 2 7 0.005095901 -0.009445269 -0.003042692 3 7 -0.003021415 0.009445249 -0.005108402 4 1 0.001556907 -0.006051316 0.004739829 5 1 -0.000007654 -0.000006246 -0.000006094 6 1 0.000009632 0.000006254 -0.000001480 ------------------------------------------------------------------- Cartesian Forces: Max 0.009445269 RMS 0.004545412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008575108 RMS 0.002811647 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 296 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.28D-06 DEPred=-4.36D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 8.4853D-01 7.5572D-02 Trust test= 9.83D-01 RLast= 2.52D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45321 R2 0.00379 0.28374 R3 0.00267 0.00433 0.44359 R4 0.00769 0.00379 0.00266 0.45321 R5 0.00266 0.00432 -0.00194 0.00266 0.44358 A1 -0.00779 0.04062 -0.00134 -0.00779 -0.00134 A2 0.00404 -0.02417 0.01249 0.00404 0.01250 A3 0.00800 0.05619 0.00795 0.00800 0.00795 A4 -0.00779 0.04062 -0.00134 -0.00779 -0.00134 A5 0.00800 0.05618 0.00795 0.00801 0.00795 A6 0.00404 -0.02417 0.01250 0.00405 0.01251 D1 -0.01161 -0.04476 -0.00230 -0.01161 -0.00230 D2 -0.00093 -0.00561 0.00030 -0.00093 0.00030 D3 -0.00093 -0.00561 0.00030 -0.00093 0.00030 D4 0.00975 0.03355 0.00290 0.00975 0.00290 A1 A2 A3 A4 A5 A1 0.16201 A2 -0.01915 0.12581 A3 -0.01766 -0.04113 0.16563 A4 0.00201 -0.01915 -0.01766 0.16201 A5 -0.01766 -0.04114 0.00563 -0.01766 0.16564 A6 -0.01914 -0.03419 -0.04114 -0.01914 -0.04114 D1 0.00739 -0.01084 -0.00621 0.00739 -0.00621 D2 0.00218 -0.00477 0.00133 0.00218 0.00133 D3 0.00219 -0.00477 0.00133 0.00219 0.00133 D4 -0.00301 0.00130 0.00887 -0.00301 0.00888 A6 D1 D2 D3 D4 A6 0.12580 D1 -0.01084 0.02172 D2 -0.00477 0.00194 0.00308 D3 -0.00477 0.00194 0.00078 0.00308 D4 0.00130 -0.01555 -0.00037 -0.00037 0.01711 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01003 0.04327 0.13439 0.16000 0.16000 Eigenvalues --- 0.19935 0.35388 0.44081 0.44553 0.44553 Eigenvalues --- 0.465611000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.00298292D-02 Quartic linear search produced a step of 0.01623. Iteration 1 RMS(Cart)= 0.00013742 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92195 -0.00000 0.00000 -0.00001 -0.00001 1.92194 R2 2.70250 -0.00000 -0.00001 -0.00012 -0.00013 2.70237 R3 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 R4 1.92195 -0.00000 0.00000 -0.00001 -0.00001 1.92194 R5 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A1 1.97784 -0.00130 0.00005 0.00008 0.00013 1.97797 A2 1.94102 -0.00237 0.00007 -0.00006 0.00001 1.94103 A3 1.91124 -0.00137 0.00004 0.00009 0.00013 1.91137 A4 1.97784 -0.00130 0.00005 0.00008 0.00013 1.97797 A5 1.91124 -0.00137 0.00004 0.00009 0.00013 1.91136 A6 1.94102 -0.00237 0.00007 -0.00006 0.00001 1.94103 D1 -1.13446 0.00858 0.00000 0.00000 0.00000 -1.13446 D2 1.04371 0.00346 0.00016 0.00005 0.00021 1.04392 D3 1.04372 0.00346 0.00016 0.00005 0.00021 1.04393 D4 -3.06129 -0.00165 0.00032 0.00010 0.00042 -3.06087 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.557604D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4301 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0101 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0101 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.3218 -DE/DX = -0.0013 ! ! A2 A(1,2,5) 111.2122 -DE/DX = -0.0024 ! ! A3 A(3,2,5) 109.506 -DE/DX = -0.0014 ! ! A4 A(2,3,4) 113.3216 -DE/DX = -0.0013 ! ! A5 A(2,3,6) 109.5058 -DE/DX = -0.0014 ! ! A6 A(4,3,6) 111.2122 -DE/DX = -0.0024 ! ! D1 D(1,2,3,4) -65.0001 -DE/DX = 0.0086 ! ! D2 D(1,2,3,6) 59.8004 -DE/DX = 0.0035 ! ! D3 D(5,2,3,4) 59.8008 -DE/DX = 0.0035 ! ! D4 D(5,2,3,6) -175.3988 -DE/DX = -0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292941 RMS(Int)= 0.00278020 Iteration 2 RMS(Cart)= 0.00001346 RMS(Int)= 0.00278017 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00278017 Iteration 1 RMS(Cart)= 0.00111398 RMS(Int)= 0.00106048 Iteration 2 RMS(Cart)= 0.00042482 RMS(Int)= 0.00117911 Iteration 3 RMS(Cart)= 0.00016224 RMS(Int)= 0.00127743 Iteration 4 RMS(Cart)= 0.00006200 RMS(Int)= 0.00132083 Iteration 5 RMS(Cart)= 0.00002370 RMS(Int)= 0.00133816 Iteration 6 RMS(Cart)= 0.00000906 RMS(Int)= 0.00134488 Iteration 7 RMS(Cart)= 0.00000346 RMS(Int)= 0.00134747 Iteration 8 RMS(Cart)= 0.00000132 RMS(Int)= 0.00134846 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00134884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.151934 -0.905335 1.302968 2 7 0 0.203367 -0.290089 0.575218 3 7 0 1.470043 0.290091 0.897589 4 1 0 1.434223 0.905334 1.706650 5 1 0 -0.458470 0.444557 0.368742 6 1 0 2.150060 -0.444557 1.032618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017048 0.000000 3 N 2.055283 1.430035 0.000000 4 H 2.440774 2.055281 1.017048 0.000000 5 H 1.670015 1.010131 2.005667 2.363175 0.000000 6 H 2.363173 2.005664 1.010131 1.670015 2.834728 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.5596397 24.9048421 23.6496306 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5341341406 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000682 -0.001895 -0.002674 Rot= 1.000000 0.000125 0.000000 -0.000490 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908705960 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003602626 0.005655287 0.003299926 2 7 0.004551390 -0.009265939 -0.002837705 3 7 -0.002641062 0.009266140 -0.004667962 4 1 0.001586658 -0.005655488 0.004620640 5 1 -0.000133601 0.000122876 -0.000254997 6 1 0.000239241 -0.000122876 -0.000159902 ------------------------------------------------------------------- Cartesian Forces: Max 0.009266140 RMS 0.004353483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008059985 RMS 0.002657351 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 297 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45321 R2 0.00379 0.28374 R3 0.00267 0.00433 0.44359 R4 0.00769 0.00379 0.00266 0.45321 R5 0.00266 0.00432 -0.00194 0.00266 0.44358 A1 -0.00779 0.04062 -0.00134 -0.00779 -0.00134 A2 0.00404 -0.02417 0.01249 0.00404 0.01250 A3 0.00800 0.05619 0.00795 0.00800 0.00795 A4 -0.00779 0.04062 -0.00134 -0.00779 -0.00134 A5 0.00800 0.05618 0.00795 0.00801 0.00795 A6 0.00404 -0.02417 0.01250 0.00405 0.01251 D1 -0.01161 -0.04476 -0.00230 -0.01161 -0.00230 D2 -0.00093 -0.00561 0.00030 -0.00093 0.00030 D3 -0.00093 -0.00561 0.00030 -0.00093 0.00030 D4 0.00975 0.03355 0.00290 0.00975 0.00290 A1 A2 A3 A4 A5 A1 0.16201 A2 -0.01915 0.12581 A3 -0.01766 -0.04113 0.16563 A4 0.00201 -0.01915 -0.01766 0.16201 A5 -0.01766 -0.04114 0.00563 -0.01766 0.16564 A6 -0.01914 -0.03419 -0.04114 -0.01914 -0.04114 D1 0.00739 -0.01084 -0.00621 0.00739 -0.00621 D2 0.00218 -0.00477 0.00133 0.00218 0.00133 D3 0.00219 -0.00477 0.00133 0.00219 0.00133 D4 -0.00301 0.00130 0.00887 -0.00301 0.00888 A6 D1 D2 D3 D4 A6 0.12580 D1 -0.01084 0.02172 D2 -0.00477 0.00194 0.00308 D3 -0.00477 0.00194 0.00078 0.00308 D4 0.00130 -0.01555 -0.00037 -0.00037 0.01711 ITU= 0 Eigenvalues --- 0.01004 0.04401 0.13430 0.16000 0.16000 Eigenvalues --- 0.19935 0.35399 0.44081 0.44553 0.44553 Eigenvalues --- 0.465611000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.04928899D-06 EMin= 1.00388443D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00537594 RMS(Int)= 0.00003200 Iteration 2 RMS(Cart)= 0.00002669 RMS(Int)= 0.00001065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001065 Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92194 0.00020 0.00000 0.00001 0.00001 1.92195 R2 2.70237 0.00065 0.00000 -0.00064 -0.00064 2.70174 R3 1.90887 0.00023 0.00000 0.00007 0.00007 1.90895 R4 1.92194 0.00020 0.00000 0.00001 0.00001 1.92195 R5 1.90887 0.00023 0.00000 0.00007 0.00007 1.90895 A1 1.97530 -0.00109 0.00000 0.00285 0.00283 1.97813 A2 1.93620 -0.00227 0.00000 0.00429 0.00426 1.94046 A3 1.90855 -0.00122 0.00000 0.00243 0.00242 1.91097 A4 1.97529 -0.00109 0.00000 0.00285 0.00283 1.97813 A5 1.90854 -0.00122 0.00000 0.00243 0.00242 1.91096 A6 1.93620 -0.00227 0.00000 0.00429 0.00426 1.94046 D1 -1.11701 0.00806 0.00000 0.00000 0.00000 -1.11701 D2 1.05097 0.00339 0.00000 0.00946 0.00947 1.06044 D3 1.05098 0.00339 0.00000 0.00946 0.00947 1.06045 D4 -3.06422 -0.00127 0.00000 0.01892 0.01893 -3.04529 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.010996 0.001800 NO RMS Displacement 0.005373 0.001200 NO Predicted change in Energy=-4.229088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.155248 -0.905513 1.304551 2 7 0 0.202603 -0.289798 0.578442 3 7 0 1.469173 0.289800 0.900785 4 1 0 1.436377 0.905512 1.709624 5 1 0 -0.458371 0.443080 0.362923 6 1 0 2.152755 -0.443081 1.027460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017053 0.000000 3 N 2.056829 1.429699 0.000000 4 H 2.444824 2.056827 1.017053 0.000000 5 H 1.672498 1.010171 2.007041 2.370130 0.000000 6 H 2.370127 2.007039 1.010171 1.672497 2.836347 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.7843395 24.8878488 23.6409293 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5301149749 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001029 0.000277 0.004044 Rot= 1.000000 -0.000018 -0.000000 0.000072 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908710115 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003557050 0.005933039 0.003275473 2 7 0.005000069 -0.009264465 -0.002904782 3 7 -0.003003176 0.009264473 -0.004941436 4 1 0.001558395 -0.005933083 0.004577494 5 1 -0.000007103 -0.000005784 -0.000005478 6 1 0.000008866 0.000005820 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.009264473 RMS 0.004445360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008366796 RMS 0.002743550 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 297 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.15D-06 DEPred=-4.23D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 8.4853D-01 7.3616D-02 Trust test= 9.82D-01 RLast= 2.45D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45324 R2 0.00381 0.28352 R3 0.00262 0.00410 0.44346 R4 0.00772 0.00380 0.00262 0.45324 R5 0.00262 0.00410 -0.00207 0.00262 0.44345 A1 -0.00778 0.04056 -0.00140 -0.00779 -0.00140 A2 0.00407 -0.02408 0.01252 0.00408 0.01252 A3 0.00793 0.05589 0.00782 0.00793 0.00782 A4 -0.00778 0.04056 -0.00140 -0.00779 -0.00140 A5 0.00793 0.05589 0.00782 0.00793 0.00782 A6 0.00408 -0.02407 0.01253 0.00408 0.01253 D1 -0.01150 -0.04426 -0.00205 -0.01149 -0.00205 D2 -0.00086 -0.00538 0.00037 -0.00086 0.00037 D3 -0.00086 -0.00538 0.00038 -0.00086 0.00038 D4 0.00978 0.03351 0.00281 0.00978 0.00281 A1 A2 A3 A4 A5 A1 0.16200 A2 -0.01912 0.12582 A3 -0.01773 -0.04113 0.16553 A4 0.00200 -0.01913 -0.01773 0.16199 A5 -0.01774 -0.04113 0.00553 -0.01774 0.16553 A6 -0.01911 -0.03418 -0.04113 -0.01912 -0.04114 D1 0.00752 -0.01086 -0.00599 0.00752 -0.00600 D2 0.00225 -0.00476 0.00137 0.00225 0.00137 D3 0.00226 -0.00476 0.00137 0.00226 0.00137 D4 -0.00302 0.00135 0.00873 -0.00302 0.00874 A6 D1 D2 D3 D4 A6 0.12581 D1 -0.01086 0.02129 D2 -0.00475 0.00183 0.00309 D3 -0.00476 0.00183 0.00079 0.00309 D4 0.00135 -0.01533 -0.00025 -0.00025 0.01713 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01016 0.04330 0.13447 0.16000 0.16000 Eigenvalues --- 0.19953 0.35333 0.44061 0.44553 0.44553 Eigenvalues --- 0.465561000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.01640165D-02 Quartic linear search produced a step of 0.01411. Iteration 1 RMS(Cart)= 0.00012121 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92195 -0.00000 0.00000 -0.00001 -0.00001 1.92194 R2 2.70174 -0.00000 -0.00001 -0.00011 -0.00012 2.70162 R3 1.90895 0.00000 0.00000 -0.00000 -0.00000 1.90894 R4 1.92195 -0.00000 0.00000 -0.00001 -0.00001 1.92194 R5 1.90895 0.00000 0.00000 -0.00000 -0.00000 1.90894 A1 1.97813 -0.00127 0.00004 0.00008 0.00012 1.97825 A2 1.94046 -0.00231 0.00006 -0.00005 0.00000 1.94047 A3 1.91097 -0.00134 0.00003 0.00008 0.00011 1.91108 A4 1.97813 -0.00127 0.00004 0.00008 0.00012 1.97825 A5 1.91096 -0.00134 0.00003 0.00008 0.00011 1.91108 A6 1.94046 -0.00231 0.00006 -0.00005 0.00000 1.94047 D1 -1.11701 0.00837 0.00000 0.00000 0.00000 -1.11701 D2 1.06044 0.00338 0.00013 0.00005 0.00018 1.06062 D3 1.06045 0.00338 0.00013 0.00005 0.00018 1.06063 D4 -3.04529 -0.00161 0.00027 0.00010 0.00036 -3.04492 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000202 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-1.374218D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4297 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0102 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0102 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.3386 -DE/DX = -0.0013 ! ! A2 A(1,2,5) 111.1804 -DE/DX = -0.0023 ! ! A3 A(3,2,5) 109.4903 -DE/DX = -0.0013 ! ! A4 A(2,3,4) 113.3384 -DE/DX = -0.0013 ! ! A5 A(2,3,6) 109.49 -DE/DX = -0.0013 ! ! A6 A(4,3,6) 111.1803 -DE/DX = -0.0023 ! ! D1 D(1,2,3,4) -64.0001 -DE/DX = 0.0084 ! ! D2 D(1,2,3,6) 60.7587 -DE/DX = 0.0034 ! ! D3 D(5,2,3,4) 60.7592 -DE/DX = 0.0034 ! ! D4 D(5,2,3,6) -174.4821 -DE/DX = -0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00292417 RMS(Int)= 0.00278057 Iteration 2 RMS(Cart)= 0.00001349 RMS(Int)= 0.00278054 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00278054 Iteration 1 RMS(Cart)= 0.00111227 RMS(Int)= 0.00106090 Iteration 2 RMS(Cart)= 0.00042428 RMS(Int)= 0.00117959 Iteration 3 RMS(Cart)= 0.00016208 RMS(Int)= 0.00127799 Iteration 4 RMS(Cart)= 0.00006195 RMS(Int)= 0.00132143 Iteration 5 RMS(Cart)= 0.00002368 RMS(Int)= 0.00133878 Iteration 6 RMS(Cart)= 0.00000906 RMS(Int)= 0.00134552 Iteration 7 RMS(Cart)= 0.00000346 RMS(Int)= 0.00134811 Iteration 8 RMS(Cart)= 0.00000132 RMS(Int)= 0.00134910 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00134948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.154298 -0.900623 1.307869 2 7 0 0.203833 -0.291326 0.576506 3 7 0 1.469019 0.291329 0.898497 4 1 0 1.433956 0.900622 1.712084 5 1 0 -0.457259 0.441852 0.362379 6 1 0 2.152038 -0.441853 1.026451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017050 0.000000 3 N 2.055113 1.429636 0.000000 4 H 2.435246 2.055111 1.017050 0.000000 5 H 1.669724 1.010170 2.005149 2.368304 0.000000 6 H 2.368302 2.005147 1.010170 1.669723 2.833788 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.5929372 24.8959477 23.6764985 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5398392250 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000678 -0.001918 -0.002660 Rot= 1.000000 0.000126 0.000000 -0.000495 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908938895 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003525015 0.005535815 0.003159502 2 7 0.004446615 -0.009081595 -0.002703956 3 7 -0.002612986 0.009081806 -0.004500364 4 1 0.001585615 -0.005536055 0.004460262 5 1 -0.000133109 0.000120933 -0.000255129 6 1 0.000238881 -0.000120904 -0.000160315 ------------------------------------------------------------------- Cartesian Forces: Max 0.009081806 RMS 0.004251951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007851242 RMS 0.002589310 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 298 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45324 R2 0.00381 0.28352 R3 0.00262 0.00410 0.44346 R4 0.00772 0.00380 0.00262 0.45324 R5 0.00262 0.00410 -0.00207 0.00262 0.44345 A1 -0.00778 0.04056 -0.00140 -0.00779 -0.00140 A2 0.00407 -0.02408 0.01252 0.00408 0.01252 A3 0.00793 0.05589 0.00782 0.00793 0.00782 A4 -0.00778 0.04056 -0.00140 -0.00779 -0.00140 A5 0.00793 0.05589 0.00782 0.00793 0.00782 A6 0.00408 -0.02407 0.01253 0.00408 0.01253 D1 -0.01150 -0.04426 -0.00205 -0.01149 -0.00205 D2 -0.00086 -0.00538 0.00037 -0.00086 0.00037 D3 -0.00086 -0.00538 0.00038 -0.00086 0.00038 D4 0.00978 0.03351 0.00281 0.00978 0.00281 A1 A2 A3 A4 A5 A1 0.16200 A2 -0.01912 0.12582 A3 -0.01773 -0.04113 0.16553 A4 0.00200 -0.01913 -0.01773 0.16199 A5 -0.01774 -0.04113 0.00553 -0.01774 0.16553 A6 -0.01911 -0.03418 -0.04113 -0.01912 -0.04114 D1 0.00752 -0.01086 -0.00599 0.00752 -0.00600 D2 0.00225 -0.00476 0.00137 0.00225 0.00137 D3 0.00226 -0.00476 0.00137 0.00226 0.00137 D4 -0.00302 0.00135 0.00873 -0.00302 0.00874 A6 D1 D2 D3 D4 A6 0.12581 D1 -0.01086 0.02129 D2 -0.00475 0.00183 0.00309 D3 -0.00476 0.00183 0.00079 0.00309 D4 0.00135 -0.01533 -0.00025 -0.00025 0.01713 ITU= 0 Eigenvalues --- 0.01017 0.04405 0.13439 0.16000 0.16000 Eigenvalues --- 0.19953 0.35345 0.44061 0.44553 0.44553 Eigenvalues --- 0.465561000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.85514312D-06 EMin= 1.01726398D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00524921 RMS(Int)= 0.00003040 Iteration 2 RMS(Cart)= 0.00002536 RMS(Int)= 0.00001013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001013 Iteration 1 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92195 0.00020 0.00000 0.00001 0.00001 1.92196 R2 2.70162 0.00065 0.00000 -0.00055 -0.00055 2.70107 R3 1.90894 0.00023 0.00000 0.00009 0.00009 1.90903 R4 1.92195 0.00020 0.00000 0.00001 0.00001 1.92196 R5 1.90894 0.00023 0.00000 0.00009 0.00009 1.90903 A1 1.97558 -0.00106 0.00000 0.00278 0.00276 1.97834 A2 1.93563 -0.00222 0.00000 0.00418 0.00416 1.93979 A3 1.90826 -0.00119 0.00000 0.00238 0.00236 1.91062 A4 1.97558 -0.00106 0.00000 0.00278 0.00276 1.97834 A5 1.90826 -0.00119 0.00000 0.00238 0.00236 1.91062 A6 1.93563 -0.00222 0.00000 0.00418 0.00416 1.93979 D1 -1.09956 0.00785 0.00000 0.00000 -0.00000 -1.09956 D2 1.06767 0.00331 0.00000 0.00922 0.00923 1.07690 D3 1.06768 0.00331 0.00000 0.00923 0.00923 1.07691 D4 -3.04827 -0.00124 0.00000 0.01845 0.01846 -3.02981 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.010703 0.001800 NO RMS Displacement 0.005246 0.001200 NO Predicted change in Energy=-4.099830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.157562 -0.900793 1.309398 2 7 0 0.203063 -0.291031 0.579643 3 7 0 1.468195 0.291034 0.901619 4 1 0 1.436092 0.900792 1.714988 5 1 0 -0.457148 0.440378 0.356715 6 1 0 2.154649 -0.440379 1.021423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017056 0.000000 3 N 2.056653 1.429344 0.000000 4 H 2.439251 2.056650 1.017056 0.000000 5 H 1.672154 1.010216 2.006532 2.375130 0.000000 6 H 2.375128 2.006529 1.010216 1.672152 2.835322 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.8110459 24.8780123 23.6672116 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5352603223 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.23D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.001003 0.000294 0.003943 Rot= 1.000000 -0.000019 -0.000000 0.000076 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908942921 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003476893 0.005807550 0.003131956 2 7 0.004898028 -0.009071462 -0.002767297 3 7 -0.002979277 0.009071495 -0.004771877 4 1 0.001556587 -0.005807642 0.004413179 5 1 -0.000006579 -0.000005353 -0.000004895 6 1 0.000008135 0.000005412 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.009071495 RMS 0.004340587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008150550 RMS 0.002672978 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 298 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.03D-06 DEPred=-4.10D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 8.4853D-01 7.1788D-02 Trust test= 9.82D-01 RLast= 2.39D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45327 R2 0.00381 0.28326 R3 0.00258 0.00386 0.44332 R4 0.00774 0.00381 0.00258 0.45326 R5 0.00258 0.00386 -0.00221 0.00257 0.44332 A1 -0.00777 0.04052 -0.00145 -0.00778 -0.00145 A2 0.00410 -0.02399 0.01254 0.00411 0.01255 A3 0.00786 0.05563 0.00770 0.00787 0.00770 A4 -0.00777 0.04052 -0.00145 -0.00778 -0.00145 A5 0.00786 0.05563 0.00770 0.00787 0.00770 A6 0.00411 -0.02399 0.01255 0.00411 0.01255 D1 -0.01139 -0.04377 -0.00182 -0.01138 -0.00181 D2 -0.00079 -0.00515 0.00045 -0.00079 0.00045 D3 -0.00079 -0.00515 0.00045 -0.00079 0.00045 D4 0.00981 0.03347 0.00272 0.00981 0.00272 A1 A2 A3 A4 A5 A1 0.16199 A2 -0.01910 0.12583 A3 -0.01780 -0.04112 0.16544 A4 0.00199 -0.01910 -0.01780 0.16199 A5 -0.01780 -0.04113 0.00544 -0.01780 0.16545 A6 -0.01909 -0.03417 -0.04113 -0.01909 -0.04113 D1 0.00764 -0.01088 -0.00581 0.00764 -0.00581 D2 0.00231 -0.00474 0.00141 0.00231 0.00141 D3 0.00232 -0.00474 0.00140 0.00232 0.00140 D4 -0.00302 0.00140 0.00862 -0.00302 0.00862 A6 D1 D2 D3 D4 A6 0.12582 D1 -0.01088 0.02090 D2 -0.00474 0.00174 0.00310 D3 -0.00474 0.00174 0.00080 0.00310 D4 0.00140 -0.01512 -0.00013 -0.00013 0.01716 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01031 0.04335 0.13454 0.16000 0.16000 Eigenvalues --- 0.19968 0.35281 0.44040 0.44553 0.44553 Eigenvalues --- 0.465511000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.03094202D-02 Quartic linear search produced a step of 0.00977. Iteration 1 RMS(Cart)= 0.00009255 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92196 -0.00000 0.00000 -0.00001 -0.00001 1.92195 R2 2.70107 -0.00000 -0.00001 -0.00009 -0.00010 2.70097 R3 1.90903 0.00000 0.00000 -0.00000 0.00000 1.90903 R4 1.92196 -0.00000 0.00000 -0.00001 -0.00001 1.92195 R5 1.90903 0.00000 0.00000 -0.00000 0.00000 1.90903 A1 1.97834 -0.00124 0.00003 0.00007 0.00010 1.97844 A2 1.93979 -0.00225 0.00004 -0.00005 -0.00001 1.93978 A3 1.91062 -0.00131 0.00002 0.00007 0.00009 1.91072 A4 1.97834 -0.00124 0.00003 0.00007 0.00010 1.97844 A5 1.91062 -0.00131 0.00002 0.00007 0.00009 1.91072 A6 1.93979 -0.00225 0.00004 -0.00005 -0.00001 1.93978 D1 -1.09956 0.00815 -0.00000 0.00000 0.00000 -1.09956 D2 1.07690 0.00329 0.00009 0.00004 0.00013 1.07703 D3 1.07691 0.00329 0.00009 0.00004 0.00013 1.07704 D4 -3.02981 -0.00157 0.00018 0.00007 0.00025 -3.02956 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000151 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-2.280265D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4293 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0102 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0102 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.3507 -DE/DX = -0.0012 ! ! A2 A(1,2,5) 111.1419 -DE/DX = -0.0023 ! ! A3 A(3,2,5) 109.4707 -DE/DX = -0.0013 ! ! A4 A(2,3,4) 113.3505 -DE/DX = -0.0012 ! ! A5 A(2,3,6) 109.4705 -DE/DX = -0.0013 ! ! A6 A(4,3,6) 111.1418 -DE/DX = -0.0023 ! ! D1 D(1,2,3,4) -63.0001 -DE/DX = 0.0082 ! ! D2 D(1,2,3,6) 61.702 -DE/DX = 0.0033 ! ! D3 D(5,2,3,4) 61.7025 -DE/DX = 0.0033 ! ! D4 D(5,2,3,6) -173.5954 -DE/DX = -0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00291901 RMS(Int)= 0.00278140 Iteration 2 RMS(Cart)= 0.00001353 RMS(Int)= 0.00278137 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00278137 Iteration 1 RMS(Cart)= 0.00111064 RMS(Int)= 0.00106155 Iteration 2 RMS(Cart)= 0.00042385 RMS(Int)= 0.00118033 Iteration 3 RMS(Cart)= 0.00016199 RMS(Int)= 0.00127886 Iteration 4 RMS(Cart)= 0.00006194 RMS(Int)= 0.00132237 Iteration 5 RMS(Cart)= 0.00002369 RMS(Int)= 0.00133977 Iteration 6 RMS(Cart)= 0.00000906 RMS(Int)= 0.00134652 Iteration 7 RMS(Cart)= 0.00000347 RMS(Int)= 0.00134912 Iteration 8 RMS(Cart)= 0.00000133 RMS(Int)= 0.00135012 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00135050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.156607 -0.895888 1.312669 2 7 0 0.204299 -0.292578 0.577710 3 7 0 1.468034 0.292580 0.899332 4 1 0 1.433689 0.895887 1.717404 5 1 0 -0.456051 0.439142 0.356213 6 1 0 2.153925 -0.439142 1.020458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017055 0.000000 3 N 2.054936 1.429292 0.000000 4 H 2.429673 2.054933 1.017055 0.000000 5 H 1.669365 1.010216 2.004635 2.373305 0.000000 6 H 2.373302 2.004632 1.010216 1.669364 2.832769 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6181193 24.8860791 23.7025493 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5448579424 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000677 -0.001942 -0.002658 Rot= 1.000000 0.000128 0.000000 -0.000502 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909165642 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003443268 0.005408678 0.003018851 2 7 0.004335393 -0.008884179 -0.002569645 3 7 -0.002579514 0.008884384 -0.004329196 4 1 0.001581048 -0.005408938 0.004297693 5 1 -0.000132460 0.000118993 -0.000256139 6 1 0.000238800 -0.000118938 -0.000161563 ------------------------------------------------------------------- Cartesian Forces: Max 0.008884384 RMS 0.004145278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007633783 RMS 0.002518572 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 299 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45327 R2 0.00381 0.28326 R3 0.00258 0.00386 0.44332 R4 0.00774 0.00381 0.00258 0.45326 R5 0.00258 0.00386 -0.00221 0.00257 0.44332 A1 -0.00777 0.04052 -0.00145 -0.00778 -0.00145 A2 0.00410 -0.02399 0.01254 0.00411 0.01255 A3 0.00786 0.05563 0.00770 0.00787 0.00770 A4 -0.00777 0.04052 -0.00145 -0.00778 -0.00145 A5 0.00786 0.05563 0.00770 0.00787 0.00770 A6 0.00411 -0.02399 0.01255 0.00411 0.01255 D1 -0.01139 -0.04377 -0.00182 -0.01138 -0.00181 D2 -0.00079 -0.00515 0.00045 -0.00079 0.00045 D3 -0.00079 -0.00515 0.00045 -0.00079 0.00045 D4 0.00981 0.03347 0.00272 0.00981 0.00272 A1 A2 A3 A4 A5 A1 0.16199 A2 -0.01910 0.12583 A3 -0.01780 -0.04112 0.16544 A4 0.00199 -0.01910 -0.01780 0.16199 A5 -0.01780 -0.04113 0.00544 -0.01780 0.16545 A6 -0.01909 -0.03417 -0.04113 -0.01909 -0.04113 D1 0.00764 -0.01088 -0.00581 0.00764 -0.00581 D2 0.00231 -0.00474 0.00141 0.00231 0.00141 D3 0.00232 -0.00474 0.00140 0.00232 0.00140 D4 -0.00302 0.00140 0.00862 -0.00302 0.00862 A6 D1 D2 D3 D4 A6 0.12582 D1 -0.01088 0.02090 D2 -0.00474 0.00174 0.00310 D3 -0.00474 0.00174 0.00080 0.00310 D4 0.00140 -0.01512 -0.00013 -0.00013 0.01716 ITU= 0 Eigenvalues --- 0.01032 0.04410 0.13445 0.16000 0.16000 Eigenvalues --- 0.19969 0.35293 0.44040 0.44553 0.44553 Eigenvalues --- 0.465511000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.72491341D-06 EMin= 1.03177744D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00514734 RMS(Int)= 0.00002914 Iteration 2 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000972 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000972 Iteration 1 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92195 0.00020 0.00000 0.00001 0.00001 1.92197 R2 2.70097 0.00066 0.00000 -0.00048 -0.00048 2.70049 R3 1.90903 0.00023 0.00000 0.00010 0.00010 1.90913 R4 1.92195 0.00019 0.00000 0.00001 0.00001 1.92197 R5 1.90903 0.00023 0.00000 0.00010 0.00010 1.90913 A1 1.97577 -0.00103 0.00000 0.00272 0.00270 1.97848 A2 1.93494 -0.00216 0.00000 0.00410 0.00408 1.93902 A3 1.90790 -0.00115 0.00000 0.00234 0.00232 1.91022 A4 1.97577 -0.00103 0.00000 0.00272 0.00270 1.97847 A5 1.90790 -0.00115 0.00000 0.00234 0.00232 1.91022 A6 1.93494 -0.00216 0.00000 0.00410 0.00408 1.93901 D1 -1.08211 0.00763 0.00000 0.00000 -0.00000 -1.08211 D2 1.08409 0.00322 0.00000 0.00904 0.00904 1.09313 D3 1.08409 0.00322 0.00000 0.00904 0.00904 1.09313 D4 -3.03290 -0.00119 0.00000 0.01807 0.01808 -3.01482 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.010464 0.001800 NO RMS Displacement 0.005144 0.001200 NO Predicted change in Energy=-4.023886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.159832 -0.896050 1.314154 2 7 0 0.203524 -0.292277 0.580776 3 7 0 1.467249 0.292280 0.902395 4 1 0 1.435813 0.896048 1.720250 5 1 0 -0.455928 0.437666 0.350676 6 1 0 2.156464 -0.437666 1.015535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017061 0.000000 3 N 2.056469 1.429037 0.000000 4 H 2.433642 2.056467 1.017060 0.000000 5 H 1.671754 1.010267 2.006026 2.380027 0.000000 6 H 2.380025 2.006023 1.010267 1.671753 2.834226 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.8309365 24.8673421 23.6928018 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5398233304 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.24D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000983 0.000310 0.003861 Rot= 1.000000 -0.000020 -0.000000 0.000080 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909169592 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003393317 0.005675339 0.002988758 2 7 0.004789721 -0.008867520 -0.002630793 3 7 -0.002949403 0.008867573 -0.004600190 4 1 0.001551623 -0.005675468 0.004247495 5 1 -0.000006107 -0.000004919 -0.000004386 6 1 0.000007484 0.000004995 -0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.008867573 RMS 0.004231539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007927203 RMS 0.002600183 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 299 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-06 DEPred=-4.02D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 8.4853D-01 7.0322D-02 Trust test= 9.82D-01 RLast= 2.34D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45329 R2 0.00378 0.28285 R3 0.00253 0.00359 0.44318 R4 0.00776 0.00378 0.00253 0.45328 R5 0.00253 0.00359 -0.00234 0.00253 0.44318 A1 -0.00776 0.04046 -0.00151 -0.00777 -0.00151 A2 0.00414 -0.02390 0.01257 0.00414 0.01257 A3 0.00781 0.05541 0.00760 0.00782 0.00760 A4 -0.00777 0.04046 -0.00151 -0.00777 -0.00151 A5 0.00781 0.05540 0.00760 0.00782 0.00760 A6 0.00414 -0.02390 0.01257 0.00414 0.01258 D1 -0.01128 -0.04329 -0.00159 -0.01128 -0.00159 D2 -0.00072 -0.00494 0.00052 -0.00072 0.00052 D3 -0.00072 -0.00494 0.00052 -0.00072 0.00052 D4 0.00984 0.03341 0.00263 0.00983 0.00263 A1 A2 A3 A4 A5 A1 0.16199 A2 -0.01907 0.12584 A3 -0.01785 -0.04111 0.16537 A4 0.00199 -0.01908 -0.01785 0.16199 A5 -0.01785 -0.04112 0.00537 -0.01785 0.16538 A6 -0.01906 -0.03416 -0.04112 -0.01907 -0.04112 D1 0.00774 -0.01091 -0.00565 0.00774 -0.00565 D2 0.00236 -0.00473 0.00144 0.00236 0.00144 D3 0.00237 -0.00473 0.00144 0.00237 0.00144 D4 -0.00301 0.00145 0.00853 -0.00301 0.00853 A6 D1 D2 D3 D4 A6 0.12583 D1 -0.01091 0.02055 D2 -0.00473 0.00165 0.00311 D3 -0.00473 0.00165 0.00081 0.00312 D4 0.00145 -0.01495 -0.00002 -0.00002 0.01720 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01047 0.04341 0.13457 0.16000 0.16000 Eigenvalues --- 0.19979 0.35223 0.44019 0.44553 0.44553 Eigenvalues --- 0.465441000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.04700098D-02 Quartic linear search produced a step of 0.00806. Iteration 1 RMS(Cart)= 0.00007938 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92197 -0.00000 0.00000 -0.00001 -0.00001 1.92196 R2 2.70049 -0.00000 -0.00000 -0.00008 -0.00009 2.70040 R3 1.90913 0.00000 0.00000 0.00000 0.00000 1.90913 R4 1.92197 -0.00000 0.00000 -0.00001 -0.00001 1.92196 R5 1.90913 0.00000 0.00000 0.00000 0.00000 1.90913 A1 1.97848 -0.00120 0.00002 0.00007 0.00009 1.97857 A2 1.93902 -0.00219 0.00003 -0.00005 -0.00002 1.93900 A3 1.91022 -0.00127 0.00002 0.00006 0.00008 1.91030 A4 1.97847 -0.00120 0.00002 0.00007 0.00009 1.97856 A5 1.91022 -0.00127 0.00002 0.00006 0.00008 1.91030 A6 1.93901 -0.00219 0.00003 -0.00005 -0.00002 1.93899 D1 -1.08211 0.00793 -0.00000 0.00000 0.00000 -1.08210 D2 1.09313 0.00320 0.00007 0.00003 0.00010 1.09323 D3 1.09313 0.00320 0.00007 0.00003 0.00010 1.09324 D4 -3.01482 -0.00152 0.00015 0.00006 0.00021 -3.01461 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000135 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-2.074217D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.429 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0103 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0103 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.3584 -DE/DX = -0.0012 ! ! A2 A(1,2,5) 111.0974 -DE/DX = -0.0022 ! ! A3 A(3,2,5) 109.4477 -DE/DX = -0.0013 ! ! A4 A(2,3,4) 113.3582 -DE/DX = -0.0012 ! ! A5 A(2,3,6) 109.4475 -DE/DX = -0.0013 ! ! A6 A(4,3,6) 111.0973 -DE/DX = -0.0022 ! ! D1 D(1,2,3,4) -62.0001 -DE/DX = 0.0079 ! ! D2 D(1,2,3,6) 62.6315 -DE/DX = 0.0032 ! ! D3 D(5,2,3,4) 62.632 -DE/DX = 0.0032 ! ! D4 D(5,2,3,6) -172.7363 -DE/DX = -0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00291347 RMS(Int)= 0.00278220 Iteration 2 RMS(Cart)= 0.00001357 RMS(Int)= 0.00278217 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00278217 Iteration 1 RMS(Cart)= 0.00110916 RMS(Int)= 0.00106248 Iteration 2 RMS(Cart)= 0.00042352 RMS(Int)= 0.00118139 Iteration 3 RMS(Cart)= 0.00016196 RMS(Int)= 0.00128008 Iteration 4 RMS(Cart)= 0.00006197 RMS(Int)= 0.00132370 Iteration 5 RMS(Cart)= 0.00002371 RMS(Int)= 0.00134114 Iteration 6 RMS(Cart)= 0.00000908 RMS(Int)= 0.00134792 Iteration 7 RMS(Cart)= 0.00000347 RMS(Int)= 0.00135053 Iteration 8 RMS(Cart)= 0.00000133 RMS(Int)= 0.00135154 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00135192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.158881 -0.891130 1.317383 2 7 0 0.204763 -0.293841 0.578859 3 7 0 1.467077 0.293843 0.900118 4 1 0 1.433433 0.891128 1.722632 5 1 0 -0.454844 0.436415 0.350197 6 1 0 2.155741 -0.436415 1.014597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017059 0.000000 3 N 2.054753 1.428991 0.000000 4 H 2.424074 2.054750 1.017059 0.000000 5 H 1.668957 1.010268 2.004126 2.378220 0.000000 6 H 2.378218 2.004124 1.010268 1.668956 2.831681 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6374907 24.8754047 23.7279473 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5493355930 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000673 -0.001966 -0.002642 Rot= 1.000000 0.000129 0.000000 -0.000508 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909386073 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003358267 0.005275306 0.002878861 2 7 0.004218634 -0.008676530 -0.002436827 3 7 -0.002540463 0.008676715 -0.004156701 4 1 0.001573308 -0.005275567 0.004134138 5 1 -0.000131924 0.000117067 -0.000256925 6 1 0.000238711 -0.000116991 -0.000162547 ------------------------------------------------------------------- Cartesian Forces: Max 0.008676715 RMS 0.004034721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007410041 RMS 0.002445886 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 300 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45329 R2 0.00378 0.28285 R3 0.00253 0.00359 0.44318 R4 0.00776 0.00378 0.00253 0.45328 R5 0.00253 0.00359 -0.00234 0.00253 0.44318 A1 -0.00776 0.04046 -0.00151 -0.00777 -0.00151 A2 0.00414 -0.02390 0.01257 0.00414 0.01257 A3 0.00781 0.05541 0.00760 0.00782 0.00760 A4 -0.00777 0.04046 -0.00151 -0.00777 -0.00151 A5 0.00781 0.05540 0.00760 0.00782 0.00760 A6 0.00414 -0.02390 0.01257 0.00414 0.01258 D1 -0.01128 -0.04329 -0.00159 -0.01128 -0.00159 D2 -0.00072 -0.00494 0.00052 -0.00072 0.00052 D3 -0.00072 -0.00494 0.00052 -0.00072 0.00052 D4 0.00984 0.03341 0.00263 0.00983 0.00263 A1 A2 A3 A4 A5 A1 0.16199 A2 -0.01907 0.12584 A3 -0.01785 -0.04111 0.16537 A4 0.00199 -0.01908 -0.01785 0.16199 A5 -0.01785 -0.04112 0.00537 -0.01785 0.16538 A6 -0.01906 -0.03416 -0.04112 -0.01907 -0.04112 D1 0.00774 -0.01091 -0.00565 0.00774 -0.00565 D2 0.00236 -0.00473 0.00144 0.00236 0.00144 D3 0.00237 -0.00473 0.00144 0.00237 0.00144 D4 -0.00301 0.00145 0.00853 -0.00301 0.00853 A6 D1 D2 D3 D4 A6 0.12583 D1 -0.01091 0.02055 D2 -0.00473 0.00165 0.00311 D3 -0.00473 0.00165 0.00081 0.00312 D4 0.00145 -0.01495 -0.00002 -0.00002 0.01720 ITU= 0 Eigenvalues --- 0.01048 0.04417 0.13448 0.16000 0.16000 Eigenvalues --- 0.19980 0.35235 0.44019 0.44553 0.44553 Eigenvalues --- 0.465441000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.58252385D-06 EMin= 1.04782429D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00503649 RMS(Int)= 0.00002779 Iteration 2 RMS(Cart)= 0.00002321 RMS(Int)= 0.00000927 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000927 Iteration 1 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92196 0.00019 0.00000 0.00001 0.00001 1.92198 R2 2.70040 0.00067 0.00000 -0.00040 -0.00040 2.70000 R3 1.90913 0.00023 0.00000 0.00011 0.00011 1.90924 R4 1.92196 0.00019 0.00000 0.00001 0.00001 1.92197 R5 1.90913 0.00023 0.00000 0.00011 0.00011 1.90924 A1 1.97590 -0.00100 0.00000 0.00265 0.00264 1.97854 A2 1.93415 -0.00210 0.00000 0.00401 0.00399 1.93814 A3 1.90748 -0.00111 0.00000 0.00229 0.00227 1.90976 A4 1.97589 -0.00100 0.00000 0.00265 0.00264 1.97854 A5 1.90748 -0.00111 0.00000 0.00229 0.00228 1.90976 A6 1.93415 -0.00210 0.00000 0.00401 0.00399 1.93814 D1 -1.06465 0.00741 0.00000 0.00000 -0.00000 -1.06465 D2 1.10029 0.00313 0.00000 0.00883 0.00884 1.10912 D3 1.10029 0.00313 0.00000 0.00883 0.00884 1.10913 D4 -3.01795 -0.00115 0.00000 0.01766 0.01767 -3.00028 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.010208 0.001800 NO RMS Displacement 0.005034 0.001200 NO Predicted change in Energy=-3.941663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.162063 -0.891285 1.318822 2 7 0 0.203982 -0.293538 0.581847 3 7 0 1.466334 0.293540 0.903117 4 1 0 1.435540 0.891283 1.725416 5 1 0 -0.454711 0.434943 0.344796 6 1 0 2.158207 -0.434943 1.009788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017066 0.000000 3 N 2.056282 1.428778 0.000000 4 H 2.428005 2.056280 1.017065 0.000000 5 H 1.671303 1.010324 2.005525 2.384829 0.000000 6 H 2.384827 2.005523 1.010324 1.671301 2.833065 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.8442828 24.8557858 23.7176078 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5437683216 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.25D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000960 0.000324 0.003771 Rot= 1.000000 -0.000021 0.000000 0.000084 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909389942 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003306400 0.005537064 0.002846365 2 7 0.004677231 -0.008652491 -0.002495269 3 7 -0.002915385 0.008652559 -0.004427371 4 1 0.001543343 -0.005537218 0.004080905 5 1 -0.000005682 -0.000004547 -0.000003922 6 1 0.000006893 0.000004633 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.008652559 RMS 0.004118563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007697674 RMS 0.002525448 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 300 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.87D-06 DEPred=-3.94D-06 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 8.4853D-01 6.8723D-02 Trust test= 9.81D-01 RLast= 2.29D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45330 R2 0.00377 0.28257 R3 0.00248 0.00334 0.44304 R4 0.00778 0.00377 0.00248 0.45330 R5 0.00248 0.00334 -0.00248 0.00248 0.44304 A1 -0.00775 0.04044 -0.00156 -0.00776 -0.00156 A2 0.00416 -0.02382 0.01259 0.00417 0.01259 A3 0.00777 0.05522 0.00751 0.00778 0.00751 A4 -0.00775 0.04044 -0.00155 -0.00776 -0.00156 A5 0.00777 0.05521 0.00751 0.00777 0.00751 A6 0.00417 -0.02382 0.01259 0.00417 0.01260 D1 -0.01119 -0.04285 -0.00137 -0.01118 -0.00137 D2 -0.00066 -0.00473 0.00059 -0.00066 0.00059 D3 -0.00066 -0.00473 0.00059 -0.00066 0.00059 D4 0.00987 0.03339 0.00255 0.00986 0.00255 A1 A2 A3 A4 A5 A1 0.16200 A2 -0.01905 0.12585 A3 -0.01789 -0.04110 0.16531 A4 0.00199 -0.01905 -0.01789 0.16199 A5 -0.01789 -0.04111 0.00531 -0.01790 0.16532 A6 -0.01904 -0.03415 -0.04111 -0.01904 -0.04112 D1 0.00784 -0.01093 -0.00551 0.00784 -0.00551 D2 0.00242 -0.00471 0.00148 0.00242 0.00148 D3 0.00243 -0.00472 0.00147 0.00243 0.00147 D4 -0.00299 0.00150 0.00846 -0.00299 0.00846 A6 D1 D2 D3 D4 A6 0.12584 D1 -0.01093 0.02022 D2 -0.00471 0.00157 0.00313 D3 -0.00471 0.00157 0.00083 0.00313 D4 0.00150 -0.01478 0.00008 0.00008 0.01725 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01063 0.04350 0.13460 0.16000 0.16000 Eigenvalues --- 0.19991 0.35180 0.43998 0.44553 0.44553 Eigenvalues --- 0.465381000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06330326D-02 Quartic linear search produced a step of 0.00655. Iteration 1 RMS(Cart)= 0.00007020 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92198 -0.00000 0.00000 -0.00001 -0.00001 1.92197 R2 2.70000 -0.00000 -0.00000 -0.00008 -0.00008 2.69992 R3 1.90924 0.00000 0.00000 0.00000 0.00000 1.90924 R4 1.92197 -0.00000 0.00000 -0.00001 -0.00001 1.92197 R5 1.90924 0.00000 0.00000 0.00000 0.00000 1.90924 A1 1.97854 -0.00117 0.00002 0.00006 0.00008 1.97862 A2 1.93814 -0.00213 0.00003 -0.00005 -0.00002 1.93812 A3 1.90976 -0.00124 0.00001 0.00006 0.00008 1.90983 A4 1.97854 -0.00117 0.00002 0.00006 0.00008 1.97862 A5 1.90976 -0.00124 0.00001 0.00006 0.00008 1.90983 A6 1.93814 -0.00213 0.00003 -0.00005 -0.00002 1.93811 D1 -1.06465 0.00770 -0.00000 0.00000 0.00000 -1.06465 D2 1.10912 0.00311 0.00006 0.00003 0.00009 1.10921 D3 1.10913 0.00311 0.00006 0.00003 0.00009 1.10922 D4 -3.00028 -0.00148 0.00012 0.00006 0.00018 -3.00010 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-1.903654D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0103 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0103 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.362 -DE/DX = -0.0012 ! ! A2 A(1,2,5) 111.0472 -DE/DX = -0.0021 ! ! A3 A(3,2,5) 109.4211 -DE/DX = -0.0012 ! ! A4 A(2,3,4) 113.3618 -DE/DX = -0.0012 ! ! A5 A(2,3,6) 109.4209 -DE/DX = -0.0012 ! ! A6 A(4,3,6) 111.0471 -DE/DX = -0.0021 ! ! D1 D(1,2,3,4) -61.0001 -DE/DX = 0.0077 ! ! D2 D(1,2,3,6) 63.548 -DE/DX = 0.0031 ! ! D3 D(5,2,3,4) 63.5485 -DE/DX = 0.0031 ! ! D4 D(5,2,3,6) -171.9034 -DE/DX = -0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00290779 RMS(Int)= 0.00278319 Iteration 2 RMS(Cart)= 0.00001362 RMS(Int)= 0.00278316 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00278316 Iteration 1 RMS(Cart)= 0.00110777 RMS(Int)= 0.00106363 Iteration 2 RMS(Cart)= 0.00042330 RMS(Int)= 0.00118269 Iteration 3 RMS(Cart)= 0.00016199 RMS(Int)= 0.00128160 Iteration 4 RMS(Cart)= 0.00006202 RMS(Int)= 0.00132534 Iteration 5 RMS(Cart)= 0.00002375 RMS(Int)= 0.00134285 Iteration 6 RMS(Cart)= 0.00000910 RMS(Int)= 0.00134966 Iteration 7 RMS(Cart)= 0.00000348 RMS(Int)= 0.00135229 Iteration 8 RMS(Cart)= 0.00000133 RMS(Int)= 0.00135329 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00135368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.161117 -0.886349 1.322011 2 7 0 0.205227 -0.295117 0.579948 3 7 0 1.466148 0.295119 0.900854 4 1 0 1.433185 0.886347 1.727765 5 1 0 -0.453640 0.433676 0.344335 6 1 0 2.157486 -0.433676 1.008872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017065 0.000000 3 N 2.054564 1.428734 0.000000 4 H 2.418447 2.054561 1.017064 0.000000 5 H 1.668498 1.010325 2.003621 2.383043 0.000000 6 H 2.383042 2.003619 1.010325 1.668497 2.830527 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6507847 24.8639553 23.7526655 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5532668043 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.22D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000668 -0.001988 -0.002621 Rot= 1.000000 0.000131 0.000000 -0.000514 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909600025 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003270142 0.005135778 0.002739842 2 7 0.004096072 -0.008458914 -0.002305379 3 7 -0.002495658 0.008459068 -0.003982647 4 1 0.001562365 -0.005136023 0.003969930 5 1 -0.000131364 0.000115123 -0.000257979 6 1 0.000238728 -0.000115032 -0.000163767 ------------------------------------------------------------------- Cartesian Forces: Max 0.008459068 RMS 0.003920334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007180151 RMS 0.002371308 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 301 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45330 R2 0.00377 0.28257 R3 0.00248 0.00334 0.44304 R4 0.00778 0.00377 0.00248 0.45330 R5 0.00248 0.00334 -0.00248 0.00248 0.44304 A1 -0.00775 0.04044 -0.00156 -0.00776 -0.00156 A2 0.00416 -0.02382 0.01259 0.00417 0.01259 A3 0.00777 0.05522 0.00751 0.00778 0.00751 A4 -0.00775 0.04044 -0.00155 -0.00776 -0.00156 A5 0.00777 0.05521 0.00751 0.00777 0.00751 A6 0.00417 -0.02382 0.01259 0.00417 0.01260 D1 -0.01119 -0.04285 -0.00137 -0.01118 -0.00137 D2 -0.00066 -0.00473 0.00059 -0.00066 0.00059 D3 -0.00066 -0.00473 0.00059 -0.00066 0.00059 D4 0.00987 0.03339 0.00255 0.00986 0.00255 A1 A2 A3 A4 A5 A1 0.16200 A2 -0.01905 0.12585 A3 -0.01789 -0.04110 0.16531 A4 0.00199 -0.01905 -0.01789 0.16199 A5 -0.01789 -0.04111 0.00531 -0.01790 0.16532 A6 -0.01904 -0.03415 -0.04111 -0.01904 -0.04112 D1 0.00784 -0.01093 -0.00551 0.00784 -0.00551 D2 0.00242 -0.00471 0.00148 0.00242 0.00148 D3 0.00243 -0.00472 0.00147 0.00243 0.00147 D4 -0.00299 0.00150 0.00846 -0.00299 0.00846 A6 D1 D2 D3 D4 A6 0.12584 D1 -0.01093 0.02022 D2 -0.00471 0.00157 0.00313 D3 -0.00471 0.00157 0.00083 0.00313 D4 0.00150 -0.01478 0.00008 0.00008 0.01725 ITU= 0 Eigenvalues --- 0.01064 0.04426 0.13452 0.16000 0.16000 Eigenvalues --- 0.19991 0.35191 0.43998 0.44553 0.44553 Eigenvalues --- 0.465381000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.46270981D-06 EMin= 1.06411349D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00493428 RMS(Int)= 0.00002657 Iteration 2 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000887 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000887 Iteration 1 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92197 0.00019 0.00000 0.00001 0.00001 1.92199 R2 2.69992 0.00067 0.00000 -0.00033 -0.00033 2.69959 R3 1.90924 0.00023 0.00000 0.00012 0.00012 1.90935 R4 1.92197 0.00019 0.00000 0.00001 0.00001 1.92199 R5 1.90924 0.00023 0.00000 0.00012 0.00012 1.90935 A1 1.97595 -0.00096 0.00000 0.00259 0.00258 1.97854 A2 1.93326 -0.00204 0.00000 0.00393 0.00391 1.93718 A3 1.90701 -0.00108 0.00000 0.00224 0.00223 1.90924 A4 1.97595 -0.00096 0.00000 0.00259 0.00258 1.97853 A5 1.90701 -0.00108 0.00000 0.00224 0.00223 1.90924 A6 1.93326 -0.00204 0.00000 0.00393 0.00391 1.93717 D1 -1.04720 0.00718 0.00000 0.00000 -0.00000 -1.04720 D2 1.11627 0.00304 0.00000 0.00864 0.00865 1.12492 D3 1.11628 0.00304 0.00000 0.00864 0.00864 1.12492 D4 -3.00344 -0.00110 0.00000 0.01728 0.01729 -2.98615 Item Value Threshold Converged? Maximum Force 0.000673 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.009971 0.001800 NO RMS Displacement 0.004932 0.001200 NO Predicted change in Energy=-3.871621D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.164259 -0.886499 1.323407 2 7 0 0.204440 -0.294811 0.582866 3 7 0 1.465444 0.294813 0.903792 4 1 0 1.435277 0.886497 1.730492 5 1 0 -0.453497 0.432209 0.339059 6 1 0 2.159884 -0.432209 1.004170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017071 0.000000 3 N 2.056090 1.428560 0.000000 4 H 2.422343 2.056087 1.017071 0.000000 5 H 1.670805 1.010387 2.005028 2.389546 0.000000 6 H 2.389546 2.005027 1.010387 1.670803 2.831846 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.8519702 24.8435145 23.7417664 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5472017110 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.26D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000939 0.000338 0.003689 Rot= 1.000000 -0.000022 0.000000 0.000087 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909603824 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003216680 0.005393121 0.002705237 2 7 0.004559104 -0.008428478 -0.002361693 3 7 -0.002875481 0.008428554 -0.004253577 4 1 0.001531999 -0.005393288 0.003914072 5 1 -0.000005270 -0.000004178 -0.000003492 6 1 0.000006327 0.000004270 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.008428554 RMS 0.004002151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007462782 RMS 0.002449019 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 301 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.80D-06 DEPred=-3.87D-06 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 8.4853D-01 6.7250D-02 Trust test= 9.81D-01 RLast= 2.24D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45332 R2 0.00374 0.28223 R3 0.00243 0.00307 0.44290 R4 0.00779 0.00375 0.00243 0.45332 R5 0.00243 0.00307 -0.00262 0.00243 0.44290 A1 -0.00774 0.04041 -0.00160 -0.00775 -0.00160 A2 0.00419 -0.02374 0.01261 0.00419 0.01261 A3 0.00774 0.05507 0.00743 0.00774 0.00743 A4 -0.00774 0.04041 -0.00160 -0.00775 -0.00160 A5 0.00774 0.05505 0.00742 0.00774 0.00743 A6 0.00419 -0.02374 0.01261 0.00419 0.01262 D1 -0.01109 -0.04242 -0.00117 -0.01109 -0.00116 D2 -0.00060 -0.00453 0.00065 -0.00060 0.00065 D3 -0.00060 -0.00453 0.00065 -0.00060 0.00065 D4 0.00990 0.03337 0.00247 0.00989 0.00247 A1 A2 A3 A4 A5 A1 0.16201 A2 -0.01902 0.12586 A3 -0.01792 -0.04109 0.16527 A4 0.00200 -0.01903 -0.01792 0.16200 A5 -0.01792 -0.04110 0.00527 -0.01792 0.16527 A6 -0.01902 -0.03414 -0.04110 -0.01902 -0.04111 D1 0.00792 -0.01095 -0.00540 0.00792 -0.00539 D2 0.00247 -0.00470 0.00151 0.00247 0.00151 D3 0.00248 -0.00470 0.00151 0.00248 0.00151 D4 -0.00296 0.00154 0.00841 -0.00296 0.00841 A6 D1 D2 D3 D4 A6 0.12585 D1 -0.01095 0.01992 D2 -0.00470 0.00149 0.00314 D3 -0.00470 0.00149 0.00084 0.00314 D4 0.00154 -0.01463 0.00019 0.00019 0.01731 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01080 0.04360 0.13462 0.16000 0.16000 Eigenvalues --- 0.20000 0.35137 0.43977 0.44553 0.44553 Eigenvalues --- 0.465321000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.08045950D-02 Quartic linear search produced a step of 0.00516. Iteration 1 RMS(Cart)= 0.00006058 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92199 -0.00000 0.00000 -0.00001 -0.00001 1.92198 R2 2.69959 -0.00000 -0.00000 -0.00007 -0.00007 2.69951 R3 1.90935 0.00000 0.00000 0.00000 0.00000 1.90936 R4 1.92199 -0.00000 0.00000 -0.00001 -0.00001 1.92198 R5 1.90935 0.00000 0.00000 0.00000 0.00000 1.90936 A1 1.97854 -0.00113 0.00001 0.00006 0.00007 1.97861 A2 1.93718 -0.00207 0.00002 -0.00005 -0.00003 1.93715 A3 1.90924 -0.00120 0.00001 0.00006 0.00007 1.90931 A4 1.97853 -0.00113 0.00001 0.00006 0.00007 1.97861 A5 1.90924 -0.00120 0.00001 0.00006 0.00007 1.90931 A6 1.93717 -0.00207 0.00002 -0.00005 -0.00003 1.93715 D1 -1.04720 0.00746 -0.00000 0.00000 0.00000 -1.04720 D2 1.12492 0.00302 0.00004 0.00003 0.00007 1.12499 D3 1.12492 0.00302 0.00004 0.00003 0.00007 1.12499 D4 -2.98615 -0.00143 0.00009 0.00005 0.00014 -2.98601 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.738472D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4286 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0104 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0104 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.3618 -DE/DX = -0.0011 ! ! A2 A(1,2,5) 110.992 -DE/DX = -0.0021 ! ! A3 A(3,2,5) 109.3915 -DE/DX = -0.0012 ! ! A4 A(2,3,4) 113.3616 -DE/DX = -0.0011 ! ! A5 A(2,3,6) 109.3914 -DE/DX = -0.0012 ! ! A6 A(4,3,6) 110.9918 -DE/DX = -0.0021 ! ! D1 D(1,2,3,4) -60.0001 -DE/DX = 0.0075 ! ! D2 D(1,2,3,6) 64.4529 -DE/DX = 0.003 ! ! D3 D(5,2,3,4) 64.4533 -DE/DX = 0.003 ! ! D4 D(5,2,3,6) -171.0936 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00290197 RMS(Int)= 0.00278437 Iteration 2 RMS(Cart)= 0.00001366 RMS(Int)= 0.00278434 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00278434 Iteration 1 RMS(Cart)= 0.00110648 RMS(Int)= 0.00106498 Iteration 2 RMS(Cart)= 0.00042316 RMS(Int)= 0.00118424 Iteration 3 RMS(Cart)= 0.00016207 RMS(Int)= 0.00128339 Iteration 4 RMS(Cart)= 0.00006211 RMS(Int)= 0.00132728 Iteration 5 RMS(Cart)= 0.00002381 RMS(Int)= 0.00134487 Iteration 6 RMS(Cart)= 0.00000913 RMS(Int)= 0.00135172 Iteration 7 RMS(Cart)= 0.00000350 RMS(Int)= 0.00135436 Iteration 8 RMS(Cart)= 0.00000134 RMS(Int)= 0.00135537 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00135576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.163319 -0.881547 1.326555 2 7 0 0.205689 -0.296406 0.580984 3 7 0 1.465247 0.296408 0.901543 4 1 0 1.432946 0.881545 1.732808 5 1 0 -0.452438 0.430926 0.338619 6 1 0 2.159164 -0.430926 1.003276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017071 0.000000 3 N 2.054371 1.428521 0.000000 4 H 2.412799 2.054368 1.017070 0.000000 5 H 1.667991 1.010388 2.003121 2.387781 0.000000 6 H 2.387780 2.003120 1.010388 1.667990 2.829314 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6583448 24.8517309 23.7766705 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5566491525 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.23D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000663 -0.002012 -0.002602 Rot= 1.000000 0.000132 0.000000 -0.000520 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909807368 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003179073 0.004990652 0.002602151 2 7 0.003968863 -0.008231811 -0.002175402 3 7 -0.002446067 0.008231927 -0.003807679 4 1 0.001548203 -0.004990868 0.003805469 5 1 -0.000130781 0.000113181 -0.000259309 6 1 0.000238854 -0.000113081 -0.000165232 ------------------------------------------------------------------- Cartesian Forces: Max 0.008231927 RMS 0.003802478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006944894 RMS 0.002295063 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 302 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45332 R2 0.00374 0.28223 R3 0.00243 0.00307 0.44290 R4 0.00779 0.00375 0.00243 0.45332 R5 0.00243 0.00307 -0.00262 0.00243 0.44290 A1 -0.00774 0.04041 -0.00160 -0.00775 -0.00160 A2 0.00419 -0.02374 0.01261 0.00419 0.01261 A3 0.00774 0.05507 0.00743 0.00774 0.00743 A4 -0.00774 0.04041 -0.00160 -0.00775 -0.00160 A5 0.00774 0.05505 0.00742 0.00774 0.00743 A6 0.00419 -0.02374 0.01261 0.00419 0.01262 D1 -0.01109 -0.04242 -0.00117 -0.01109 -0.00116 D2 -0.00060 -0.00453 0.00065 -0.00060 0.00065 D3 -0.00060 -0.00453 0.00065 -0.00060 0.00065 D4 0.00990 0.03337 0.00247 0.00989 0.00247 A1 A2 A3 A4 A5 A1 0.16201 A2 -0.01902 0.12586 A3 -0.01792 -0.04109 0.16527 A4 0.00200 -0.01903 -0.01792 0.16200 A5 -0.01792 -0.04110 0.00527 -0.01792 0.16527 A6 -0.01902 -0.03414 -0.04110 -0.01902 -0.04111 D1 0.00792 -0.01095 -0.00540 0.00792 -0.00539 D2 0.00247 -0.00470 0.00151 0.00247 0.00151 D3 0.00248 -0.00470 0.00151 0.00248 0.00151 D4 -0.00296 0.00154 0.00841 -0.00296 0.00841 A6 D1 D2 D3 D4 A6 0.12585 D1 -0.01095 0.01992 D2 -0.00470 0.00149 0.00314 D3 -0.00470 0.00149 0.00084 0.00314 D4 0.00154 -0.01463 0.00019 0.00019 0.01731 ITU= 0 Eigenvalues --- 0.01081 0.04436 0.13453 0.16000 0.16000 Eigenvalues --- 0.20000 0.35148 0.43977 0.44553 0.44553 Eigenvalues --- 0.465321000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.36405116D-06 EMin= 1.08126654D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00484051 RMS(Int)= 0.00002548 Iteration 2 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000851 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000851 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92199 0.00019 0.00000 0.00001 0.00001 1.92200 R2 2.69951 0.00068 0.00000 -0.00026 -0.00026 2.69925 R3 1.90936 0.00023 0.00000 0.00012 0.00012 1.90948 R4 1.92198 0.00019 0.00000 0.00001 0.00001 1.92200 R5 1.90936 0.00023 0.00000 0.00012 0.00012 1.90948 A1 1.97594 -0.00092 0.00000 0.00254 0.00253 1.97847 A2 1.93228 -0.00198 0.00000 0.00386 0.00385 1.93613 A3 1.90648 -0.00104 0.00000 0.00220 0.00219 1.90867 A4 1.97594 -0.00092 0.00000 0.00254 0.00253 1.97847 A5 1.90648 -0.00104 0.00000 0.00220 0.00219 1.90867 A6 1.93228 -0.00198 0.00000 0.00386 0.00385 1.93613 D1 -1.02975 0.00694 0.00000 0.00000 -0.00000 -1.02975 D2 1.13205 0.00295 0.00000 0.00847 0.00847 1.14052 D3 1.13206 0.00295 0.00000 0.00846 0.00847 1.14053 D4 -2.98933 -0.00105 0.00000 0.01693 0.01694 -2.97239 Item Value Threshold Converged? Maximum Force 0.000679 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.009753 0.001800 NO RMS Displacement 0.004838 0.001200 NO Predicted change in Energy=-3.812985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.166423 -0.881692 1.327911 2 7 0 0.204896 -0.296098 0.583836 3 7 0 1.464579 0.296099 0.904427 4 1 0 1.435025 0.881690 1.735483 5 1 0 -0.452287 0.429462 0.333458 6 1 0 2.161499 -0.429461 0.998671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017077 0.000000 3 N 2.055894 1.428382 0.000000 4 H 2.416664 2.055891 1.017077 0.000000 5 H 1.670263 1.010453 2.004537 2.394187 0.000000 6 H 2.394187 2.004537 1.010453 1.670262 2.830571 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.8543250 24.8305248 23.7652451 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5501202725 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.27D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000919 0.000351 0.003613 Rot= 1.000000 -0.000023 0.000000 0.000091 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.909811110 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003124335 0.005244038 0.002565714 2 7 0.004436492 -0.008195861 -0.002230158 3 7 -0.002830659 0.008195938 -0.004079443 4 1 0.001517587 -0.005244207 0.003747381 5 1 -0.000004883 -0.000003824 -0.000003097 6 1 0.000005798 0.000003916 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.008195938 RMS 0.003882640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007223254 RMS 0.002371117 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 302 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.74D-06 DEPred=-3.81D-06 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 8.4853D-01 6.5901D-02 Trust test= 9.81D-01 RLast= 2.20D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45333 R2 0.00371 0.28184 R3 0.00238 0.00280 0.44276 R4 0.00780 0.00371 0.00238 0.45333 R5 0.00238 0.00280 -0.00276 0.00238 0.44276 A1 -0.00773 0.04040 -0.00164 -0.00773 -0.00164 A2 0.00422 -0.02366 0.01263 0.00422 0.01263 A3 0.00772 0.05494 0.00736 0.00772 0.00736 A4 -0.00773 0.04040 -0.00164 -0.00773 -0.00164 A5 0.00771 0.05492 0.00735 0.00772 0.00736 A6 0.00422 -0.02366 0.01263 0.00422 0.01263 D1 -0.01101 -0.04201 -0.00097 -0.01101 -0.00097 D2 -0.00054 -0.00433 0.00071 -0.00054 0.00071 D3 -0.00054 -0.00433 0.00071 -0.00054 0.00071 D4 0.00993 0.03335 0.00240 0.00992 0.00239 A1 A2 A3 A4 A5 A1 0.16202 A2 -0.01900 0.12587 A3 -0.01793 -0.04108 0.16523 A4 0.00202 -0.01900 -0.01793 0.16202 A5 -0.01794 -0.04109 0.00523 -0.01794 0.16524 A6 -0.01899 -0.03413 -0.04109 -0.01900 -0.04110 D1 0.00799 -0.01097 -0.00530 0.00799 -0.00529 D2 0.00252 -0.00469 0.00154 0.00252 0.00154 D3 0.00253 -0.00469 0.00154 0.00253 0.00154 D4 -0.00293 0.00159 0.00838 -0.00293 0.00838 A6 D1 D2 D3 D4 A6 0.12586 D1 -0.01097 0.01965 D2 -0.00469 0.00142 0.00315 D3 -0.00469 0.00142 0.00085 0.00315 D4 0.00159 -0.01451 0.00029 0.00028 0.01738 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01098 0.04372 0.13461 0.16000 0.16000 Eigenvalues --- 0.20006 0.35094 0.43956 0.44553 0.44553 Eigenvalues --- 0.465251000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.09841063D-02 Quartic linear search produced a step of 0.00388. Iteration 1 RMS(Cart)= 0.00005203 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92199 R2 2.69925 -0.00000 -0.00000 -0.00006 -0.00007 2.69919 R3 1.90948 0.00000 0.00000 0.00000 0.00000 1.90948 R4 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92199 R5 1.90948 0.00000 0.00000 0.00000 0.00000 1.90948 A1 1.97847 -0.00110 0.00001 0.00006 0.00007 1.97854 A2 1.93613 -0.00201 0.00001 -0.00004 -0.00003 1.93610 A3 1.90867 -0.00116 0.00001 0.00005 0.00006 1.90873 A4 1.97847 -0.00110 0.00001 0.00006 0.00007 1.97853 A5 1.90867 -0.00116 0.00001 0.00005 0.00006 1.90873 A6 1.93613 -0.00201 0.00001 -0.00004 -0.00003 1.93610 D1 -1.02975 0.00722 -0.00000 0.00000 0.00000 -1.02975 D2 1.14052 0.00292 0.00003 0.00002 0.00006 1.14058 D3 1.14053 0.00292 0.00003 0.00002 0.00006 1.14058 D4 -2.97239 -0.00138 0.00007 0.00004 0.00011 -2.97228 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000095 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.591613D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4284 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0105 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0105 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.358 -DE/DX = -0.0011 ! ! A2 A(1,2,5) 110.932 -DE/DX = -0.002 ! ! A3 A(3,2,5) 109.359 -DE/DX = -0.0012 ! ! A4 A(2,3,4) 113.3578 -DE/DX = -0.0011 ! ! A5 A(2,3,6) 109.3589 -DE/DX = -0.0012 ! ! A6 A(4,3,6) 110.9319 -DE/DX = -0.002 ! ! D1 D(1,2,3,4) -59.0001 -DE/DX = 0.0072 ! ! D2 D(1,2,3,6) 65.3471 -DE/DX = 0.0029 ! ! D3 D(5,2,3,4) 65.3474 -DE/DX = 0.0029 ! ! D4 D(5,2,3,6) -170.3054 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00289602 RMS(Int)= 0.00278571 Iteration 2 RMS(Cart)= 0.00001371 RMS(Int)= 0.00278568 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00278568 Iteration 1 RMS(Cart)= 0.00110526 RMS(Int)= 0.00106653 Iteration 2 RMS(Cart)= 0.00042310 RMS(Int)= 0.00118600 Iteration 3 RMS(Cart)= 0.00016220 RMS(Int)= 0.00128543 Iteration 4 RMS(Cart)= 0.00006222 RMS(Int)= 0.00132950 Iteration 5 RMS(Cart)= 0.00002387 RMS(Int)= 0.00134717 Iteration 6 RMS(Cart)= 0.00000916 RMS(Int)= 0.00135406 Iteration 7 RMS(Cart)= 0.00000351 RMS(Int)= 0.00135672 Iteration 8 RMS(Cart)= 0.00000135 RMS(Int)= 0.00135774 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.00135813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.165491 -0.876725 1.331019 2 7 0 0.206150 -0.297708 0.581974 3 7 0 1.464369 0.297709 0.902192 4 1 0 1.432720 0.876723 1.737767 5 1 0 -0.451239 0.428163 0.333036 6 1 0 2.160780 -0.428162 0.997799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017077 0.000000 3 N 2.054174 1.428348 0.000000 4 H 2.407135 2.054172 1.017077 0.000000 5 H 1.667440 1.010455 2.002626 2.392442 0.000000 6 H 2.392442 2.002626 1.010455 1.667438 2.828047 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6606895 24.8387941 23.7999947 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5595207738 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.24D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000658 -0.002035 -0.002581 Rot= 1.000000 0.000134 0.000000 -0.000526 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910007994 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003085373 0.004840390 0.002466185 2 7 0.003837136 -0.007996178 -0.002047356 3 7 -0.002391583 0.007996254 -0.003632262 4 1 0.001530911 -0.004840570 0.003641257 5 1 -0.000130168 0.000111220 -0.000260894 6 1 0.000239076 -0.000111117 -0.000166930 ------------------------------------------------------------------- Cartesian Forces: Max 0.007996254 RMS 0.003681534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006705012 RMS 0.002217386 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 303 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45333 R2 0.00371 0.28184 R3 0.00238 0.00280 0.44276 R4 0.00780 0.00371 0.00238 0.45333 R5 0.00238 0.00280 -0.00276 0.00238 0.44276 A1 -0.00773 0.04040 -0.00164 -0.00773 -0.00164 A2 0.00422 -0.02366 0.01263 0.00422 0.01263 A3 0.00772 0.05494 0.00736 0.00772 0.00736 A4 -0.00773 0.04040 -0.00164 -0.00773 -0.00164 A5 0.00771 0.05492 0.00735 0.00772 0.00736 A6 0.00422 -0.02366 0.01263 0.00422 0.01263 D1 -0.01101 -0.04201 -0.00097 -0.01101 -0.00097 D2 -0.00054 -0.00433 0.00071 -0.00054 0.00071 D3 -0.00054 -0.00433 0.00071 -0.00054 0.00071 D4 0.00993 0.03335 0.00240 0.00992 0.00239 A1 A2 A3 A4 A5 A1 0.16202 A2 -0.01900 0.12587 A3 -0.01793 -0.04108 0.16523 A4 0.00202 -0.01900 -0.01793 0.16202 A5 -0.01794 -0.04109 0.00523 -0.01794 0.16524 A6 -0.01899 -0.03413 -0.04109 -0.01900 -0.04110 D1 0.00799 -0.01097 -0.00530 0.00799 -0.00529 D2 0.00252 -0.00469 0.00154 0.00252 0.00154 D3 0.00253 -0.00469 0.00154 0.00253 0.00154 D4 -0.00293 0.00159 0.00838 -0.00293 0.00838 A6 D1 D2 D3 D4 A6 0.12586 D1 -0.01097 0.01965 D2 -0.00469 0.00142 0.00315 D3 -0.00469 0.00142 0.00085 0.00315 D4 0.00159 -0.01451 0.00029 0.00028 0.01738 ITU= 0 Eigenvalues --- 0.01099 0.04447 0.13452 0.16000 0.16000 Eigenvalues --- 0.20007 0.35105 0.43956 0.44553 0.44553 Eigenvalues --- 0.465251000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.28502165D-06 EMin= 1.09922342D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00475420 RMS(Int)= 0.00002449 Iteration 2 RMS(Cart)= 0.00002047 RMS(Int)= 0.00000817 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000817 Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92200 0.00019 0.00000 0.00001 0.00001 1.92201 R2 2.69919 0.00069 0.00000 -0.00020 -0.00020 2.69899 R3 1.90948 0.00023 0.00000 0.00013 0.00013 1.90961 R4 1.92200 0.00019 0.00000 0.00001 0.00001 1.92201 R5 1.90948 0.00023 0.00000 0.00013 0.00013 1.90961 A1 1.97587 -0.00089 0.00000 0.00249 0.00248 1.97835 A2 1.93122 -0.00191 0.00000 0.00380 0.00378 1.93501 A3 1.90591 -0.00100 0.00000 0.00216 0.00215 1.90806 A4 1.97587 -0.00089 0.00000 0.00249 0.00248 1.97834 A5 1.90591 -0.00100 0.00000 0.00216 0.00215 1.90806 A6 1.93122 -0.00191 0.00000 0.00380 0.00378 1.93500 D1 -1.01229 0.00671 0.00000 0.00000 -0.00000 -1.01229 D2 1.14765 0.00285 0.00000 0.00831 0.00831 1.15596 D3 1.14765 0.00285 0.00000 0.00830 0.00831 1.15596 D4 -2.97560 -0.00101 0.00000 0.01661 0.01662 -2.95898 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.009552 0.001800 NO RMS Displacement 0.004752 0.001200 NO Predicted change in Energy=-3.764871D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.168561 -0.876864 1.332338 2 7 0 0.205351 -0.297397 0.584765 3 7 0 1.463736 0.297398 0.905025 4 1 0 1.434785 0.876862 1.740393 5 1 0 -0.451080 0.426703 0.327981 6 1 0 2.163057 -0.426702 0.993283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017083 0.000000 3 N 2.055695 1.428244 0.000000 4 H 2.410972 2.055693 1.017083 0.000000 5 H 1.669681 1.010524 2.004051 2.398758 0.000000 6 H 2.398760 2.004051 1.010524 1.669680 2.829247 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.8517852 24.8168519 23.7880531 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5525459913 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.28D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000902 0.000364 0.003543 Rot= 1.000000 -0.000024 0.000000 0.000094 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910011689 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003029612 0.005090271 0.002428134 2 7 0.004309880 -0.007955358 -0.002100944 3 7 -0.002781213 0.007955433 -0.003905446 4 1 0.001500163 -0.005090435 0.003581249 5 1 -0.000004527 -0.000003486 -0.000002735 6 1 0.000005310 0.000003574 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.007955433 RMS 0.003760371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006979774 RMS 0.002291951 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 303 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.69D-06 DEPred=-3.76D-06 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 8.4853D-01 6.4659D-02 Trust test= 9.81D-01 RLast= 2.16D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45334 R2 0.00366 0.28142 R3 0.00233 0.00252 0.44263 R4 0.00781 0.00367 0.00232 0.45334 R5 0.00233 0.00252 -0.00290 0.00232 0.44262 A1 -0.00771 0.04039 -0.00168 -0.00772 -0.00168 A2 0.00424 -0.02358 0.01265 0.00424 0.01265 A3 0.00770 0.05483 0.00730 0.00771 0.00730 A4 -0.00771 0.04039 -0.00168 -0.00772 -0.00168 A5 0.00770 0.05482 0.00729 0.00770 0.00730 A6 0.00424 -0.02359 0.01265 0.00424 0.01265 D1 -0.01093 -0.04162 -0.00078 -0.01093 -0.00078 D2 -0.00049 -0.00414 0.00077 -0.00049 0.00077 D3 -0.00049 -0.00415 0.00077 -0.00049 0.00077 D4 0.00996 0.03333 0.00232 0.00995 0.00232 A1 A2 A3 A4 A5 A1 0.16204 A2 -0.01898 0.12588 A3 -0.01794 -0.04107 0.16521 A4 0.00204 -0.01898 -0.01794 0.16204 A5 -0.01795 -0.04108 0.00521 -0.01795 0.16521 A6 -0.01897 -0.03413 -0.04108 -0.01897 -0.04109 D1 0.00805 -0.01099 -0.00522 0.00805 -0.00521 D2 0.00257 -0.00468 0.00158 0.00257 0.00158 D3 0.00258 -0.00468 0.00157 0.00258 0.00157 D4 -0.00289 0.00163 0.00837 -0.00289 0.00836 A6 D1 D2 D3 D4 A6 0.12587 D1 -0.01098 0.01940 D2 -0.00468 0.00135 0.00317 D3 -0.00468 0.00136 0.00087 0.00317 D4 0.00163 -0.01439 0.00038 0.00038 0.01745 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01117 0.04385 0.13459 0.16000 0.16000 Eigenvalues --- 0.20011 0.35054 0.43936 0.44553 0.44553 Eigenvalues --- 0.465181000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11698142D-02 Quartic linear search produced a step of 0.00273. Iteration 1 RMS(Cart)= 0.00004473 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92201 -0.00000 0.00000 -0.00000 -0.00000 1.92201 R2 2.69899 -0.00000 -0.00000 -0.00006 -0.00006 2.69893 R3 1.90961 0.00000 0.00000 0.00000 0.00000 1.90962 R4 1.92201 -0.00000 0.00000 -0.00000 -0.00000 1.92200 R5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90962 A1 1.97835 -0.00106 0.00001 0.00005 0.00006 1.97841 A2 1.93501 -0.00195 0.00001 -0.00004 -0.00003 1.93497 A3 1.90806 -0.00112 0.00001 0.00005 0.00005 1.90811 A4 1.97834 -0.00106 0.00001 0.00005 0.00006 1.97840 A5 1.90806 -0.00112 0.00001 0.00005 0.00005 1.90811 A6 1.93500 -0.00195 0.00001 -0.00004 -0.00003 1.93497 D1 -1.01229 0.00698 -0.00000 0.00000 0.00000 -1.01229 D2 1.15596 0.00282 0.00002 0.00002 0.00004 1.15600 D3 1.15596 0.00282 0.00002 0.00002 0.00004 1.15600 D4 -2.95898 -0.00133 0.00005 0.00004 0.00008 -2.95890 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-1.462169D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4282 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0105 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0105 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.3509 -DE/DX = -0.0011 ! ! A2 A(1,2,5) 110.8677 -DE/DX = -0.0019 ! ! A3 A(3,2,5) 109.3238 -DE/DX = -0.0011 ! ! A4 A(2,3,4) 113.3507 -DE/DX = -0.0011 ! ! A5 A(2,3,6) 109.3238 -DE/DX = -0.0011 ! ! A6 A(4,3,6) 110.8676 -DE/DX = -0.0019 ! ! D1 D(1,2,3,4) -58.0001 -DE/DX = 0.007 ! ! D2 D(1,2,3,6) 66.2314 -DE/DX = 0.0028 ! ! D3 D(5,2,3,4) 66.2315 -DE/DX = 0.0028 ! ! D4 D(5,2,3,6) -169.537 -DE/DX = -0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00288994 RMS(Int)= 0.00278720 Iteration 2 RMS(Cart)= 0.00001376 RMS(Int)= 0.00278717 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00278717 Iteration 1 RMS(Cart)= 0.00110411 RMS(Int)= 0.00106825 Iteration 2 RMS(Cart)= 0.00042311 RMS(Int)= 0.00118796 Iteration 3 RMS(Cart)= 0.00016238 RMS(Int)= 0.00128771 Iteration 4 RMS(Cart)= 0.00006235 RMS(Int)= 0.00133197 Iteration 5 RMS(Cart)= 0.00002395 RMS(Int)= 0.00134974 Iteration 6 RMS(Cart)= 0.00000920 RMS(Int)= 0.00135667 Iteration 7 RMS(Cart)= 0.00000353 RMS(Int)= 0.00135935 Iteration 8 RMS(Cart)= 0.00000136 RMS(Int)= 0.00136038 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.00136078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.167637 -0.871882 1.335405 2 7 0 0.206609 -0.299024 0.582922 3 7 0 1.463512 0.299024 0.902805 4 1 0 1.432507 0.871881 1.742645 5 1 0 -0.450043 0.425387 0.327576 6 1 0 2.162340 -0.425386 0.992432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017083 0.000000 3 N 2.053975 1.428213 0.000000 4 H 2.401461 2.053972 1.017083 0.000000 5 H 1.666847 1.010526 2.002136 2.397034 0.000000 6 H 2.397036 2.002137 1.010526 1.666846 2.826728 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6582805 24.8251890 23.8226564 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5619093369 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.25D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000652 -0.002058 -0.002559 Rot= 1.000000 0.000135 0.000000 -0.000532 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910201806 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002989308 0.004685451 0.002332286 2 7 0.003701237 -0.007752821 -0.001921588 3 7 -0.002332345 0.007752859 -0.003456865 4 1 0.001510558 -0.004685590 0.003477724 5 1 -0.000129526 0.000109234 -0.000262713 6 1 0.000239384 -0.000109132 -0.000168844 ------------------------------------------------------------------- Cartesian Forces: Max 0.007752859 RMS 0.003557855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006461202 RMS 0.002138498 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 304 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45334 R2 0.00366 0.28142 R3 0.00233 0.00252 0.44263 R4 0.00781 0.00367 0.00232 0.45334 R5 0.00233 0.00252 -0.00290 0.00232 0.44262 A1 -0.00771 0.04039 -0.00168 -0.00772 -0.00168 A2 0.00424 -0.02358 0.01265 0.00424 0.01265 A3 0.00770 0.05483 0.00730 0.00771 0.00730 A4 -0.00771 0.04039 -0.00168 -0.00772 -0.00168 A5 0.00770 0.05482 0.00729 0.00770 0.00730 A6 0.00424 -0.02359 0.01265 0.00424 0.01265 D1 -0.01093 -0.04162 -0.00078 -0.01093 -0.00078 D2 -0.00049 -0.00414 0.00077 -0.00049 0.00077 D3 -0.00049 -0.00415 0.00077 -0.00049 0.00077 D4 0.00996 0.03333 0.00232 0.00995 0.00232 A1 A2 A3 A4 A5 A1 0.16204 A2 -0.01898 0.12588 A3 -0.01794 -0.04107 0.16521 A4 0.00204 -0.01898 -0.01794 0.16204 A5 -0.01795 -0.04108 0.00521 -0.01795 0.16521 A6 -0.01897 -0.03413 -0.04108 -0.01897 -0.04109 D1 0.00805 -0.01099 -0.00522 0.00805 -0.00521 D2 0.00257 -0.00468 0.00158 0.00257 0.00158 D3 0.00258 -0.00468 0.00157 0.00258 0.00157 D4 -0.00289 0.00163 0.00837 -0.00289 0.00836 A6 D1 D2 D3 D4 A6 0.12587 D1 -0.01098 0.01940 D2 -0.00468 0.00135 0.00317 D3 -0.00468 0.00136 0.00087 0.00317 D4 0.00163 -0.01439 0.00038 0.00038 0.01745 ITU= 0 Eigenvalues --- 0.01118 0.04460 0.13449 0.16000 0.16000 Eigenvalues --- 0.20012 0.35065 0.43935 0.44553 0.44553 Eigenvalues --- 0.465181000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.22383798D-06 EMin= 1.11780718D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00467503 RMS(Int)= 0.00002360 Iteration 2 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000787 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000787 Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92201 0.00019 0.00000 0.00001 0.00001 1.92202 R2 2.69893 0.00069 0.00000 -0.00013 -0.00013 2.69880 R3 1.90962 0.00023 0.00000 0.00014 0.00014 1.90976 R4 1.92201 0.00019 0.00000 0.00001 0.00001 1.92202 R5 1.90962 0.00023 0.00000 0.00014 0.00014 1.90976 A1 1.97574 -0.00085 0.00000 0.00244 0.00243 1.97817 A2 1.93008 -0.00185 0.00000 0.00375 0.00373 1.93381 A3 1.90528 -0.00096 0.00000 0.00213 0.00212 1.90740 A4 1.97574 -0.00085 0.00000 0.00244 0.00243 1.97817 A5 1.90528 -0.00096 0.00000 0.00213 0.00212 1.90741 A6 1.93008 -0.00185 0.00000 0.00375 0.00373 1.93382 D1 -0.99484 0.00646 0.00000 0.00000 -0.00000 -0.99484 D2 1.16307 0.00275 0.00000 0.00816 0.00816 1.17123 D3 1.16307 0.00275 0.00000 0.00816 0.00816 1.17123 D4 -2.96220 -0.00095 0.00000 0.01631 0.01632 -2.94588 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.009366 0.001800 NO RMS Displacement 0.004673 0.001200 NO Predicted change in Energy=-3.726326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.170675 -0.872017 1.336691 2 7 0 0.205804 -0.298710 0.585656 3 7 0 1.462912 0.298710 0.905593 4 1 0 1.434561 0.872015 1.745227 5 1 0 -0.449875 0.423930 0.322620 6 1 0 2.164563 -0.423928 0.987998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017089 0.000000 3 N 2.055494 1.428143 0.000000 4 H 2.405272 2.055492 1.017088 0.000000 5 H 1.669062 1.010599 2.003570 2.403267 0.000000 6 H 2.403271 2.003571 1.010599 1.669062 2.827876 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.8448113 24.8025422 23.8102141 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5545086870 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.29D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000885 0.000377 0.003478 Rot= 1.000000 -0.000025 0.000000 0.000098 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910205463 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002932765 0.004932240 0.002292815 2 7 0.004179496 -0.007707780 -0.001974383 3 7 -0.002727187 0.007707851 -0.003731984 4 1 0.001479795 -0.004932392 0.003416081 5 1 -0.000004197 -0.000003167 -0.000002400 6 1 0.000004857 0.000003249 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.007707851 RMS 0.003635668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006732979 RMS 0.002211712 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 304 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.66D-06 DEPred=-3.73D-06 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 8.4853D-01 6.3522D-02 Trust test= 9.81D-01 RLast= 2.12D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45334 R2 0.00362 0.28097 R3 0.00227 0.00224 0.44249 R4 0.00782 0.00362 0.00227 0.45334 R5 0.00227 0.00224 -0.00304 0.00227 0.44248 A1 -0.00770 0.04039 -0.00171 -0.00770 -0.00171 A2 0.00426 -0.02351 0.01266 0.00427 0.01267 A3 0.00769 0.05476 0.00725 0.00770 0.00725 A4 -0.00770 0.04038 -0.00172 -0.00770 -0.00172 A5 0.00769 0.05474 0.00725 0.00770 0.00725 A6 0.00426 -0.02352 0.01266 0.00427 0.01267 D1 -0.01086 -0.04125 -0.00061 -0.01086 -0.00061 D2 -0.00043 -0.00396 0.00082 -0.00044 0.00082 D3 -0.00044 -0.00397 0.00083 -0.00044 0.00082 D4 0.00999 0.03331 0.00226 0.00998 0.00225 A1 A2 A3 A4 A5 A1 0.16207 A2 -0.01895 0.12589 A3 -0.01794 -0.04106 0.16520 A4 0.00207 -0.01896 -0.01794 0.16207 A5 -0.01795 -0.04106 0.00520 -0.01795 0.16520 A6 -0.01895 -0.03412 -0.04107 -0.01895 -0.04107 D1 0.00810 -0.01101 -0.00515 0.00810 -0.00515 D2 0.00262 -0.00466 0.00161 0.00262 0.00161 D3 0.00263 -0.00466 0.00160 0.00263 0.00160 D4 -0.00284 0.00168 0.00837 -0.00285 0.00836 A6 D1 D2 D3 D4 A6 0.12588 D1 -0.01100 0.01918 D2 -0.00466 0.00129 0.00318 D3 -0.00466 0.00129 0.00088 0.00318 D4 0.00167 -0.01430 0.00047 0.00047 0.01753 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01136 0.04399 0.13454 0.16000 0.16000 Eigenvalues --- 0.20015 0.35015 0.43915 0.44553 0.44553 Eigenvalues --- 0.465111000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13612529D-02 Quartic linear search produced a step of 0.00168. Iteration 1 RMS(Cart)= 0.00003839 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92202 -0.00000 0.00000 -0.00000 -0.00000 1.92202 R2 2.69880 -0.00000 -0.00000 -0.00005 -0.00005 2.69875 R3 1.90976 0.00000 0.00000 0.00000 0.00000 1.90976 R4 1.92202 -0.00000 0.00000 -0.00000 -0.00000 1.92202 R5 1.90976 0.00000 0.00000 0.00000 0.00000 1.90976 A1 1.97817 -0.00102 0.00000 0.00005 0.00005 1.97822 A2 1.93381 -0.00188 0.00001 -0.00004 -0.00003 1.93378 A3 1.90740 -0.00108 0.00000 0.00004 0.00005 1.90745 A4 1.97817 -0.00102 0.00000 0.00005 0.00005 1.97822 A5 1.90741 -0.00108 0.00000 0.00004 0.00005 1.90745 A6 1.93382 -0.00188 0.00001 -0.00004 -0.00003 1.93378 D1 -0.99484 0.00673 -0.00000 0.00000 0.00000 -0.99484 D2 1.17123 0.00273 0.00001 0.00002 0.00003 1.17126 D3 1.17123 0.00273 0.00001 0.00002 0.00003 1.17126 D4 -2.94588 -0.00128 0.00003 0.00003 0.00006 -2.94582 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-1.346058D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4281 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0106 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0106 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.3407 -DE/DX = -0.001 ! ! A2 A(1,2,5) 110.7994 -DE/DX = -0.0019 ! ! A3 A(3,2,5) 109.2862 -DE/DX = -0.0011 ! ! A4 A(2,3,4) 113.3406 -DE/DX = -0.001 ! ! A5 A(2,3,6) 109.2863 -DE/DX = -0.0011 ! ! A6 A(4,3,6) 110.7994 -DE/DX = -0.0019 ! ! D1 D(1,2,3,4) -57.0001 -DE/DX = 0.0067 ! ! D2 D(1,2,3,6) 67.1067 -DE/DX = 0.0027 ! ! D3 D(5,2,3,4) 67.1067 -DE/DX = 0.0027 ! ! D4 D(5,2,3,6) -168.7865 -DE/DX = -0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00288374 RMS(Int)= 0.00278884 Iteration 2 RMS(Cart)= 0.00001381 RMS(Int)= 0.00278881 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00278881 Iteration 1 RMS(Cart)= 0.00110302 RMS(Int)= 0.00107014 Iteration 2 RMS(Cart)= 0.00042319 RMS(Int)= 0.00119010 Iteration 3 RMS(Cart)= 0.00016260 RMS(Int)= 0.00129020 Iteration 4 RMS(Cart)= 0.00006251 RMS(Int)= 0.00133467 Iteration 5 RMS(Cart)= 0.00002404 RMS(Int)= 0.00135254 Iteration 6 RMS(Cart)= 0.00000924 RMS(Int)= 0.00135953 Iteration 7 RMS(Cart)= 0.00000355 RMS(Int)= 0.00136223 Iteration 8 RMS(Cart)= 0.00000137 RMS(Int)= 0.00136327 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.00136367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.169760 -0.867020 1.339717 2 7 0 0.207066 -0.300352 0.583834 3 7 0 1.462675 0.300352 0.903388 4 1 0 1.432310 0.867019 1.747448 5 1 0 -0.448850 0.422596 0.322232 6 1 0 2.163848 -0.422595 0.987167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017090 0.000000 3 N 2.053773 1.428115 0.000000 4 H 2.395781 2.053771 1.017089 0.000000 5 H 1.666217 1.010601 2.001652 2.401565 0.000000 6 H 2.401568 2.001654 1.010601 1.666217 2.825363 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6515362 24.8109505 23.8446678 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5638372497 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.26D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000647 -0.002081 -0.002536 Rot= 1.000000 0.000137 0.000000 -0.000538 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910388724 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002891114 0.004526273 0.002200759 2 7 0.003561587 -0.007502464 -0.001798375 3 7 -0.002268592 0.007502470 -0.003281930 4 1 0.001487205 -0.004526375 0.003315254 5 1 -0.000128853 0.000107218 -0.000264748 6 1 0.000239767 -0.000107122 -0.000170961 ------------------------------------------------------------------- Cartesian Forces: Max 0.007502470 RMS 0.003431770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006214107 RMS 0.002058598 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 305 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45334 R2 0.00362 0.28097 R3 0.00227 0.00224 0.44249 R4 0.00782 0.00362 0.00227 0.45334 R5 0.00227 0.00224 -0.00304 0.00227 0.44248 A1 -0.00770 0.04039 -0.00171 -0.00770 -0.00171 A2 0.00426 -0.02351 0.01266 0.00427 0.01267 A3 0.00769 0.05476 0.00725 0.00770 0.00725 A4 -0.00770 0.04038 -0.00172 -0.00770 -0.00172 A5 0.00769 0.05474 0.00725 0.00770 0.00725 A6 0.00426 -0.02352 0.01266 0.00427 0.01267 D1 -0.01086 -0.04125 -0.00061 -0.01086 -0.00061 D2 -0.00043 -0.00396 0.00082 -0.00044 0.00082 D3 -0.00044 -0.00397 0.00083 -0.00044 0.00082 D4 0.00999 0.03331 0.00226 0.00998 0.00225 A1 A2 A3 A4 A5 A1 0.16207 A2 -0.01895 0.12589 A3 -0.01794 -0.04106 0.16520 A4 0.00207 -0.01896 -0.01794 0.16207 A5 -0.01795 -0.04106 0.00520 -0.01795 0.16520 A6 -0.01895 -0.03412 -0.04107 -0.01895 -0.04107 D1 0.00810 -0.01101 -0.00515 0.00810 -0.00515 D2 0.00262 -0.00466 0.00161 0.00262 0.00161 D3 0.00263 -0.00466 0.00160 0.00263 0.00160 D4 -0.00284 0.00168 0.00837 -0.00285 0.00836 A6 D1 D2 D3 D4 A6 0.12588 D1 -0.01100 0.01918 D2 -0.00466 0.00129 0.00318 D3 -0.00466 0.00129 0.00088 0.00318 D4 0.00167 -0.01430 0.00047 0.00047 0.01753 ITU= 0 Eigenvalues --- 0.01137 0.04474 0.13445 0.16000 0.16000 Eigenvalues --- 0.20015 0.35026 0.43915 0.44553 0.44553 Eigenvalues --- 0.465111000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.17888177D-06 EMin= 1.13697103D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00460262 RMS(Int)= 0.00002279 Iteration 2 RMS(Cart)= 0.00001906 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000760 Iteration 1 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92202 0.00018 0.00000 0.00001 0.00001 1.92203 R2 2.69875 0.00070 0.00000 -0.00007 -0.00007 2.69867 R3 1.90976 0.00023 0.00000 0.00014 0.00014 1.90990 R4 1.92202 0.00018 0.00000 0.00001 0.00001 1.92203 R5 1.90976 0.00023 0.00000 0.00014 0.00014 1.90990 A1 1.97556 -0.00081 0.00000 0.00239 0.00239 1.97794 A2 1.92888 -0.00178 0.00000 0.00370 0.00368 1.93256 A3 1.90462 -0.00092 0.00000 0.00210 0.00209 1.90671 A4 1.97555 -0.00081 0.00000 0.00239 0.00239 1.97794 A5 1.90462 -0.00092 0.00000 0.00210 0.00209 1.90671 A6 1.92888 -0.00178 0.00000 0.00370 0.00368 1.93256 D1 -0.97739 0.00621 0.00000 0.00000 -0.00000 -0.97739 D2 1.17834 0.00266 0.00000 0.00802 0.00803 1.18637 D3 1.17834 0.00266 0.00000 0.00802 0.00802 1.18636 D4 -2.94912 -0.00090 0.00000 0.01604 0.01605 -2.93307 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.009196 0.001800 NO RMS Displacement 0.004600 0.001200 NO Predicted change in Energy=-3.696477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.172770 -0.867150 1.340973 2 7 0 0.206254 -0.300035 0.586517 3 7 0 1.462105 0.300034 0.906134 4 1 0 1.434354 0.867148 1.749989 5 1 0 -0.448674 0.421142 0.317365 6 1 0 2.166021 -0.421140 0.982808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017095 0.000000 3 N 2.055291 1.428076 0.000000 4 H 2.399569 2.055289 1.017094 0.000000 5 H 1.668409 1.010677 2.003095 2.407722 0.000000 6 H 2.407727 2.003098 1.010677 1.668409 2.826461 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.8338093 24.7876300 23.8317425 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5560310665 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.30D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000870 0.000390 0.003419 Rot= 1.000000 -0.000026 0.000000 0.000101 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910392352 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002834015 0.004770355 0.002160034 2 7 0.004045691 -0.007453835 -0.001850725 3 7 -0.002668767 0.007453900 -0.003559441 4 1 0.001456547 -0.004770493 0.003252229 5 1 -0.000003893 -0.000002866 -0.000002087 6 1 0.000004437 0.000002940 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.007453900 RMS 0.003508837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006483461 RMS 0.002130582 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 305 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.63D-06 DEPred=-3.70D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 8.4853D-01 6.2484D-02 Trust test= 9.82D-01 RLast= 2.08D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45335 R2 0.00356 0.28050 R3 0.00222 0.00195 0.44235 R4 0.00782 0.00357 0.00222 0.45335 R5 0.00222 0.00195 -0.00318 0.00222 0.44235 A1 -0.00768 0.04039 -0.00175 -0.00768 -0.00175 A2 0.00429 -0.02343 0.01268 0.00429 0.01269 A3 0.00769 0.05471 0.00721 0.00770 0.00721 A4 -0.00768 0.04039 -0.00175 -0.00768 -0.00175 A5 0.00769 0.05469 0.00721 0.00770 0.00721 A6 0.00428 -0.02345 0.01268 0.00429 0.01269 D1 -0.01079 -0.04089 -0.00044 -0.01079 -0.00044 D2 -0.00039 -0.00379 0.00088 -0.00039 0.00087 D3 -0.00039 -0.00380 0.00088 -0.00039 0.00088 D4 0.01001 0.03330 0.00219 0.01001 0.00219 A1 A2 A3 A4 A5 A1 0.16210 A2 -0.01893 0.12589 A3 -0.01793 -0.04104 0.16519 A4 0.00210 -0.01893 -0.01793 0.16210 A5 -0.01794 -0.04105 0.00520 -0.01794 0.16520 A6 -0.01893 -0.03411 -0.04105 -0.01893 -0.04106 D1 0.00814 -0.01103 -0.00510 0.00814 -0.00510 D2 0.00267 -0.00465 0.00164 0.00267 0.00164 D3 0.00268 -0.00465 0.00164 0.00268 0.00164 D4 -0.00279 0.00172 0.00838 -0.00279 0.00838 A6 D1 D2 D3 D4 A6 0.12588 D1 -0.01102 0.01898 D2 -0.00465 0.00123 0.00319 D3 -0.00465 0.00123 0.00089 0.00319 D4 0.00172 -0.01421 0.00056 0.00055 0.01762 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01156 0.04414 0.13448 0.16000 0.16000 Eigenvalues --- 0.20016 0.34977 0.43895 0.44553 0.44553 Eigenvalues --- 0.465041000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15579501D-02 Quartic linear search produced a step of 0.00072. Iteration 1 RMS(Cart)= 0.00003303 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 R2 2.69867 -0.00000 -0.00000 -0.00005 -0.00005 2.69863 R3 1.90990 0.00000 0.00000 0.00000 0.00000 1.90991 R4 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 R5 1.90990 0.00000 0.00000 0.00000 0.00000 1.90991 A1 1.97794 -0.00098 0.00000 0.00005 0.00005 1.97799 A2 1.93256 -0.00182 0.00000 -0.00004 -0.00004 1.93253 A3 1.90671 -0.00105 0.00000 0.00004 0.00004 1.90675 A4 1.97794 -0.00098 0.00000 0.00005 0.00005 1.97799 A5 1.90671 -0.00105 0.00000 0.00004 0.00004 1.90675 A6 1.93256 -0.00182 0.00000 -0.00004 -0.00004 1.93253 D1 -0.97739 0.00648 -0.00000 0.00000 0.00000 -0.97739 D2 1.18637 0.00263 0.00001 0.00001 0.00002 1.18639 D3 1.18636 0.00263 0.00001 0.00001 0.00002 1.18638 D4 -2.93307 -0.00123 0.00001 0.00003 0.00004 -2.93303 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000069 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-1.241675D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4281 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0107 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0107 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.3277 -DE/DX = -0.001 ! ! A2 A(1,2,5) 110.7276 -DE/DX = -0.0018 ! ! A3 A(3,2,5) 109.2462 -DE/DX = -0.001 ! ! A4 A(2,3,4) 113.3276 -DE/DX = -0.001 ! ! A5 A(2,3,6) 109.2464 -DE/DX = -0.001 ! ! A6 A(4,3,6) 110.7277 -DE/DX = -0.0018 ! ! D1 D(1,2,3,4) -56.0001 -DE/DX = 0.0065 ! ! D2 D(1,2,3,6) 67.9739 -DE/DX = 0.0026 ! ! D3 D(5,2,3,4) 67.9737 -DE/DX = 0.0026 ! ! D4 D(5,2,3,6) -168.0523 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00287743 RMS(Int)= 0.00279060 Iteration 2 RMS(Cart)= 0.00001387 RMS(Int)= 0.00279057 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00279057 Iteration 1 RMS(Cart)= 0.00110198 RMS(Int)= 0.00107217 Iteration 2 RMS(Cart)= 0.00042332 RMS(Int)= 0.00119241 Iteration 3 RMS(Cart)= 0.00016285 RMS(Int)= 0.00129288 Iteration 4 RMS(Cart)= 0.00006269 RMS(Int)= 0.00133758 Iteration 5 RMS(Cart)= 0.00002413 RMS(Int)= 0.00135557 Iteration 6 RMS(Cart)= 0.00000929 RMS(Int)= 0.00136261 Iteration 7 RMS(Cart)= 0.00000358 RMS(Int)= 0.00136533 Iteration 8 RMS(Cart)= 0.00000138 RMS(Int)= 0.00136639 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.00136679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.171864 -0.862139 1.343958 2 7 0 0.207520 -0.301692 0.584715 3 7 0 1.461854 0.301691 0.903946 4 1 0 1.432131 0.862138 1.752178 5 1 0 -0.447659 0.419791 0.316993 6 1 0 2.165307 -0.419789 0.981996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017096 0.000000 3 N 2.053569 1.428052 0.000000 4 H 2.390100 2.053568 1.017095 0.000000 5 H 1.665552 1.010679 2.001174 2.406042 0.000000 6 H 2.406047 2.001176 1.010679 1.665552 2.823953 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6408558 24.7961138 23.8660437 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5653274100 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.26D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000641 -0.002104 -0.002513 Rot= 1.000000 0.000138 0.000000 -0.000544 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910568681 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002791019 0.004363274 0.002071883 2 7 0.003418534 -0.007245820 -0.001677982 3 7 -0.002200501 0.007245803 -0.003107853 4 1 0.001460919 -0.004363344 0.003154203 5 1 -0.000128150 0.000105168 -0.000266982 6 1 0.000240217 -0.000105082 -0.000173269 ------------------------------------------------------------------- Cartesian Forces: Max 0.007245820 RMS 0.003303590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005964323 RMS 0.001977875 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 306 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45335 R2 0.00356 0.28050 R3 0.00222 0.00195 0.44235 R4 0.00782 0.00357 0.00222 0.45335 R5 0.00222 0.00195 -0.00318 0.00222 0.44235 A1 -0.00768 0.04039 -0.00175 -0.00768 -0.00175 A2 0.00429 -0.02343 0.01268 0.00429 0.01269 A3 0.00769 0.05471 0.00721 0.00770 0.00721 A4 -0.00768 0.04039 -0.00175 -0.00768 -0.00175 A5 0.00769 0.05469 0.00721 0.00770 0.00721 A6 0.00428 -0.02345 0.01268 0.00429 0.01269 D1 -0.01079 -0.04089 -0.00044 -0.01079 -0.00044 D2 -0.00039 -0.00379 0.00088 -0.00039 0.00087 D3 -0.00039 -0.00380 0.00088 -0.00039 0.00088 D4 0.01001 0.03330 0.00219 0.01001 0.00219 A1 A2 A3 A4 A5 A1 0.16210 A2 -0.01893 0.12589 A3 -0.01793 -0.04104 0.16519 A4 0.00210 -0.01893 -0.01793 0.16210 A5 -0.01794 -0.04105 0.00520 -0.01794 0.16520 A6 -0.01893 -0.03411 -0.04105 -0.01893 -0.04106 D1 0.00814 -0.01103 -0.00510 0.00814 -0.00510 D2 0.00267 -0.00465 0.00164 0.00267 0.00164 D3 0.00268 -0.00465 0.00164 0.00268 0.00164 D4 -0.00279 0.00172 0.00838 -0.00279 0.00838 A6 D1 D2 D3 D4 A6 0.12588 D1 -0.01102 0.01898 D2 -0.00465 0.00123 0.00319 D3 -0.00465 0.00123 0.00089 0.00319 D4 0.00172 -0.01421 0.00056 0.00055 0.01762 ITU= 0 Eigenvalues --- 0.01157 0.04490 0.13439 0.16000 0.16000 Eigenvalues --- 0.20017 0.34988 0.43894 0.44553 0.44553 Eigenvalues --- 0.465041000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.14872751D-06 EMin= 1.15666740D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00453647 RMS(Int)= 0.00002207 Iteration 2 RMS(Cart)= 0.00001846 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000735 Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92203 0.00018 0.00000 0.00001 0.00001 1.92204 R2 2.69863 0.00071 0.00000 -0.00002 -0.00002 2.69861 R3 1.90991 0.00023 0.00000 0.00015 0.00015 1.91006 R4 1.92203 0.00018 0.00000 0.00001 0.00001 1.92204 R5 1.90991 0.00023 0.00000 0.00015 0.00015 1.91006 A1 1.97532 -0.00077 0.00000 0.00235 0.00234 1.97767 A2 1.92761 -0.00172 0.00000 0.00366 0.00364 1.93125 A3 1.90391 -0.00088 0.00000 0.00207 0.00206 1.90597 A4 1.97532 -0.00077 0.00000 0.00235 0.00234 1.97767 A5 1.90392 -0.00088 0.00000 0.00207 0.00206 1.90598 A6 1.92761 -0.00172 0.00000 0.00366 0.00364 1.93125 D1 -0.95993 0.00596 0.00000 0.00000 -0.00000 -0.95993 D2 1.19347 0.00256 0.00000 0.00790 0.00790 1.20137 D3 1.19347 0.00256 0.00000 0.00790 0.00790 1.20137 D4 -2.93632 -0.00085 0.00000 0.01580 0.01580 -2.92051 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.009040 0.001800 NO RMS Displacement 0.004534 0.001200 NO Predicted change in Energy=-3.674549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.174849 -0.862264 1.345185 2 7 0 0.206701 -0.301372 0.587351 3 7 0 1.461313 0.301371 0.906653 4 1 0 1.434165 0.862263 1.754682 5 1 0 -0.447475 0.418338 0.312209 6 1 0 2.167433 -0.418336 0.977706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017100 0.000000 3 N 2.055087 1.428042 0.000000 4 H 2.393868 2.055086 1.017099 0.000000 5 H 1.667725 1.010759 2.002627 2.412129 0.000000 6 H 2.412135 2.002630 1.010758 1.667725 2.825005 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.8191549 24.7721468 23.8526520 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5571340956 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.31D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000856 0.000403 0.003365 Rot= 1.000000 -0.000026 0.000000 0.000104 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910572288 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002733572 0.004605005 0.002030041 2 7 0.003908799 -0.007194194 -0.001730192 3 7 -0.002606145 0.007194252 -0.003388171 4 1 0.001430481 -0.004605128 0.003090015 5 1 -0.000003611 -0.000002581 -0.000001795 6 1 0.000004048 0.000002646 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.007194252 RMS 0.003380162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006231768 RMS 0.002048728 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 306 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.61D-06 DEPred=-3.67D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 8.4853D-01 6.1537D-02 Trust test= 9.82D-01 RLast= 2.05D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45335 R2 0.00350 0.27999 R3 0.00217 0.00166 0.44222 R4 0.00783 0.00351 0.00217 0.45335 R5 0.00217 0.00166 -0.00331 0.00217 0.44221 A1 -0.00766 0.04040 -0.00177 -0.00766 -0.00177 A2 0.00431 -0.02336 0.01270 0.00431 0.01270 A3 0.00770 0.05468 0.00718 0.00770 0.00718 A4 -0.00766 0.04040 -0.00177 -0.00766 -0.00177 A5 0.00770 0.05466 0.00717 0.00770 0.00718 A6 0.00431 -0.02338 0.01270 0.00431 0.01270 D1 -0.01073 -0.04055 -0.00028 -0.01073 -0.00028 D2 -0.00034 -0.00363 0.00092 -0.00034 0.00092 D3 -0.00034 -0.00364 0.00092 -0.00035 0.00092 D4 0.01004 0.03329 0.00213 0.01004 0.00213 A1 A2 A3 A4 A5 A1 0.16213 A2 -0.01891 0.12590 A3 -0.01791 -0.04103 0.16520 A4 0.00213 -0.01891 -0.01792 0.16213 A5 -0.01792 -0.04103 0.00520 -0.01792 0.16520 A6 -0.01890 -0.03410 -0.04104 -0.01891 -0.04104 D1 0.00817 -0.01105 -0.00506 0.00817 -0.00506 D2 0.00271 -0.00464 0.00167 0.00271 0.00167 D3 0.00272 -0.00464 0.00167 0.00272 0.00167 D4 -0.00273 0.00176 0.00841 -0.00274 0.00840 A6 D1 D2 D3 D4 A6 0.12589 D1 -0.01104 0.01879 D2 -0.00464 0.00117 0.00321 D3 -0.00464 0.00118 0.00091 0.00321 D4 0.00176 -0.01414 0.00064 0.00064 0.01772 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01176 0.04430 0.13441 0.16000 0.16000 Eigenvalues --- 0.20017 0.34941 0.43875 0.44553 0.44553 Eigenvalues --- 0.464981000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17593324D-02 Quartic linear search produced a step of -0.00014. Iteration 1 RMS(Cart)= 0.00002866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92204 -0.00000 -0.00000 -0.00000 -0.00000 1.92204 R2 2.69861 -0.00000 0.00000 -0.00004 -0.00004 2.69857 R3 1.91006 0.00000 -0.00000 0.00000 0.00000 1.91006 R4 1.92204 -0.00000 -0.00000 -0.00000 -0.00000 1.92204 R5 1.91006 0.00000 -0.00000 0.00000 0.00000 1.91006 A1 1.97767 -0.00095 -0.00000 0.00004 0.00004 1.97771 A2 1.93125 -0.00175 -0.00000 -0.00004 -0.00004 1.93121 A3 1.90597 -0.00101 -0.00000 0.00003 0.00003 1.90601 A4 1.97767 -0.00095 -0.00000 0.00004 0.00004 1.97771 A5 1.90598 -0.00101 -0.00000 0.00003 0.00003 1.90601 A6 1.93125 -0.00175 -0.00000 -0.00004 -0.00004 1.93122 D1 -0.95993 0.00623 0.00000 0.00000 0.00000 -0.95993 D2 1.20137 0.00253 -0.00000 0.00001 0.00001 1.20138 D3 1.20137 0.00253 -0.00000 0.00001 0.00001 1.20138 D4 -2.92051 -0.00118 -0.00000 0.00002 0.00002 -2.92049 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000062 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.147625D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0108 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0108 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.3119 -DE/DX = -0.0009 ! ! A2 A(1,2,5) 110.6525 -DE/DX = -0.0018 ! ! A3 A(3,2,5) 109.2043 -DE/DX = -0.001 ! ! A4 A(2,3,4) 113.3119 -DE/DX = -0.0009 ! ! A5 A(2,3,6) 109.2045 -DE/DX = -0.001 ! ! A6 A(4,3,6) 110.6527 -DE/DX = -0.0018 ! ! D1 D(1,2,3,4) -55.0001 -DE/DX = 0.0062 ! ! D2 D(1,2,3,6) 68.8336 -DE/DX = 0.0025 ! ! D3 D(5,2,3,4) 68.8333 -DE/DX = 0.0025 ! ! D4 D(5,2,3,6) -167.333 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00287100 RMS(Int)= 0.00279247 Iteration 2 RMS(Cart)= 0.00001392 RMS(Int)= 0.00279244 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00279244 Iteration 1 RMS(Cart)= 0.00110098 RMS(Int)= 0.00107433 Iteration 2 RMS(Cart)= 0.00042350 RMS(Int)= 0.00119487 Iteration 3 RMS(Cart)= 0.00016314 RMS(Int)= 0.00129574 Iteration 4 RMS(Cart)= 0.00006288 RMS(Int)= 0.00134068 Iteration 5 RMS(Cart)= 0.00002424 RMS(Int)= 0.00135880 Iteration 6 RMS(Cart)= 0.00000935 RMS(Int)= 0.00136590 Iteration 7 RMS(Cart)= 0.00000360 RMS(Int)= 0.00136865 Iteration 8 RMS(Cart)= 0.00000139 RMS(Int)= 0.00136971 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00137012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.173953 -0.857239 1.348129 2 7 0 0.207972 -0.303045 0.585571 3 7 0 1.461048 0.303043 0.904481 4 1 0 1.431971 0.857238 1.756840 5 1 0 -0.446470 0.416970 0.311852 6 1 0 2.166721 -0.416967 0.976912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017101 0.000000 3 N 2.053365 1.428021 0.000000 4 H 2.384422 2.053363 1.017100 0.000000 5 H 1.664855 1.010760 2.000702 2.410470 0.000000 6 H 2.410477 2.000705 1.010760 1.664856 2.822502 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6266103 24.7807113 23.8867989 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5664012828 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.27D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000635 -0.002127 -0.002489 Rot= 1.000000 0.000140 0.000000 -0.000550 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910741621 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002689239 0.004196849 0.001945907 2 7 0.003272404 -0.006983570 -0.001560650 3 7 -0.002128246 0.006983542 -0.002934997 4 1 0.001431768 -0.004196898 0.002994895 5 1 -0.000127413 0.000103083 -0.000269400 6 1 0.000240726 -0.000103005 -0.000175756 ------------------------------------------------------------------- Cartesian Forces: Max 0.006983570 RMS 0.003173609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005712408 RMS 0.001896507 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 307 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45335 R2 0.00350 0.27999 R3 0.00217 0.00166 0.44222 R4 0.00783 0.00351 0.00217 0.45335 R5 0.00217 0.00166 -0.00331 0.00217 0.44221 A1 -0.00766 0.04040 -0.00177 -0.00766 -0.00177 A2 0.00431 -0.02336 0.01270 0.00431 0.01270 A3 0.00770 0.05468 0.00718 0.00770 0.00718 A4 -0.00766 0.04040 -0.00177 -0.00766 -0.00177 A5 0.00770 0.05466 0.00717 0.00770 0.00718 A6 0.00431 -0.02338 0.01270 0.00431 0.01270 D1 -0.01073 -0.04055 -0.00028 -0.01073 -0.00028 D2 -0.00034 -0.00363 0.00092 -0.00034 0.00092 D3 -0.00034 -0.00364 0.00092 -0.00035 0.00092 D4 0.01004 0.03329 0.00213 0.01004 0.00213 A1 A2 A3 A4 A5 A1 0.16213 A2 -0.01891 0.12590 A3 -0.01791 -0.04103 0.16520 A4 0.00213 -0.01891 -0.01792 0.16213 A5 -0.01792 -0.04103 0.00520 -0.01792 0.16520 A6 -0.01890 -0.03410 -0.04104 -0.01891 -0.04104 D1 0.00817 -0.01105 -0.00506 0.00817 -0.00506 D2 0.00271 -0.00464 0.00167 0.00271 0.00167 D3 0.00272 -0.00464 0.00167 0.00272 0.00167 D4 -0.00273 0.00176 0.00841 -0.00274 0.00840 A6 D1 D2 D3 D4 A6 0.12589 D1 -0.01104 0.01879 D2 -0.00464 0.00117 0.00321 D3 -0.00464 0.00118 0.00091 0.00321 D4 0.00176 -0.01414 0.00064 0.00064 0.01772 ITU= 0 Eigenvalues --- 0.01177 0.04506 0.13431 0.16000 0.16000 Eigenvalues --- 0.20018 0.34952 0.43874 0.44553 0.44553 Eigenvalues --- 0.464981000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.13208003D-06 EMin= 1.17683841D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00447614 RMS(Int)= 0.00002141 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000712 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000712 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92204 0.00018 0.00000 0.00001 0.00001 1.92205 R2 2.69857 0.00071 0.00000 0.00004 0.00004 2.69860 R3 1.91006 0.00023 0.00000 0.00016 0.00016 1.91022 R4 1.92204 0.00018 0.00000 0.00001 0.00001 1.92205 R5 1.91006 0.00023 0.00000 0.00015 0.00015 1.91022 A1 1.97504 -0.00074 0.00000 0.00231 0.00231 1.97735 A2 1.92628 -0.00165 0.00000 0.00362 0.00361 1.92989 A3 1.90317 -0.00084 0.00000 0.00204 0.00203 1.90521 A4 1.97504 -0.00074 0.00000 0.00231 0.00231 1.97735 A5 1.90318 -0.00084 0.00000 0.00204 0.00203 1.90521 A6 1.92628 -0.00165 0.00000 0.00362 0.00361 1.92989 D1 -0.94248 0.00571 0.00000 0.00000 -0.00000 -0.94248 D2 1.20847 0.00246 0.00000 0.00779 0.00779 1.21626 D3 1.20847 0.00246 0.00000 0.00778 0.00779 1.21625 D4 -2.92377 -0.00080 0.00000 0.01557 0.01558 -2.90819 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.008897 0.001800 NO RMS Displacement 0.004474 0.001200 NO Predicted change in Energy=-3.659837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.176914 -0.857359 1.349331 2 7 0 0.207146 -0.302722 0.588162 3 7 0 1.460534 0.302720 0.907153 4 1 0 1.433997 0.857358 1.759311 5 1 0 -0.446278 0.415518 0.307144 6 1 0 2.168803 -0.415516 0.972685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017104 0.000000 3 N 2.054882 1.428040 0.000000 4 H 2.388173 2.054881 1.017104 0.000000 5 H 1.667011 1.010842 2.002166 2.416494 0.000000 6 H 2.416501 2.002169 1.010842 1.667012 2.823510 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.8011984 24.7561229 23.8729570 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5578380509 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.31D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000844 0.000415 0.003315 Rot= 1.000000 -0.000027 0.000000 0.000107 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910745215 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002631636 0.004436563 0.001903062 2 7 0.003769122 -0.006929506 -0.001612990 3 7 -0.002539485 0.006929559 -0.003218493 4 1 0.001401664 -0.004436675 0.002929737 5 1 -0.000003351 -0.000002310 -0.000001521 6 1 0.000003686 0.000002369 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.006929559 RMS 0.003249914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005978413 RMS 0.001966305 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 307 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.59D-06 DEPred=-3.66D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 8.4853D-01 6.0675D-02 Trust test= 9.82D-01 RLast= 2.02D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45335 R2 0.00343 0.27945 R3 0.00212 0.00137 0.44208 R4 0.00783 0.00344 0.00212 0.45335 R5 0.00212 0.00137 -0.00344 0.00212 0.44208 A1 -0.00764 0.04041 -0.00180 -0.00764 -0.00180 A2 0.00433 -0.02330 0.01271 0.00433 0.01272 A3 0.00771 0.05467 0.00715 0.00772 0.00716 A4 -0.00764 0.04041 -0.00180 -0.00764 -0.00180 A5 0.00771 0.05466 0.00715 0.00771 0.00715 A6 0.00433 -0.02331 0.01271 0.00433 0.01272 D1 -0.01067 -0.04023 -0.00014 -0.01068 -0.00013 D2 -0.00030 -0.00347 0.00097 -0.00030 0.00097 D3 -0.00030 -0.00348 0.00097 -0.00030 0.00097 D4 0.01007 0.03327 0.00207 0.01007 0.00207 A1 A2 A3 A4 A5 A1 0.16217 A2 -0.01888 0.12591 A3 -0.01789 -0.04101 0.16521 A4 0.00217 -0.01889 -0.01789 0.16217 A5 -0.01790 -0.04102 0.00522 -0.01790 0.16522 A6 -0.01888 -0.03409 -0.04102 -0.01888 -0.04103 D1 0.00819 -0.01106 -0.00504 0.00819 -0.00504 D2 0.00276 -0.00463 0.00171 0.00276 0.00171 D3 0.00276 -0.00463 0.00170 0.00276 0.00170 D4 -0.00267 0.00181 0.00845 -0.00267 0.00844 A6 D1 D2 D3 D4 A6 0.12590 D1 -0.01106 0.01863 D2 -0.00463 0.00112 0.00322 D3 -0.00463 0.00113 0.00092 0.00322 D4 0.00180 -0.01408 0.00072 0.00072 0.01782 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01196 0.04447 0.13431 0.16000 0.16000 Eigenvalues --- 0.20016 0.34906 0.43855 0.44553 0.44553 Eigenvalues --- 0.464911000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19649397D-02 Quartic linear search produced a step of -0.00093. Iteration 1 RMS(Cart)= 0.00002532 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 R2 2.69860 -0.00000 -0.00000 -0.00004 -0.00004 2.69857 R3 1.91022 0.00000 -0.00000 0.00000 0.00000 1.91022 R4 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 R5 1.91022 0.00000 -0.00000 0.00000 0.00000 1.91022 A1 1.97735 -0.00091 -0.00000 0.00004 0.00004 1.97739 A2 1.92989 -0.00169 -0.00000 -0.00003 -0.00004 1.92985 A3 1.90521 -0.00097 -0.00000 0.00003 0.00003 1.90524 A4 1.97735 -0.00091 -0.00000 0.00004 0.00004 1.97739 A5 1.90521 -0.00097 -0.00000 0.00003 0.00003 1.90524 A6 1.92989 -0.00169 -0.00000 -0.00003 -0.00004 1.92985 D1 -0.94248 0.00598 0.00000 0.00000 0.00000 -0.94248 D2 1.21626 0.00243 -0.00001 0.00001 -0.00000 1.21626 D3 1.21625 0.00243 -0.00001 0.00001 -0.00000 1.21625 D4 -2.90819 -0.00112 -0.00001 0.00001 -0.00000 -2.90819 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000055 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-1.062472D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0108 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0108 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.2937 -DE/DX = -0.0009 ! ! A2 A(1,2,5) 110.5745 -DE/DX = -0.0017 ! ! A3 A(3,2,5) 109.1603 -DE/DX = -0.001 ! ! A4 A(2,3,4) 113.2937 -DE/DX = -0.0009 ! ! A5 A(2,3,6) 109.1606 -DE/DX = -0.001 ! ! A6 A(4,3,6) 110.5747 -DE/DX = -0.0017 ! ! D1 D(1,2,3,4) -54.0001 -DE/DX = 0.006 ! ! D2 D(1,2,3,6) 69.6866 -DE/DX = 0.0024 ! ! D3 D(5,2,3,4) 69.6862 -DE/DX = 0.0024 ! ! D4 D(5,2,3,6) -166.627 -DE/DX = -0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00286446 RMS(Int)= 0.00279445 Iteration 2 RMS(Cart)= 0.00001398 RMS(Int)= 0.00279442 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00279442 Iteration 1 RMS(Cart)= 0.00110001 RMS(Int)= 0.00107662 Iteration 2 RMS(Cart)= 0.00042372 RMS(Int)= 0.00119748 Iteration 3 RMS(Cart)= 0.00016346 RMS(Int)= 0.00129876 Iteration 4 RMS(Cart)= 0.00006309 RMS(Int)= 0.00134397 Iteration 5 RMS(Cart)= 0.00002436 RMS(Int)= 0.00136221 Iteration 6 RMS(Cart)= 0.00000940 RMS(Int)= 0.00136937 Iteration 7 RMS(Cart)= 0.00000363 RMS(Int)= 0.00137215 Iteration 8 RMS(Cart)= 0.00000140 RMS(Int)= 0.00137323 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00137364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.176030 -0.852321 1.352234 2 7 0 0.208421 -0.304409 0.586405 3 7 0 1.460254 0.304407 0.905000 4 1 0 1.431833 0.852320 1.761438 5 1 0 -0.445282 0.414131 0.306802 6 1 0 2.168093 -0.414129 0.971908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017106 0.000000 3 N 2.053159 1.428022 0.000000 4 H 2.378754 2.053158 1.017105 0.000000 5 H 1.664129 1.010844 2.000237 2.414857 0.000000 6 H 2.414864 2.000241 1.010844 1.664130 2.821012 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6091413 24.7647726 23.9069467 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5670785194 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.27D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000628 -0.002151 -0.002464 Rot= 1.000000 0.000141 -0.000000 -0.000556 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910907502 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002585979 0.004027379 0.001823056 2 7 0.003123520 -0.006716362 -0.001446590 3 7 -0.002052007 0.006716336 -0.002763695 4 1 0.001399824 -0.004027421 0.002837628 5 1 -0.000126642 0.000100957 -0.000271987 6 1 0.000241285 -0.000100889 -0.000178411 ------------------------------------------------------------------- Cartesian Forces: Max 0.006716362 RMS 0.003042105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005458879 RMS 0.001814662 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 308 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45335 R2 0.00343 0.27945 R3 0.00212 0.00137 0.44208 R4 0.00783 0.00344 0.00212 0.45335 R5 0.00212 0.00137 -0.00344 0.00212 0.44208 A1 -0.00764 0.04041 -0.00180 -0.00764 -0.00180 A2 0.00433 -0.02330 0.01271 0.00433 0.01272 A3 0.00771 0.05467 0.00715 0.00772 0.00716 A4 -0.00764 0.04041 -0.00180 -0.00764 -0.00180 A5 0.00771 0.05466 0.00715 0.00771 0.00715 A6 0.00433 -0.02331 0.01271 0.00433 0.01272 D1 -0.01067 -0.04023 -0.00014 -0.01068 -0.00013 D2 -0.00030 -0.00347 0.00097 -0.00030 0.00097 D3 -0.00030 -0.00348 0.00097 -0.00030 0.00097 D4 0.01007 0.03327 0.00207 0.01007 0.00207 A1 A2 A3 A4 A5 A1 0.16217 A2 -0.01888 0.12591 A3 -0.01789 -0.04101 0.16521 A4 0.00217 -0.01889 -0.01789 0.16217 A5 -0.01790 -0.04102 0.00522 -0.01790 0.16522 A6 -0.01888 -0.03409 -0.04102 -0.01888 -0.04103 D1 0.00819 -0.01106 -0.00504 0.00819 -0.00504 D2 0.00276 -0.00463 0.00171 0.00276 0.00171 D3 0.00276 -0.00463 0.00170 0.00276 0.00170 D4 -0.00267 0.00181 0.00845 -0.00267 0.00844 A6 D1 D2 D3 D4 A6 0.12590 D1 -0.01106 0.01863 D2 -0.00463 0.00112 0.00322 D3 -0.00463 0.00113 0.00092 0.00322 D4 0.00180 -0.01408 0.00072 0.00072 0.01782 ITU= 0 Eigenvalues --- 0.01197 0.04523 0.13421 0.16000 0.16000 Eigenvalues --- 0.20017 0.34916 0.43855 0.44553 0.44553 Eigenvalues --- 0.464911000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.12776935D-06 EMin= 1.19743762D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00442120 RMS(Int)= 0.00002082 Iteration 2 RMS(Cart)= 0.00001743 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000691 Iteration 1 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92205 0.00018 0.00000 0.00000 0.00000 1.92206 R2 2.69857 0.00072 0.00000 0.00009 0.00009 2.69866 R3 1.91022 0.00023 0.00000 0.00016 0.00016 1.91038 R4 1.92205 0.00018 0.00000 0.00000 0.00000 1.92205 R5 1.91022 0.00023 0.00000 0.00016 0.00016 1.91038 A1 1.97472 -0.00070 0.00000 0.00228 0.00227 1.97699 A2 1.92490 -0.00158 0.00000 0.00359 0.00358 1.92848 A3 1.90240 -0.00079 0.00000 0.00202 0.00201 1.90441 A4 1.97472 -0.00070 0.00000 0.00228 0.00227 1.97699 A5 1.90241 -0.00079 0.00000 0.00202 0.00201 1.90442 A6 1.92490 -0.00158 0.00000 0.00359 0.00358 1.92848 D1 -0.92503 0.00546 0.00000 0.00000 -0.00000 -0.92503 D2 1.22336 0.00236 0.00000 0.00768 0.00769 1.23104 D3 1.22335 0.00236 0.00000 0.00768 0.00769 1.23103 D4 -2.91145 -0.00075 0.00000 0.01537 0.01537 -2.89608 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.008766 0.001800 NO RMS Displacement 0.004419 0.001200 NO Predicted change in Energy=-3.651707D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.178969 -0.852436 1.353412 2 7 0 0.207587 -0.304083 0.588956 3 7 0 1.459767 0.304080 0.907640 4 1 0 1.433850 0.852435 1.763877 5 1 0 -0.445082 0.412681 0.302163 6 1 0 2.170135 -0.412678 0.967738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017108 0.000000 3 N 2.054677 1.428068 0.000000 4 H 2.382489 2.054677 1.017107 0.000000 5 H 1.666271 1.010929 2.001711 2.420822 0.000000 6 H 2.420830 2.001715 1.010929 1.666273 2.821979 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.7802615 24.7395857 23.8926707 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5581616019 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.32D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000832 0.000428 0.003270 Rot= 1.000000 -0.000028 0.000000 0.000111 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.910911089 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002528398 0.004265388 0.001779298 2 7 0.003626948 -0.006660396 -0.001499301 3 7 -0.002468956 0.006660445 -0.003050702 4 1 0.001370166 -0.004265493 0.002771666 5 1 -0.000003111 -0.000002053 -0.000001261 6 1 0.000003350 0.000002109 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.006660445 RMS 0.003118349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005723874 RMS 0.001883461 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 308 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.59D-06 DEPred=-3.65D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 8.4853D-01 5.9893D-02 Trust test= 9.82D-01 RLast= 2.00D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45335 R2 0.00336 0.27888 R3 0.00207 0.00107 0.44196 R4 0.00783 0.00337 0.00206 0.45335 R5 0.00206 0.00107 -0.00357 0.00206 0.44195 A1 -0.00761 0.04043 -0.00182 -0.00762 -0.00182 A2 0.00435 -0.02324 0.01273 0.00435 0.01273 A3 0.00773 0.05468 0.00714 0.00773 0.00714 A4 -0.00761 0.04043 -0.00182 -0.00762 -0.00182 A5 0.00773 0.05467 0.00713 0.00773 0.00714 A6 0.00435 -0.02325 0.01273 0.00435 0.01273 D1 -0.01062 -0.03992 0.00000 -0.01063 0.00001 D2 -0.00026 -0.00333 0.00101 -0.00026 0.00101 D3 -0.00026 -0.00333 0.00101 -0.00026 0.00101 D4 0.01010 0.03326 0.00201 0.01010 0.00201 A1 A2 A3 A4 A5 A1 0.16221 A2 -0.01886 0.12592 A3 -0.01786 -0.04099 0.16524 A4 0.00221 -0.01886 -0.01786 0.16221 A5 -0.01787 -0.04100 0.00524 -0.01787 0.16524 A6 -0.01886 -0.03409 -0.04100 -0.01886 -0.04101 D1 0.00821 -0.01108 -0.00502 0.00821 -0.00502 D2 0.00280 -0.00462 0.00174 0.00280 0.00174 D3 0.00281 -0.00462 0.00173 0.00281 0.00173 D4 -0.00261 0.00185 0.00849 -0.00261 0.00849 A6 D1 D2 D3 D4 A6 0.12591 D1 -0.01108 0.01848 D2 -0.00462 0.00107 0.00323 D3 -0.00462 0.00108 0.00093 0.00323 D4 0.00184 -0.01403 0.00080 0.00079 0.01792 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01217 0.04465 0.13420 0.16000 0.16000 Eigenvalues --- 0.20014 0.34871 0.43836 0.44553 0.44553 Eigenvalues --- 0.464851000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21743841D-02 Quartic linear search produced a step of -0.00165. Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92206 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 R2 2.69866 -0.00000 -0.00000 -0.00003 -0.00003 2.69863 R3 1.91038 0.00000 -0.00000 0.00000 0.00000 1.91038 R4 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 R5 1.91038 0.00000 -0.00000 0.00000 0.00000 1.91038 A1 1.97699 -0.00087 -0.00000 0.00004 0.00003 1.97702 A2 1.92848 -0.00162 -0.00001 -0.00003 -0.00004 1.92844 A3 1.90441 -0.00093 -0.00000 0.00003 0.00002 1.90443 A4 1.97699 -0.00087 -0.00000 0.00004 0.00003 1.97702 A5 1.90442 -0.00093 -0.00000 0.00003 0.00002 1.90444 A6 1.92848 -0.00162 -0.00001 -0.00003 -0.00004 1.92845 D1 -0.92503 0.00572 0.00000 0.00000 0.00000 -0.92503 D2 1.23104 0.00233 -0.00001 0.00000 -0.00001 1.23104 D3 1.23103 0.00233 -0.00001 0.00000 -0.00001 1.23103 D4 -2.89608 -0.00107 -0.00003 0.00001 -0.00002 -2.89610 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-9.850324D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4281 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0109 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0109 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.2732 -DE/DX = -0.0009 ! ! A2 A(1,2,5) 110.4938 -DE/DX = -0.0016 ! ! A3 A(3,2,5) 109.1147 -DE/DX = -0.0009 ! ! A4 A(2,3,4) 113.2732 -DE/DX = -0.0009 ! ! A5 A(2,3,6) 109.115 -DE/DX = -0.0009 ! ! A6 A(4,3,6) 110.494 -DE/DX = -0.0016 ! ! D1 D(1,2,3,4) -53.0001 -DE/DX = 0.0057 ! ! D2 D(1,2,3,6) 70.5336 -DE/DX = 0.0023 ! ! D3 D(5,2,3,4) 70.5331 -DE/DX = 0.0023 ! ! D4 D(5,2,3,6) -165.9332 -DE/DX = -0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00285782 RMS(Int)= 0.00279653 Iteration 2 RMS(Cart)= 0.00001403 RMS(Int)= 0.00279650 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00279650 Iteration 1 RMS(Cart)= 0.00109907 RMS(Int)= 0.00107902 Iteration 2 RMS(Cart)= 0.00042398 RMS(Int)= 0.00120021 Iteration 3 RMS(Cart)= 0.00016380 RMS(Int)= 0.00130193 Iteration 4 RMS(Cart)= 0.00006332 RMS(Int)= 0.00134741 Iteration 5 RMS(Cart)= 0.00002448 RMS(Int)= 0.00136579 Iteration 6 RMS(Cart)= 0.00000947 RMS(Int)= 0.00137302 Iteration 7 RMS(Cart)= 0.00000366 RMS(Int)= 0.00137583 Iteration 8 RMS(Cart)= 0.00000142 RMS(Int)= 0.00137692 Iteration 9 RMS(Cart)= 0.00000055 RMS(Int)= 0.00137734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.178097 -0.847384 1.356273 2 7 0 0.208867 -0.305785 0.587221 3 7 0 1.459473 0.305783 0.905504 4 1 0 1.431717 0.847384 1.765974 5 1 0 -0.444096 0.411276 0.301835 6 1 0 2.169425 -0.411273 0.966979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017110 0.000000 3 N 2.052954 1.428052 0.000000 4 H 2.373097 2.052953 1.017109 0.000000 5 H 1.663376 1.010931 1.999779 2.419208 0.000000 6 H 2.419215 1.999783 1.010931 1.663377 2.819485 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.5887631 24.7483247 23.9265000 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5673774045 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.28D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000622 -0.002174 -0.002438 Rot= 1.000000 0.000143 -0.000000 -0.000562 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911066292 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002481433 0.003855230 0.001703530 2 7 0.002972185 -0.006444821 -0.001335991 3 7 -0.001971964 0.006444807 -0.002594254 4 1 0.001365160 -0.003855279 0.002682672 5 1 -0.000125835 0.000098791 -0.000274732 6 1 0.000241887 -0.000098728 -0.000181224 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444821 RMS 0.002909342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005204220 RMS 0.001732500 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 309 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45335 R2 0.00336 0.27888 R3 0.00207 0.00107 0.44196 R4 0.00783 0.00337 0.00206 0.45335 R5 0.00206 0.00107 -0.00357 0.00206 0.44195 A1 -0.00761 0.04043 -0.00182 -0.00762 -0.00182 A2 0.00435 -0.02324 0.01273 0.00435 0.01273 A3 0.00773 0.05468 0.00714 0.00773 0.00714 A4 -0.00761 0.04043 -0.00182 -0.00762 -0.00182 A5 0.00773 0.05467 0.00713 0.00773 0.00714 A6 0.00435 -0.02325 0.01273 0.00435 0.01273 D1 -0.01062 -0.03992 0.00000 -0.01063 0.00001 D2 -0.00026 -0.00333 0.00101 -0.00026 0.00101 D3 -0.00026 -0.00333 0.00101 -0.00026 0.00101 D4 0.01010 0.03326 0.00201 0.01010 0.00201 A1 A2 A3 A4 A5 A1 0.16221 A2 -0.01886 0.12592 A3 -0.01786 -0.04099 0.16524 A4 0.00221 -0.01886 -0.01786 0.16221 A5 -0.01787 -0.04100 0.00524 -0.01787 0.16524 A6 -0.01886 -0.03409 -0.04100 -0.01886 -0.04101 D1 0.00821 -0.01108 -0.00502 0.00821 -0.00502 D2 0.00280 -0.00462 0.00174 0.00280 0.00174 D3 0.00281 -0.00462 0.00173 0.00281 0.00173 D4 -0.00261 0.00185 0.00849 -0.00261 0.00849 A6 D1 D2 D3 D4 A6 0.12591 D1 -0.01108 0.01848 D2 -0.00462 0.00107 0.00323 D3 -0.00462 0.00108 0.00093 0.00323 D4 0.00184 -0.01403 0.00080 0.00079 0.01792 ITU= 0 Eigenvalues --- 0.01218 0.04541 0.13410 0.16000 0.16000 Eigenvalues --- 0.20015 0.34882 0.43836 0.44553 0.44553 Eigenvalues --- 0.464851000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.13474363D-06 EMin= 1.21842586D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00437125 RMS(Int)= 0.00002029 Iteration 2 RMS(Cart)= 0.00001699 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000672 Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92206 0.00018 0.00000 0.00000 0.00000 1.92206 R2 2.69863 0.00073 0.00000 0.00014 0.00014 2.69876 R3 1.91038 0.00023 0.00000 0.00016 0.00016 1.91055 R4 1.92206 0.00018 0.00000 0.00000 0.00000 1.92206 R5 1.91038 0.00023 0.00000 0.00016 0.00016 1.91055 A1 1.97436 -0.00066 0.00000 0.00224 0.00224 1.97659 A2 1.92347 -0.00152 0.00000 0.00357 0.00355 1.92703 A3 1.90160 -0.00075 0.00000 0.00200 0.00199 1.90359 A4 1.97436 -0.00066 0.00000 0.00224 0.00224 1.97659 A5 1.90160 -0.00075 0.00000 0.00200 0.00199 1.90359 A6 1.92348 -0.00152 0.00000 0.00357 0.00356 1.92703 D1 -0.90757 0.00520 0.00000 0.00000 -0.00000 -0.90757 D2 1.23814 0.00226 0.00000 0.00759 0.00759 1.24573 D3 1.23813 0.00226 0.00000 0.00759 0.00759 1.24572 D4 -2.89935 -0.00069 0.00000 0.01518 0.01519 -2.88416 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.008645 0.001800 NO RMS Displacement 0.004369 0.001200 NO Predicted change in Energy=-3.649587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.181016 -0.847495 1.357430 2 7 0 0.208025 -0.305455 0.589735 3 7 0 1.459010 0.305452 0.908115 4 1 0 1.433728 0.847494 1.768385 5 1 0 -0.443887 0.409825 0.297260 6 1 0 2.171429 -0.409823 0.962860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017111 0.000000 3 N 2.054472 1.428124 0.000000 4 H 2.376819 2.054472 1.017110 0.000000 5 H 1.665507 1.011017 2.001263 2.425118 0.000000 6 H 2.425127 2.001268 1.011017 1.665509 2.820412 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.7566382 24.7225606 23.9118056 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5581219533 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.32D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000822 0.000441 0.003229 Rot= 1.000000 -0.000029 0.000000 0.000114 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911069878 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002424041 0.004091824 0.001658931 2 7 0.003482561 -0.006387457 -0.001389284 3 7 -0.002394728 0.006387507 -0.002885071 4 1 0.001336058 -0.004091929 0.002616050 5 1 -0.000002888 -0.000001809 -0.000001016 6 1 0.000003038 0.000001865 0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.006387507 RMS 0.002985709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005468598 RMS 0.001800333 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 309 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.59D-06 DEPred=-3.65D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 8.4853D-01 5.9184D-02 Trust test= 9.82D-01 RLast= 1.97D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45335 R2 0.00329 0.27829 R3 0.00202 0.00078 0.44183 R4 0.00783 0.00330 0.00201 0.45335 R5 0.00201 0.00078 -0.00370 0.00201 0.44182 A1 -0.00759 0.04046 -0.00184 -0.00759 -0.00184 A2 0.00437 -0.02317 0.01274 0.00437 0.01274 A3 0.00775 0.05471 0.00712 0.00775 0.00713 A4 -0.00759 0.04046 -0.00183 -0.00759 -0.00184 A5 0.00775 0.05470 0.00712 0.00775 0.00713 A6 0.00437 -0.02319 0.01274 0.00437 0.01275 D1 -0.01058 -0.03963 0.00014 -0.01058 0.00014 D2 -0.00022 -0.00319 0.00105 -0.00022 0.00105 D3 -0.00022 -0.00319 0.00105 -0.00023 0.00105 D4 0.01013 0.03324 0.00196 0.01013 0.00196 A1 A2 A3 A4 A5 A1 0.16226 A2 -0.01884 0.12593 A3 -0.01782 -0.04097 0.16527 A4 0.00226 -0.01884 -0.01782 0.16226 A5 -0.01783 -0.04098 0.00527 -0.01783 0.16527 A6 -0.01883 -0.03408 -0.04098 -0.01884 -0.04099 D1 0.00822 -0.01110 -0.00502 0.00822 -0.00502 D2 0.00284 -0.00461 0.00177 0.00284 0.00177 D3 0.00285 -0.00461 0.00176 0.00285 0.00176 D4 -0.00253 0.00189 0.00855 -0.00254 0.00855 A6 D1 D2 D3 D4 A6 0.12592 D1 -0.01110 0.01834 D2 -0.00461 0.00102 0.00325 D3 -0.00461 0.00103 0.00095 0.00325 D4 0.00188 -0.01399 0.00087 0.00087 0.01802 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01239 0.04484 0.13408 0.16000 0.16000 Eigenvalues --- 0.20011 0.34838 0.43818 0.44553 0.44553 Eigenvalues --- 0.464791000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.23873170D-02 Quartic linear search produced a step of -0.00231. Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92206 -0.00000 -0.00000 -0.00000 -0.00000 1.92206 R2 2.69876 -0.00000 -0.00000 -0.00002 -0.00003 2.69874 R3 1.91055 0.00000 -0.00000 0.00000 0.00000 1.91055 R4 1.92206 -0.00000 -0.00000 -0.00000 -0.00000 1.92206 R5 1.91055 0.00000 -0.00000 0.00000 0.00000 1.91055 A1 1.97659 -0.00083 -0.00001 0.00003 0.00003 1.97662 A2 1.92703 -0.00155 -0.00001 -0.00003 -0.00004 1.92699 A3 1.90359 -0.00089 -0.00000 0.00002 0.00002 1.90360 A4 1.97659 -0.00083 -0.00001 0.00003 0.00003 1.97662 A5 1.90359 -0.00089 -0.00000 0.00002 0.00002 1.90361 A6 1.92703 -0.00155 -0.00001 -0.00003 -0.00004 1.92699 D1 -0.90757 0.00547 0.00000 0.00000 0.00000 -0.90757 D2 1.24573 0.00222 -0.00002 0.00000 -0.00002 1.24571 D3 1.24572 0.00222 -0.00002 0.00000 -0.00002 1.24570 D4 -2.88416 -0.00102 -0.00004 0.00000 -0.00003 -2.88419 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-9.143087D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4281 -DE/DX = 0.0 ! ! R3 R(2,5) 1.011 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.011 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.2505 -DE/DX = -0.0008 ! ! A2 A(1,2,5) 110.4107 -DE/DX = -0.0016 ! ! A3 A(3,2,5) 109.0674 -DE/DX = -0.0009 ! ! A4 A(2,3,4) 113.2505 -DE/DX = -0.0008 ! ! A5 A(2,3,6) 109.0678 -DE/DX = -0.0009 ! ! A6 A(4,3,6) 110.4109 -DE/DX = -0.0016 ! ! D1 D(1,2,3,4) -52.0001 -DE/DX = 0.0055 ! ! D2 D(1,2,3,6) 71.3751 -DE/DX = 0.0022 ! ! D3 D(5,2,3,4) 71.3745 -DE/DX = 0.0022 ! ! D4 D(5,2,3,6) -165.2503 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00285109 RMS(Int)= 0.00279869 Iteration 2 RMS(Cart)= 0.00001409 RMS(Int)= 0.00279866 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00279866 Iteration 1 RMS(Cart)= 0.00109815 RMS(Int)= 0.00108152 Iteration 2 RMS(Cart)= 0.00042428 RMS(Int)= 0.00120305 Iteration 3 RMS(Cart)= 0.00016416 RMS(Int)= 0.00130524 Iteration 4 RMS(Cart)= 0.00006355 RMS(Int)= 0.00135100 Iteration 5 RMS(Cart)= 0.00002461 RMS(Int)= 0.00136953 Iteration 6 RMS(Cart)= 0.00000953 RMS(Int)= 0.00137682 Iteration 7 RMS(Cart)= 0.00000369 RMS(Int)= 0.00137966 Iteration 8 RMS(Cart)= 0.00000143 RMS(Int)= 0.00138076 Iteration 9 RMS(Cart)= 0.00000055 RMS(Int)= 0.00138119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.180157 -0.842430 1.360249 2 7 0 0.209309 -0.307171 0.588023 3 7 0 1.458701 0.307169 0.905997 4 1 0 1.431625 0.842429 1.770451 5 1 0 -0.442910 0.408401 0.296947 6 1 0 2.170721 -0.408399 0.962118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017113 0.000000 3 N 2.052748 1.428111 0.000000 4 H 2.367458 2.052748 1.017112 0.000000 5 H 1.662597 1.011019 1.999329 2.423526 0.000000 6 H 2.423534 1.999333 1.011019 1.662599 2.817922 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.5657638 24.7313931 23.9454709 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5673149260 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.28D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000615 -0.002197 -0.002412 Rot= 1.000000 0.000144 -0.000000 -0.000568 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911217970 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002375788 0.003680758 0.001587510 2 7 0.002818694 -0.006169544 -0.001229021 3 7 -0.001888292 0.006169552 -0.002426959 4 1 0.001327851 -0.003680825 0.002530275 5 1 -0.000124991 0.000096581 -0.000277621 6 1 0.000242526 -0.000096522 -0.000184185 ------------------------------------------------------------------- Cartesian Forces: Max 0.006169552 RMS 0.002775573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004948884 RMS 0.001650174 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 310 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45335 R2 0.00329 0.27829 R3 0.00202 0.00078 0.44183 R4 0.00783 0.00330 0.00201 0.45335 R5 0.00201 0.00078 -0.00370 0.00201 0.44182 A1 -0.00759 0.04046 -0.00184 -0.00759 -0.00184 A2 0.00437 -0.02317 0.01274 0.00437 0.01274 A3 0.00775 0.05471 0.00712 0.00775 0.00713 A4 -0.00759 0.04046 -0.00183 -0.00759 -0.00184 A5 0.00775 0.05470 0.00712 0.00775 0.00713 A6 0.00437 -0.02319 0.01274 0.00437 0.01275 D1 -0.01058 -0.03963 0.00014 -0.01058 0.00014 D2 -0.00022 -0.00319 0.00105 -0.00022 0.00105 D3 -0.00022 -0.00319 0.00105 -0.00023 0.00105 D4 0.01013 0.03324 0.00196 0.01013 0.00196 A1 A2 A3 A4 A5 A1 0.16226 A2 -0.01884 0.12593 A3 -0.01782 -0.04097 0.16527 A4 0.00226 -0.01884 -0.01782 0.16226 A5 -0.01783 -0.04098 0.00527 -0.01783 0.16527 A6 -0.01883 -0.03408 -0.04098 -0.01884 -0.04099 D1 0.00822 -0.01110 -0.00502 0.00822 -0.00502 D2 0.00284 -0.00461 0.00177 0.00284 0.00177 D3 0.00285 -0.00461 0.00176 0.00285 0.00176 D4 -0.00253 0.00189 0.00855 -0.00254 0.00855 A6 D1 D2 D3 D4 A6 0.12592 D1 -0.01110 0.01834 D2 -0.00461 0.00102 0.00325 D3 -0.00461 0.00103 0.00095 0.00325 D4 0.00188 -0.01399 0.00087 0.00087 0.01802 ITU= 0 Eigenvalues --- 0.01240 0.04560 0.13397 0.16000 0.16000 Eigenvalues --- 0.20012 0.34848 0.43817 0.44553 0.44553 Eigenvalues --- 0.464791000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.15205516D-06 EMin= 1.23976787D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00432590 RMS(Int)= 0.00001981 Iteration 2 RMS(Cart)= 0.00001659 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92206 0.00018 0.00000 0.00000 0.00000 1.92206 R2 2.69874 0.00073 0.00000 0.00018 0.00018 2.69892 R3 1.91055 0.00023 0.00000 0.00017 0.00017 1.91072 R4 1.92206 0.00018 0.00000 0.00000 0.00000 1.92206 R5 1.91055 0.00023 0.00000 0.00017 0.00017 1.91072 A1 1.97396 -0.00062 0.00000 0.00221 0.00220 1.97616 A2 1.92200 -0.00145 0.00000 0.00355 0.00354 1.92554 A3 1.90077 -0.00071 0.00000 0.00198 0.00197 1.90274 A4 1.97396 -0.00062 0.00000 0.00221 0.00220 1.97616 A5 1.90077 -0.00071 0.00000 0.00198 0.00197 1.90274 A6 1.92201 -0.00145 0.00000 0.00355 0.00354 1.92554 D1 -0.89012 0.00495 0.00000 0.00000 -0.00000 -0.89012 D2 1.25282 0.00215 0.00000 0.00750 0.00751 1.26033 D3 1.25281 0.00215 0.00000 0.00750 0.00751 1.26032 D4 -2.88743 -0.00064 0.00000 0.01501 0.01502 -2.87241 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.008535 0.001800 NO RMS Displacement 0.004324 0.001200 NO Predicted change in Energy=-3.652963D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.183058 -0.842535 1.361387 2 7 0 0.208458 -0.306837 0.590504 3 7 0 1.458262 0.306835 0.908583 4 1 0 1.433630 0.842535 1.772837 5 1 0 -0.442692 0.406950 0.292430 6 1 0 2.172689 -0.406948 0.958046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017113 0.000000 3 N 2.054268 1.428208 0.000000 4 H 2.371167 2.054268 1.017112 0.000000 5 H 1.664720 1.011107 2.000824 2.429388 0.000000 6 H 2.429396 2.000828 1.011107 1.664722 2.818811 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.7305969 24.7050712 23.9303735 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5577350664 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.32D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000812 0.000454 0.003191 Rot= 1.000000 -0.000030 0.000000 0.000117 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911221560 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002318739 0.003916206 0.001542123 2 7 0.003336229 -0.006111265 -0.001283080 3 7 -0.002316971 0.006111317 -0.002721850 4 1 0.001299418 -0.003916319 0.002463116 5 1 -0.000002683 -0.000001576 -0.000000783 6 1 0.000002746 0.000001636 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.006111317 RMS 0.002852228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005213006 RMS 0.001717051 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 310 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.59D-06 DEPred=-3.65D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 8.4853D-01 5.8543D-02 Trust test= 9.83D-01 RLast= 1.95D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45335 R2 0.00321 0.27768 R3 0.00197 0.00048 0.44170 R4 0.00783 0.00322 0.00196 0.45335 R5 0.00196 0.00048 -0.00382 0.00196 0.44170 A1 -0.00757 0.04049 -0.00185 -0.00757 -0.00185 A2 0.00439 -0.02312 0.01275 0.00439 0.01276 A3 0.00777 0.05475 0.00712 0.00778 0.00712 A4 -0.00757 0.04050 -0.00185 -0.00757 -0.00185 A5 0.00777 0.05475 0.00712 0.00778 0.00712 A6 0.00439 -0.02312 0.01275 0.00439 0.01276 D1 -0.01053 -0.03935 0.00026 -0.01054 0.00026 D2 -0.00019 -0.00306 0.00108 -0.00019 0.00108 D3 -0.00019 -0.00306 0.00109 -0.00019 0.00109 D4 0.01016 0.03323 0.00191 0.01016 0.00191 A1 A2 A3 A4 A5 A1 0.16231 A2 -0.01881 0.12594 A3 -0.01778 -0.04095 0.16530 A4 0.00231 -0.01882 -0.01778 0.16231 A5 -0.01779 -0.04096 0.00531 -0.01779 0.16531 A6 -0.01881 -0.03407 -0.04096 -0.01881 -0.04097 D1 0.00822 -0.01112 -0.00502 0.00822 -0.00503 D2 0.00288 -0.00459 0.00180 0.00288 0.00180 D3 0.00288 -0.00460 0.00180 0.00288 0.00180 D4 -0.00246 0.00193 0.00862 -0.00246 0.00862 A6 D1 D2 D3 D4 A6 0.12593 D1 -0.01112 0.01822 D2 -0.00459 0.00098 0.00326 D3 -0.00460 0.00098 0.00096 0.00326 D4 0.00193 -0.01396 0.00094 0.00094 0.01813 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01260 0.04504 0.13394 0.16000 0.16000 Eigenvalues --- 0.20007 0.34805 0.43800 0.44553 0.44553 Eigenvalues --- 0.464721000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.26034306D-02 Quartic linear search produced a step of -0.00291. Iteration 1 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92206 -0.00000 -0.00000 -0.00000 -0.00000 1.92206 R2 2.69892 -0.00000 -0.00000 -0.00002 -0.00002 2.69890 R3 1.91072 0.00000 -0.00000 0.00000 0.00000 1.91072 R4 1.92206 -0.00000 -0.00000 -0.00000 -0.00000 1.92206 R5 1.91072 0.00000 -0.00000 0.00000 0.00000 1.91072 A1 1.97616 -0.00079 -0.00001 0.00003 0.00002 1.97619 A2 1.92554 -0.00149 -0.00001 -0.00003 -0.00004 1.92550 A3 1.90274 -0.00085 -0.00001 0.00002 0.00001 1.90275 A4 1.97616 -0.00079 -0.00001 0.00003 0.00002 1.97619 A5 1.90274 -0.00085 -0.00001 0.00002 0.00001 1.90276 A6 1.92554 -0.00149 -0.00001 -0.00003 -0.00004 1.92550 D1 -0.89012 0.00521 0.00000 0.00000 0.00000 -0.89012 D2 1.26033 0.00212 -0.00002 -0.00000 -0.00002 1.26031 D3 1.26032 0.00212 -0.00002 -0.00000 -0.00002 1.26030 D4 -2.87241 -0.00097 -0.00004 -0.00000 -0.00005 -2.87246 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-8.494382D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4282 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0111 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.2258 -DE/DX = -0.0008 ! ! A2 A(1,2,5) 110.3253 -DE/DX = -0.0015 ! ! A3 A(3,2,5) 109.0187 -DE/DX = -0.0008 ! ! A4 A(2,3,4) 113.2258 -DE/DX = -0.0008 ! ! A5 A(2,3,6) 109.0191 -DE/DX = -0.0008 ! ! A6 A(4,3,6) 110.3256 -DE/DX = -0.0015 ! ! D1 D(1,2,3,4) -51.0001 -DE/DX = 0.0052 ! ! D2 D(1,2,3,6) 72.2117 -DE/DX = 0.0021 ! ! D3 D(5,2,3,4) 72.2111 -DE/DX = 0.0021 ! ! D4 D(5,2,3,6) -164.5771 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00284425 RMS(Int)= 0.00280093 Iteration 2 RMS(Cart)= 0.00001415 RMS(Int)= 0.00280090 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00280090 Iteration 1 RMS(Cart)= 0.00109724 RMS(Int)= 0.00108411 Iteration 2 RMS(Cart)= 0.00042460 RMS(Int)= 0.00120600 Iteration 3 RMS(Cart)= 0.00016455 RMS(Int)= 0.00130867 Iteration 4 RMS(Cart)= 0.00006380 RMS(Int)= 0.00135472 Iteration 5 RMS(Cart)= 0.00002475 RMS(Int)= 0.00137341 Iteration 6 RMS(Cart)= 0.00000960 RMS(Int)= 0.00138077 Iteration 7 RMS(Cart)= 0.00000372 RMS(Int)= 0.00138364 Iteration 8 RMS(Cart)= 0.00000144 RMS(Int)= 0.00138476 Iteration 9 RMS(Cart)= 0.00000056 RMS(Int)= 0.00138519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.182212 -0.837458 1.364164 2 7 0 0.209747 -0.308569 0.588815 3 7 0 1.457937 0.308566 0.906484 4 1 0 1.431559 0.837458 1.774872 5 1 0 -0.441725 0.405507 0.292130 6 1 0 2.171982 -0.405505 0.957320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017115 0.000000 3 N 2.052543 1.428197 0.000000 4 H 2.361839 2.052543 1.017114 0.000000 5 H 1.661796 1.011110 1.998886 2.427818 0.000000 6 H 2.427826 1.998890 1.011110 1.661798 2.816325 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.5404061 24.7140010 23.9638710 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5669068079 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.29D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000608 -0.002220 -0.002385 Rot= 1.000000 0.000146 -0.000000 -0.000574 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911362524 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002269222 0.003504304 0.001475158 2 7 0.002663327 -0.005891110 -0.001125823 3 7 -0.001801170 0.005891145 -0.002262069 4 1 0.001287977 -0.003504400 0.002380664 5 1 -0.000124107 0.000094328 -0.000280644 6 1 0.000243195 -0.000094266 -0.000187285 ------------------------------------------------------------------- Cartesian Forces: Max 0.005891145 RMS 0.002641041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004693299 RMS 0.001567830 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 311 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45335 R2 0.00321 0.27768 R3 0.00197 0.00048 0.44170 R4 0.00783 0.00322 0.00196 0.45335 R5 0.00196 0.00048 -0.00382 0.00196 0.44170 A1 -0.00757 0.04049 -0.00185 -0.00757 -0.00185 A2 0.00439 -0.02312 0.01275 0.00439 0.01276 A3 0.00777 0.05475 0.00712 0.00778 0.00712 A4 -0.00757 0.04050 -0.00185 -0.00757 -0.00185 A5 0.00777 0.05475 0.00712 0.00778 0.00712 A6 0.00439 -0.02312 0.01275 0.00439 0.01276 D1 -0.01053 -0.03935 0.00026 -0.01054 0.00026 D2 -0.00019 -0.00306 0.00108 -0.00019 0.00108 D3 -0.00019 -0.00306 0.00109 -0.00019 0.00109 D4 0.01016 0.03323 0.00191 0.01016 0.00191 A1 A2 A3 A4 A5 A1 0.16231 A2 -0.01881 0.12594 A3 -0.01778 -0.04095 0.16530 A4 0.00231 -0.01882 -0.01778 0.16231 A5 -0.01779 -0.04096 0.00531 -0.01779 0.16531 A6 -0.01881 -0.03407 -0.04096 -0.01881 -0.04097 D1 0.00822 -0.01112 -0.00502 0.00822 -0.00503 D2 0.00288 -0.00459 0.00180 0.00288 0.00180 D3 0.00288 -0.00460 0.00180 0.00288 0.00180 D4 -0.00246 0.00193 0.00862 -0.00246 0.00862 A6 D1 D2 D3 D4 A6 0.12593 D1 -0.01112 0.01822 D2 -0.00459 0.00098 0.00326 D3 -0.00460 0.00098 0.00096 0.00326 D4 0.00193 -0.01396 0.00094 0.00094 0.01813 ITU= 0 Eigenvalues --- 0.01261 0.04579 0.13383 0.16000 0.16000 Eigenvalues --- 0.20008 0.34815 0.43799 0.44553 0.44553 Eigenvalues --- 0.464731000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.17884373D-06 EMin= 1.26143249D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00428476 RMS(Int)= 0.00001938 Iteration 2 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000640 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92207 0.00018 0.00000 -0.00000 -0.00000 1.92207 R2 2.69890 0.00074 0.00000 0.00023 0.00023 2.69913 R3 1.91072 0.00023 0.00000 0.00017 0.00017 1.91089 R4 1.92207 0.00018 0.00000 -0.00000 -0.00000 1.92206 R5 1.91072 0.00023 0.00000 0.00017 0.00017 1.91089 A1 1.97352 -0.00058 0.00000 0.00218 0.00217 1.97570 A2 1.92050 -0.00138 0.00000 0.00353 0.00352 1.92402 A3 1.89991 -0.00067 0.00000 0.00196 0.00195 1.90186 A4 1.97352 -0.00058 0.00000 0.00218 0.00217 1.97570 A5 1.89992 -0.00067 0.00000 0.00196 0.00195 1.90187 A6 1.92050 -0.00138 0.00000 0.00353 0.00352 1.92402 D1 -0.87267 0.00469 0.00000 0.00000 -0.00000 -0.87267 D2 1.26742 0.00205 0.00000 0.00743 0.00743 1.27486 D3 1.26741 0.00205 0.00000 0.00743 0.00743 1.27485 D4 -2.87568 -0.00059 0.00000 0.01486 0.01486 -2.86082 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.008435 0.001800 NO RMS Displacement 0.004283 0.001200 NO Predicted change in Energy=-3.661368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.185098 -0.837558 1.365284 2 7 0 0.208888 -0.308231 0.591264 3 7 0 1.457521 0.308228 0.909045 4 1 0 1.433559 0.837558 1.777235 5 1 0 -0.441498 0.404055 0.287666 6 1 0 2.173916 -0.404053 0.953291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017113 0.000000 3 N 2.054063 1.428317 0.000000 4 H 2.365538 2.054064 1.017113 0.000000 5 H 1.663913 1.011199 2.000392 2.433634 0.000000 6 H 2.433642 2.000396 1.011199 1.663914 2.817177 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.7023810 24.6871395 23.9483853 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5570157177 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.33D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000803 0.000467 0.003156 Rot= 1.000000 -0.000031 0.000000 0.000121 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911366123 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002212663 0.003738859 0.001429020 2 7 0.003188214 -0.005832372 -0.001180810 3 7 -0.002235856 0.005832429 -0.002561269 4 1 0.001260323 -0.003738985 0.002313071 5 1 -0.000002491 -0.000001353 -0.000000562 6 1 0.000002474 0.000001422 0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.005832429 RMS 0.002718126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004957495 RMS 0.001633739 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 311 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.60D-06 DEPred=-3.66D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 8.4853D-01 5.7965D-02 Trust test= 9.83D-01 RLast= 1.93D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45335 R2 0.00313 0.27704 R3 0.00192 0.00019 0.44158 R4 0.00782 0.00314 0.00192 0.45335 R5 0.00192 0.00019 -0.00394 0.00192 0.44158 A1 -0.00754 0.04053 -0.00186 -0.00754 -0.00186 A2 0.00440 -0.02306 0.01276 0.00441 0.01277 A3 0.00780 0.05481 0.00712 0.00780 0.00712 A4 -0.00754 0.04053 -0.00186 -0.00754 -0.00186 A5 0.00780 0.05481 0.00712 0.00780 0.00712 A6 0.00440 -0.02306 0.01277 0.00441 0.01277 D1 -0.01050 -0.03908 0.00038 -0.01050 0.00038 D2 -0.00015 -0.00293 0.00112 -0.00016 0.00112 D3 -0.00016 -0.00294 0.00112 -0.00016 0.00112 D4 0.01019 0.03321 0.00186 0.01019 0.00186 A1 A2 A3 A4 A5 A1 0.16236 A2 -0.01879 0.12594 A3 -0.01773 -0.04093 0.16535 A4 0.00236 -0.01879 -0.01773 0.16236 A5 -0.01774 -0.04094 0.00535 -0.01774 0.16536 A6 -0.01878 -0.03406 -0.04094 -0.01879 -0.04095 D1 0.00822 -0.01114 -0.00504 0.00821 -0.00504 D2 0.00291 -0.00458 0.00183 0.00291 0.00183 D3 0.00292 -0.00458 0.00183 0.00292 0.00183 D4 -0.00238 0.00197 0.00870 -0.00238 0.00870 A6 D1 D2 D3 D4 A6 0.12593 D1 -0.01113 0.01811 D2 -0.00458 0.00094 0.00327 D3 -0.00458 0.00094 0.00097 0.00327 D4 0.00197 -0.01393 0.00101 0.00101 0.01825 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01282 0.04524 0.13378 0.16000 0.16000 Eigenvalues --- 0.20003 0.34773 0.43782 0.44553 0.44553 Eigenvalues --- 0.464671000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.28224541D-02 Quartic linear search produced a step of -0.00346. Iteration 1 RMS(Cart)= 0.00002204 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92207 -0.00000 0.00000 -0.00000 -0.00000 1.92207 R2 2.69913 -0.00000 -0.00000 -0.00002 -0.00002 2.69911 R3 1.91089 0.00000 -0.00000 0.00000 0.00000 1.91089 R4 1.92206 -0.00000 0.00000 -0.00000 -0.00000 1.92206 R5 1.91089 0.00000 -0.00000 0.00000 0.00000 1.91089 A1 1.97570 -0.00075 -0.00001 0.00003 0.00002 1.97572 A2 1.92402 -0.00142 -0.00001 -0.00003 -0.00004 1.92398 A3 1.90186 -0.00080 -0.00001 0.00002 0.00001 1.90187 A4 1.97570 -0.00075 -0.00001 0.00003 0.00002 1.97572 A5 1.90187 -0.00080 -0.00001 0.00002 0.00001 1.90188 A6 1.92402 -0.00142 -0.00001 -0.00003 -0.00004 1.92398 D1 -0.87267 0.00496 0.00000 0.00000 0.00000 -0.87267 D2 1.27486 0.00202 -0.00003 -0.00000 -0.00003 1.27483 D3 1.27485 0.00202 -0.00003 -0.00000 -0.00003 1.27482 D4 -2.86082 -0.00092 -0.00005 -0.00001 -0.00006 -2.86088 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-7.896794D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4283 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0112 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0112 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.1991 -DE/DX = -0.0008 ! ! A2 A(1,2,5) 110.238 -DE/DX = -0.0014 ! ! A3 A(3,2,5) 108.9687 -DE/DX = -0.0008 ! ! A4 A(2,3,4) 113.1992 -DE/DX = -0.0008 ! ! A5 A(2,3,6) 108.969 -DE/DX = -0.0008 ! ! A6 A(4,3,6) 110.2382 -DE/DX = -0.0014 ! ! D1 D(1,2,3,4) -50.0001 -DE/DX = 0.005 ! ! D2 D(1,2,3,6) 73.0438 -DE/DX = 0.002 ! ! D3 D(5,2,3,4) 73.0433 -DE/DX = 0.002 ! ! D4 D(5,2,3,6) -163.9128 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00283733 RMS(Int)= 0.00280324 Iteration 2 RMS(Cart)= 0.00001421 RMS(Int)= 0.00280321 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00280321 Iteration 1 RMS(Cart)= 0.00109635 RMS(Int)= 0.00108678 Iteration 2 RMS(Cart)= 0.00042495 RMS(Int)= 0.00120904 Iteration 3 RMS(Cart)= 0.00016495 RMS(Int)= 0.00131221 Iteration 4 RMS(Cart)= 0.00006407 RMS(Int)= 0.00135857 Iteration 5 RMS(Cart)= 0.00002489 RMS(Int)= 0.00137741 Iteration 6 RMS(Cart)= 0.00000967 RMS(Int)= 0.00138485 Iteration 7 RMS(Cart)= 0.00000376 RMS(Int)= 0.00138775 Iteration 8 RMS(Cart)= 0.00000146 RMS(Int)= 0.00138889 Iteration 9 RMS(Cart)= 0.00000057 RMS(Int)= 0.00138933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.184266 -0.832469 1.368019 2 7 0 0.210181 -0.309976 0.589600 3 7 0 1.457181 0.309974 0.906965 4 1 0 1.431520 0.832468 1.779240 5 1 0 -0.440539 0.402593 0.287380 6 1 0 2.173211 -0.402591 0.952581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017115 0.000000 3 N 2.052339 1.428309 0.000000 4 H 2.356244 2.052339 1.017115 0.000000 5 H 1.660974 1.011202 1.998450 2.432086 0.000000 6 H 2.432094 1.998454 1.011202 1.660976 2.814694 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.5129288 24.6961702 23.9817109 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5661676098 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.29D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000602 -0.002243 -0.002358 Rot= 1.000000 0.000147 -0.000000 -0.000580 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911499954 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002161908 0.003326201 0.001366615 2 7 0.002506357 -0.005610075 -0.001026527 3 7 -0.001710776 0.005610138 -0.002099824 4 1 0.001245621 -0.003326331 0.002234043 5 1 -0.000123182 0.000092029 -0.000283792 6 1 0.000243889 -0.000091962 -0.000190515 ------------------------------------------------------------------- Cartesian Forces: Max 0.005610138 RMS 0.002505979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004437863 RMS 0.001485611 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 312 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45335 R2 0.00313 0.27704 R3 0.00192 0.00019 0.44158 R4 0.00782 0.00314 0.00192 0.45335 R5 0.00192 0.00019 -0.00394 0.00192 0.44158 A1 -0.00754 0.04053 -0.00186 -0.00754 -0.00186 A2 0.00440 -0.02306 0.01276 0.00441 0.01277 A3 0.00780 0.05481 0.00712 0.00780 0.00712 A4 -0.00754 0.04053 -0.00186 -0.00754 -0.00186 A5 0.00780 0.05481 0.00712 0.00780 0.00712 A6 0.00440 -0.02306 0.01277 0.00441 0.01277 D1 -0.01050 -0.03908 0.00038 -0.01050 0.00038 D2 -0.00015 -0.00293 0.00112 -0.00016 0.00112 D3 -0.00016 -0.00294 0.00112 -0.00016 0.00112 D4 0.01019 0.03321 0.00186 0.01019 0.00186 A1 A2 A3 A4 A5 A1 0.16236 A2 -0.01879 0.12594 A3 -0.01773 -0.04093 0.16535 A4 0.00236 -0.01879 -0.01773 0.16236 A5 -0.01774 -0.04094 0.00535 -0.01774 0.16536 A6 -0.01878 -0.03406 -0.04094 -0.01879 -0.04095 D1 0.00822 -0.01114 -0.00504 0.00821 -0.00504 D2 0.00291 -0.00458 0.00183 0.00291 0.00183 D3 0.00292 -0.00458 0.00183 0.00292 0.00183 D4 -0.00238 0.00197 0.00870 -0.00238 0.00870 A6 D1 D2 D3 D4 A6 0.12593 D1 -0.01113 0.01811 D2 -0.00458 0.00094 0.00327 D3 -0.00458 0.00094 0.00097 0.00327 D4 0.00197 -0.01393 0.00101 0.00101 0.01825 ITU= 0 Eigenvalues --- 0.01283 0.04599 0.13367 0.16000 0.16000 Eigenvalues --- 0.20004 0.34783 0.43781 0.44553 0.44553 Eigenvalues --- 0.464671000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.21432962D-06 EMin= 1.28339232D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00424749 RMS(Int)= 0.00001899 Iteration 2 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000625 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92207 0.00018 0.00000 -0.00001 -0.00001 1.92206 R2 2.69911 0.00075 0.00000 0.00027 0.00027 2.69938 R3 1.91089 0.00023 0.00000 0.00017 0.00017 1.91107 R4 1.92207 0.00018 0.00000 -0.00000 -0.00000 1.92206 R5 1.91089 0.00023 0.00000 0.00017 0.00017 1.91107 A1 1.97306 -0.00054 0.00000 0.00215 0.00215 1.97520 A2 1.91895 -0.00131 0.00000 0.00352 0.00351 1.92246 A3 1.89903 -0.00062 0.00000 0.00195 0.00194 1.90097 A4 1.97306 -0.00054 0.00000 0.00215 0.00215 1.97520 A5 1.89904 -0.00062 0.00000 0.00195 0.00194 1.90097 A6 1.91896 -0.00131 0.00000 0.00352 0.00351 1.92246 D1 -0.85521 0.00444 0.00000 0.00000 -0.00000 -0.85521 D2 1.28195 0.00195 0.00000 0.00736 0.00736 1.28931 D3 1.28194 0.00195 0.00000 0.00736 0.00736 1.28930 D4 -2.86408 -0.00053 0.00000 0.01472 0.01472 -2.84936 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.008343 0.001800 NO RMS Displacement 0.004245 0.001200 NO Predicted change in Energy=-3.674380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.187137 -0.832564 1.369123 2 7 0 0.209313 -0.309634 0.592020 3 7 0 1.456786 0.309631 0.909506 4 1 0 1.433515 0.832564 1.781582 5 1 0 -0.440302 0.401140 0.282965 6 1 0 2.175113 -0.401137 0.948591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017113 0.000000 3 N 2.053860 1.428452 0.000000 4 H 2.359933 2.053860 1.017112 0.000000 5 H 1.663086 1.011293 1.999968 2.437861 0.000000 6 H 2.437868 1.999971 1.011293 1.663088 2.815511 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6722114 24.6687858 23.9658516 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5559775818 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.33D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000795 0.000480 0.003125 Rot= 1.000000 -0.000032 -0.000000 0.000124 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911503567 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002105976 0.003560096 0.001319748 2 7 0.003038767 -0.005551314 -0.001082580 3 7 -0.002151553 0.005551377 -0.002403544 4 1 0.001218856 -0.003560241 0.002166103 5 1 -0.000002313 -0.000001139 -0.000000352 6 1 0.000002219 0.000001221 0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.005551377 RMS 0.002583616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004702438 RMS 0.001550512 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 312 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.61D-06 DEPred=-3.67D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 8.4853D-01 5.7444D-02 Trust test= 9.83D-01 RLast= 1.91D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45335 R2 0.00305 0.27638 R3 0.00187 -0.00010 0.44147 R4 0.00782 0.00305 0.00187 0.45334 R5 0.00187 -0.00011 -0.00406 0.00187 0.44146 A1 -0.00751 0.04057 -0.00187 -0.00752 -0.00187 A2 0.00442 -0.02301 0.01277 0.00442 0.01278 A3 0.00783 0.05488 0.00712 0.00783 0.00713 A4 -0.00751 0.04058 -0.00187 -0.00752 -0.00187 A5 0.00783 0.05488 0.00712 0.00784 0.00713 A6 0.00442 -0.02301 0.01278 0.00442 0.01278 D1 -0.01046 -0.03883 0.00049 -0.01046 0.00049 D2 -0.00012 -0.00282 0.00115 -0.00012 0.00115 D3 -0.00012 -0.00282 0.00115 -0.00013 0.00115 D4 0.01021 0.03319 0.00181 0.01021 0.00181 A1 A2 A3 A4 A5 A1 0.16241 A2 -0.01877 0.12595 A3 -0.01768 -0.04091 0.16540 A4 0.00241 -0.01877 -0.01768 0.16241 A5 -0.01768 -0.04092 0.00540 -0.01768 0.16541 A6 -0.01876 -0.03405 -0.04092 -0.01876 -0.04092 D1 0.00821 -0.01115 -0.00506 0.00820 -0.00506 D2 0.00295 -0.00457 0.00186 0.00295 0.00186 D3 0.00296 -0.00457 0.00186 0.00296 0.00186 D4 -0.00230 0.00201 0.00878 -0.00230 0.00878 A6 D1 D2 D3 D4 A6 0.12594 D1 -0.01115 0.01801 D2 -0.00457 0.00090 0.00328 D3 -0.00457 0.00090 0.00098 0.00328 D4 0.00201 -0.01392 0.00107 0.00107 0.01836 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01304 0.04545 0.13360 0.16000 0.16000 Eigenvalues --- 0.19998 0.34741 0.43765 0.44553 0.44553 Eigenvalues --- 0.464611000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.30441490D-02 Quartic linear search produced a step of -0.00396. Iteration 1 RMS(Cart)= 0.00002315 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92206 -0.00000 0.00000 0.00000 0.00000 1.92206 R2 2.69938 -0.00000 -0.00000 -0.00001 -0.00001 2.69937 R3 1.91107 0.00000 -0.00000 0.00000 0.00000 1.91107 R4 1.92206 -0.00000 0.00000 0.00000 0.00000 1.92206 R5 1.91107 0.00000 -0.00000 0.00000 0.00000 1.91107 A1 1.97520 -0.00071 -0.00001 0.00003 0.00002 1.97522 A2 1.92246 -0.00135 -0.00001 -0.00003 -0.00004 1.92242 A3 1.90097 -0.00076 -0.00001 0.00001 0.00001 1.90097 A4 1.97520 -0.00071 -0.00001 0.00003 0.00002 1.97522 A5 1.90097 -0.00076 -0.00001 0.00001 0.00001 1.90098 A6 1.92246 -0.00135 -0.00001 -0.00003 -0.00004 1.92242 D1 -0.85521 0.00470 0.00000 0.00000 0.00000 -0.85521 D2 1.28931 0.00192 -0.00003 -0.00001 -0.00004 1.28928 D3 1.28930 0.00192 -0.00003 -0.00001 -0.00004 1.28927 D4 -2.84936 -0.00087 -0.00006 -0.00001 -0.00007 -2.84943 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-7.343952D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4285 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0113 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0113 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.1707 -DE/DX = -0.0007 ! ! A2 A(1,2,5) 110.1489 -DE/DX = -0.0014 ! ! A3 A(3,2,5) 108.9174 -DE/DX = -0.0008 ! ! A4 A(2,3,4) 113.1708 -DE/DX = -0.0007 ! ! A5 A(2,3,6) 108.9177 -DE/DX = -0.0008 ! ! A6 A(4,3,6) 110.1491 -DE/DX = -0.0014 ! ! D1 D(1,2,3,4) -49.0001 -DE/DX = 0.0047 ! ! D2 D(1,2,3,6) 73.8721 -DE/DX = 0.0019 ! ! D3 D(5,2,3,4) 73.8715 -DE/DX = 0.0019 ! ! D4 D(5,2,3,6) -163.2563 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00283032 RMS(Int)= 0.00280560 Iteration 2 RMS(Cart)= 0.00001426 RMS(Int)= 0.00280557 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00280557 Iteration 1 RMS(Cart)= 0.00109547 RMS(Int)= 0.00108953 Iteration 2 RMS(Cart)= 0.00042531 RMS(Int)= 0.00121217 Iteration 3 RMS(Cart)= 0.00016537 RMS(Int)= 0.00131585 Iteration 4 RMS(Cart)= 0.00006434 RMS(Int)= 0.00136253 Iteration 5 RMS(Cart)= 0.00002504 RMS(Int)= 0.00138153 Iteration 6 RMS(Cart)= 0.00000974 RMS(Int)= 0.00138904 Iteration 7 RMS(Cart)= 0.00000379 RMS(Int)= 0.00139199 Iteration 8 RMS(Cart)= 0.00000148 RMS(Int)= 0.00139313 Iteration 9 RMS(Cart)= 0.00000057 RMS(Int)= 0.00139358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.186319 -0.827463 1.371816 2 7 0 0.210611 -0.311394 0.590380 3 7 0 1.456431 0.311392 0.907445 4 1 0 1.431510 0.827462 1.783557 5 1 0 -0.439351 0.399658 0.282692 6 1 0 2.174409 -0.399656 0.947897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017115 0.000000 3 N 2.052135 1.428446 0.000000 4 H 2.350676 2.052135 1.017115 0.000000 5 H 1.660133 1.011295 1.998023 2.436336 0.000000 6 H 2.436342 1.998027 1.011295 1.660134 2.813031 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.4835480 24.6779211 23.9990008 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5651108219 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.29D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000595 -0.002266 -0.002331 Rot= 1.000000 0.000149 -0.000000 -0.000585 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911630266 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002054014 0.003146773 0.001262008 2 7 0.002348047 -0.005326977 -0.000931239 3 7 -0.001617286 0.005327065 -0.001940448 4 1 0.001200867 -0.003146937 0.002090601 5 1 -0.000122214 0.000089684 -0.000287054 6 1 0.000244600 -0.000089608 -0.000193868 ------------------------------------------------------------------- Cartesian Forces: Max 0.005327065 RMS 0.002370611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004182956 RMS 0.001403658 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 313 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45335 R2 0.00305 0.27638 R3 0.00187 -0.00010 0.44147 R4 0.00782 0.00305 0.00187 0.45334 R5 0.00187 -0.00011 -0.00406 0.00187 0.44146 A1 -0.00751 0.04057 -0.00187 -0.00752 -0.00187 A2 0.00442 -0.02301 0.01277 0.00442 0.01278 A3 0.00783 0.05488 0.00712 0.00783 0.00713 A4 -0.00751 0.04058 -0.00187 -0.00752 -0.00187 A5 0.00783 0.05488 0.00712 0.00784 0.00713 A6 0.00442 -0.02301 0.01278 0.00442 0.01278 D1 -0.01046 -0.03883 0.00049 -0.01046 0.00049 D2 -0.00012 -0.00282 0.00115 -0.00012 0.00115 D3 -0.00012 -0.00282 0.00115 -0.00013 0.00115 D4 0.01021 0.03319 0.00181 0.01021 0.00181 A1 A2 A3 A4 A5 A1 0.16241 A2 -0.01877 0.12595 A3 -0.01768 -0.04091 0.16540 A4 0.00241 -0.01877 -0.01768 0.16241 A5 -0.01768 -0.04092 0.00540 -0.01768 0.16541 A6 -0.01876 -0.03405 -0.04092 -0.01876 -0.04092 D1 0.00821 -0.01115 -0.00506 0.00820 -0.00506 D2 0.00295 -0.00457 0.00186 0.00295 0.00186 D3 0.00296 -0.00457 0.00186 0.00296 0.00186 D4 -0.00230 0.00201 0.00878 -0.00230 0.00878 A6 D1 D2 D3 D4 A6 0.12594 D1 -0.01115 0.01801 D2 -0.00457 0.00090 0.00328 D3 -0.00457 0.00090 0.00098 0.00328 D4 0.00201 -0.01392 0.00107 0.00107 0.01836 ITU= 0 Eigenvalues --- 0.01306 0.04620 0.13349 0.16000 0.16000 Eigenvalues --- 0.19999 0.34752 0.43764 0.44553 0.44553 Eigenvalues --- 0.464611000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.25780030D-06 EMin= 1.30562317D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00421377 RMS(Int)= 0.00001864 Iteration 2 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000612 Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92207 0.00017 0.00000 -0.00001 -0.00001 1.92206 R2 2.69937 0.00075 0.00000 0.00031 0.00031 2.69968 R3 1.91107 0.00023 0.00000 0.00017 0.00017 1.91124 R4 1.92207 0.00017 0.00000 -0.00001 -0.00001 1.92206 R5 1.91107 0.00023 0.00000 0.00017 0.00017 1.91125 A1 1.97256 -0.00050 0.00000 0.00213 0.00212 1.97467 A2 1.91738 -0.00124 0.00000 0.00351 0.00350 1.92088 A3 1.89813 -0.00058 0.00000 0.00193 0.00192 1.90005 A4 1.97256 -0.00050 0.00000 0.00213 0.00212 1.97468 A5 1.89813 -0.00058 0.00000 0.00193 0.00192 1.90006 A6 1.91738 -0.00124 0.00000 0.00351 0.00350 1.92088 D1 -0.83776 0.00418 0.00000 0.00000 -0.00000 -0.83776 D2 1.29641 0.00185 0.00000 0.00729 0.00730 1.30370 D3 1.29640 0.00185 0.00000 0.00730 0.00730 1.30370 D4 -2.85262 -0.00048 0.00000 0.01459 0.01460 -2.83802 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.008258 0.001800 NO RMS Displacement 0.004212 0.001200 NO Predicted change in Energy=-3.691615D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.189177 -0.827553 1.372905 2 7 0 0.209734 -0.311046 0.592773 3 7 0 1.456057 0.311044 0.909966 4 1 0 1.433499 0.827552 1.785879 5 1 0 -0.439105 0.398202 0.278322 6 1 0 2.176280 -0.398200 0.943940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017111 0.000000 3 N 2.053658 1.428611 0.000000 4 H 2.354357 2.053658 1.017110 0.000000 5 H 1.662243 1.011387 1.999552 2.442072 0.000000 6 H 2.442078 1.999555 1.011387 1.662244 2.813813 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6402866 24.6500293 23.9827819 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5546333136 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.33D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000788 0.000494 0.003096 Rot= 1.000000 -0.000032 -0.000000 0.000128 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911633896 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001998836 0.003380226 0.001214420 2 7 0.002888134 -0.005268606 -0.000988478 3 7 -0.002064235 0.005268675 -0.002248869 4 1 0.001175104 -0.003380391 0.002022384 5 1 -0.000002146 -0.000000935 -0.000000155 6 1 0.000001979 0.000001031 0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.005268675 RMS 0.002448901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004448188 RMS 0.001467483 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 313 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.63D-06 DEPred=-3.69D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 8.4853D-01 5.6977D-02 Trust test= 9.84D-01 RLast= 1.90D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45334 R2 0.00296 0.27570 R3 0.00182 -0.00039 0.44135 R4 0.00782 0.00296 0.00182 0.45334 R5 0.00182 -0.00040 -0.00418 0.00182 0.44135 A1 -0.00749 0.04062 -0.00188 -0.00749 -0.00188 A2 0.00444 -0.02296 0.01278 0.00444 0.01279 A3 0.00786 0.05497 0.00713 0.00787 0.00713 A4 -0.00749 0.04063 -0.00187 -0.00749 -0.00187 A5 0.00786 0.05497 0.00713 0.00787 0.00714 A6 0.00444 -0.02295 0.01279 0.00444 0.01279 D1 -0.01043 -0.03858 0.00059 -0.01043 0.00059 D2 -0.00009 -0.00271 0.00118 -0.00010 0.00118 D3 -0.00009 -0.00270 0.00118 -0.00010 0.00118 D4 0.01024 0.03317 0.00177 0.01024 0.00177 A1 A2 A3 A4 A5 A1 0.16247 A2 -0.01874 0.12596 A3 -0.01762 -0.04089 0.16546 A4 0.00247 -0.01875 -0.01762 0.16247 A5 -0.01763 -0.04089 0.00546 -0.01762 0.16547 A6 -0.01873 -0.03404 -0.04090 -0.01874 -0.04090 D1 0.00819 -0.01117 -0.00509 0.00819 -0.00509 D2 0.00298 -0.00456 0.00189 0.00298 0.00189 D3 0.00299 -0.00456 0.00189 0.00299 0.00189 D4 -0.00221 0.00205 0.00887 -0.00221 0.00888 A6 D1 D2 D3 D4 A6 0.12595 D1 -0.01117 0.01792 D2 -0.00456 0.00086 0.00330 D3 -0.00456 0.00086 0.00100 0.00330 D4 0.00205 -0.01391 0.00113 0.00113 0.01847 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01327 0.04566 0.13342 0.16000 0.16000 Eigenvalues --- 0.19992 0.34711 0.43748 0.44553 0.44553 Eigenvalues --- 0.464551000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32682967D-02 Quartic linear search produced a step of -0.00443. Iteration 1 RMS(Cart)= 0.00002465 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92206 -0.00000 0.00000 0.00000 0.00000 1.92206 R2 2.69968 -0.00000 -0.00000 -0.00001 -0.00001 2.69968 R3 1.91124 0.00000 -0.00000 0.00001 0.00000 1.91125 R4 1.92206 -0.00000 0.00000 0.00000 0.00000 1.92206 R5 1.91125 0.00000 -0.00000 0.00001 0.00000 1.91125 A1 1.97467 -0.00068 -0.00001 0.00002 0.00001 1.97469 A2 1.92088 -0.00128 -0.00002 -0.00003 -0.00004 1.92084 A3 1.90005 -0.00072 -0.00001 0.00001 0.00000 1.90006 A4 1.97468 -0.00068 -0.00001 0.00002 0.00001 1.97469 A5 1.90006 -0.00072 -0.00001 0.00001 0.00000 1.90006 A6 1.92088 -0.00128 -0.00002 -0.00003 -0.00004 1.92084 D1 -0.83776 0.00445 0.00000 0.00000 0.00000 -0.83776 D2 1.30370 0.00182 -0.00003 -0.00001 -0.00004 1.30366 D3 1.30370 0.00182 -0.00003 -0.00001 -0.00004 1.30366 D4 -2.83802 -0.00082 -0.00006 -0.00002 -0.00008 -2.83811 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-6.830394D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4286 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0114 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0114 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.1405 -DE/DX = -0.0007 ! ! A2 A(1,2,5) 110.0582 -DE/DX = -0.0013 ! ! A3 A(3,2,5) 108.865 -DE/DX = -0.0007 ! ! A4 A(2,3,4) 113.1406 -DE/DX = -0.0007 ! ! A5 A(2,3,6) 108.8653 -DE/DX = -0.0007 ! ! A6 A(4,3,6) 110.0584 -DE/DX = -0.0013 ! ! D1 D(1,2,3,4) -48.0001 -DE/DX = 0.0044 ! ! D2 D(1,2,3,6) 74.6968 -DE/DX = 0.0018 ! ! D3 D(5,2,3,4) 74.6963 -DE/DX = 0.0018 ! ! D4 D(5,2,3,6) -162.6068 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00282323 RMS(Int)= 0.00280803 Iteration 2 RMS(Cart)= 0.00001432 RMS(Int)= 0.00280800 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00280800 Iteration 1 RMS(Cart)= 0.00109459 RMS(Int)= 0.00109235 Iteration 2 RMS(Cart)= 0.00042570 RMS(Int)= 0.00121538 Iteration 3 RMS(Cart)= 0.00016580 RMS(Int)= 0.00131958 Iteration 4 RMS(Cart)= 0.00006462 RMS(Int)= 0.00136658 Iteration 5 RMS(Cart)= 0.00002519 RMS(Int)= 0.00138575 Iteration 6 RMS(Cart)= 0.00000982 RMS(Int)= 0.00139335 Iteration 7 RMS(Cart)= 0.00000383 RMS(Int)= 0.00139633 Iteration 8 RMS(Cart)= 0.00000149 RMS(Int)= 0.00139749 Iteration 9 RMS(Cart)= 0.00000058 RMS(Int)= 0.00139795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.188375 -0.822440 1.375555 2 7 0 0.211036 -0.312821 0.591158 3 7 0 1.455685 0.312819 0.907925 4 1 0 1.431528 0.822439 1.787824 5 1 0 -0.438162 0.396702 0.278063 6 1 0 2.175577 -0.396700 0.943262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017113 0.000000 3 N 2.051932 1.428607 0.000000 4 H 2.345139 2.051932 1.017113 0.000000 5 H 1.659274 1.011390 1.997604 2.440568 0.000000 6 H 2.440574 1.997607 1.011390 1.659275 2.811336 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.4524589 24.6592725 24.0157503 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5637489460 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.29D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000587 -0.002289 -0.002303 Rot= 1.000000 0.000151 -0.000000 -0.000591 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911753476 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001945699 0.002966332 0.001161446 2 7 0.002188653 -0.005042334 -0.000840052 3 7 -0.001520882 0.005042441 -0.001784144 4 1 0.001153806 -0.002966526 0.001950507 5 1 -0.000121200 0.000087293 -0.000290424 6 1 0.000245323 -0.000087206 -0.000197334 ------------------------------------------------------------------- Cartesian Forces: Max 0.005042441 RMS 0.002235158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003928935 RMS 0.001322109 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 314 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45334 R2 0.00296 0.27570 R3 0.00182 -0.00039 0.44135 R4 0.00782 0.00296 0.00182 0.45334 R5 0.00182 -0.00040 -0.00418 0.00182 0.44135 A1 -0.00749 0.04062 -0.00188 -0.00749 -0.00188 A2 0.00444 -0.02296 0.01278 0.00444 0.01279 A3 0.00786 0.05497 0.00713 0.00787 0.00713 A4 -0.00749 0.04063 -0.00187 -0.00749 -0.00187 A5 0.00786 0.05497 0.00713 0.00787 0.00714 A6 0.00444 -0.02295 0.01279 0.00444 0.01279 D1 -0.01043 -0.03858 0.00059 -0.01043 0.00059 D2 -0.00009 -0.00271 0.00118 -0.00010 0.00118 D3 -0.00009 -0.00270 0.00118 -0.00010 0.00118 D4 0.01024 0.03317 0.00177 0.01024 0.00177 A1 A2 A3 A4 A5 A1 0.16247 A2 -0.01874 0.12596 A3 -0.01762 -0.04089 0.16546 A4 0.00247 -0.01875 -0.01762 0.16247 A5 -0.01763 -0.04089 0.00546 -0.01762 0.16547 A6 -0.01873 -0.03404 -0.04090 -0.01874 -0.04090 D1 0.00819 -0.01117 -0.00509 0.00819 -0.00509 D2 0.00298 -0.00456 0.00189 0.00298 0.00189 D3 0.00299 -0.00456 0.00189 0.00299 0.00189 D4 -0.00221 0.00205 0.00887 -0.00221 0.00888 A6 D1 D2 D3 D4 A6 0.12595 D1 -0.01117 0.01792 D2 -0.00456 0.00086 0.00330 D3 -0.00456 0.00086 0.00100 0.00330 D4 0.00205 -0.01391 0.00113 0.00113 0.01847 ITU= 0 Eigenvalues --- 0.01328 0.04641 0.13330 0.16000 0.16000 Eigenvalues --- 0.19994 0.34721 0.43747 0.44553 0.44553 Eigenvalues --- 0.464551000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.30860468D-06 EMin= 1.32810287D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00418328 RMS(Int)= 0.00001833 Iteration 2 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000600 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92207 0.00017 0.00000 -0.00001 -0.00001 1.92206 R2 2.69968 0.00076 0.00000 0.00035 0.00035 2.70003 R3 1.91125 0.00023 0.00000 0.00018 0.00018 1.91143 R4 1.92206 0.00017 0.00000 -0.00001 -0.00001 1.92205 R5 1.91125 0.00023 0.00000 0.00018 0.00018 1.91143 A1 1.97203 -0.00046 0.00000 0.00210 0.00209 1.97412 A2 1.91577 -0.00117 0.00000 0.00351 0.00350 1.91927 A3 1.89721 -0.00054 0.00000 0.00192 0.00191 1.89912 A4 1.97203 -0.00046 0.00000 0.00210 0.00209 1.97412 A5 1.89721 -0.00054 0.00000 0.00192 0.00191 1.89913 A6 1.91578 -0.00117 0.00000 0.00351 0.00350 1.91927 D1 -0.82031 0.00393 0.00000 0.00000 -0.00000 -0.82031 D2 1.31080 0.00175 0.00000 0.00724 0.00724 1.31804 D3 1.31079 0.00175 0.00000 0.00724 0.00724 1.31804 D4 -2.84128 -0.00043 0.00000 0.01448 0.01449 -2.82680 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.008181 0.001800 NO RMS Displacement 0.004181 0.001200 NO Predicted change in Energy=-3.712724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.191220 -0.822524 1.376631 2 7 0 0.210150 -0.312468 0.593526 3 7 0 1.455332 0.312467 0.910429 4 1 0 1.433513 0.822524 1.790130 5 1 0 -0.437905 0.395243 0.273733 6 1 0 2.177420 -0.395241 0.939337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017108 0.000000 3 N 2.053456 1.428793 0.000000 4 H 2.348813 2.053457 1.017107 0.000000 5 H 1.661383 1.011483 1.999144 2.446269 0.000000 6 H 2.446274 1.999147 1.011483 1.661384 2.812084 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6067853 24.6308879 23.9991855 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5529946635 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.33D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000781 0.000508 0.003069 Rot= 1.000000 -0.000033 -0.000000 0.000131 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911757129 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001891398 0.003199546 0.001113133 2 7 0.002736553 -0.004984748 -0.000898576 3 7 -0.001974075 0.004984822 -0.002097428 4 1 0.001129157 -0.003199730 0.001882070 5 1 -0.000001988 -0.000000739 0.000000030 6 1 0.000001752 0.000000849 0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.004984822 RMS 0.002314177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004195079 RMS 0.001384756 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 314 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.65D-06 DEPred=-3.71D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 8.4853D-01 5.6559D-02 Trust test= 9.84D-01 RLast= 1.89D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45334 R2 0.00287 0.27501 R3 0.00178 -0.00068 0.44124 R4 0.00781 0.00287 0.00178 0.45334 R5 0.00178 -0.00069 -0.00429 0.00177 0.44123 A1 -0.00746 0.04067 -0.00188 -0.00746 -0.00188 A2 0.00445 -0.02291 0.01279 0.00445 0.01280 A3 0.00789 0.05506 0.00714 0.00790 0.00715 A4 -0.00746 0.04068 -0.00187 -0.00746 -0.00188 A5 0.00790 0.05506 0.00715 0.00790 0.00715 A6 0.00445 -0.02290 0.01280 0.00446 0.01281 D1 -0.01040 -0.03835 0.00069 -0.01040 0.00069 D2 -0.00007 -0.00260 0.00121 -0.00007 0.00121 D3 -0.00007 -0.00260 0.00121 -0.00007 0.00121 D4 0.01027 0.03315 0.00173 0.01026 0.00172 A1 A2 A3 A4 A5 A1 0.16253 A2 -0.01872 0.12597 A3 -0.01756 -0.04087 0.16552 A4 0.00253 -0.01872 -0.01756 0.16253 A5 -0.01756 -0.04087 0.00552 -0.01756 0.16553 A6 -0.01871 -0.03404 -0.04087 -0.01871 -0.04088 D1 0.00817 -0.01119 -0.00512 0.00817 -0.00513 D2 0.00302 -0.00455 0.00192 0.00302 0.00193 D3 0.00303 -0.00455 0.00192 0.00303 0.00192 D4 -0.00213 0.00209 0.00897 -0.00212 0.00897 A6 D1 D2 D3 D4 A6 0.12596 D1 -0.01119 0.01785 D2 -0.00455 0.00082 0.00331 D3 -0.00455 0.00082 0.00101 0.00331 D4 0.00209 -0.01390 0.00119 0.00119 0.01859 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01349 0.04587 0.13321 0.16000 0.16000 Eigenvalues --- 0.19986 0.34681 0.43732 0.44553 0.44553 Eigenvalues --- 0.464501000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34947040D-02 Quartic linear search produced a step of -0.00486. Iteration 1 RMS(Cart)= 0.00002640 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92206 -0.00000 0.00000 0.00000 0.00000 1.92206 R2 2.70003 -0.00000 -0.00000 -0.00000 -0.00000 2.70002 R3 1.91143 0.00000 -0.00000 0.00001 0.00000 1.91143 R4 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92206 R5 1.91143 0.00000 -0.00000 0.00001 0.00000 1.91143 A1 1.97412 -0.00064 -0.00001 0.00002 0.00001 1.97413 A2 1.91927 -0.00122 -0.00002 -0.00002 -0.00004 1.91923 A3 1.89912 -0.00068 -0.00001 0.00001 -0.00000 1.89912 A4 1.97412 -0.00064 -0.00001 0.00002 0.00001 1.97413 A5 1.89913 -0.00068 -0.00001 0.00001 -0.00000 1.89912 A6 1.91927 -0.00122 -0.00002 -0.00002 -0.00004 1.91923 D1 -0.82031 0.00420 0.00000 0.00000 0.00000 -0.82031 D2 1.31804 0.00171 -0.00004 -0.00001 -0.00005 1.31800 D3 1.31804 0.00171 -0.00004 -0.00001 -0.00005 1.31799 D4 -2.82680 -0.00077 -0.00007 -0.00002 -0.00009 -2.82689 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-6.351388D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0115 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0115 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.1088 -DE/DX = -0.0006 ! ! A2 A(1,2,5) 109.9661 -DE/DX = -0.0012 ! ! A3 A(3,2,5) 108.8116 -DE/DX = -0.0007 ! ! A4 A(2,3,4) 113.1088 -DE/DX = -0.0006 ! ! A5 A(2,3,6) 108.8119 -DE/DX = -0.0007 ! ! A6 A(4,3,6) 109.9662 -DE/DX = -0.0012 ! ! D1 D(1,2,3,4) -47.0001 -DE/DX = 0.0042 ! ! D2 D(1,2,3,6) 75.5184 -DE/DX = 0.0017 ! ! D3 D(5,2,3,4) 75.518 -DE/DX = 0.0017 ! ! D4 D(5,2,3,6) -161.9636 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00281606 RMS(Int)= 0.00281050 Iteration 2 RMS(Cart)= 0.00001438 RMS(Int)= 0.00281047 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00281047 Iteration 1 RMS(Cart)= 0.00109371 RMS(Int)= 0.00109523 Iteration 2 RMS(Cart)= 0.00042610 RMS(Int)= 0.00121866 Iteration 3 RMS(Cart)= 0.00016625 RMS(Int)= 0.00132340 Iteration 4 RMS(Cart)= 0.00006490 RMS(Int)= 0.00137073 Iteration 5 RMS(Cart)= 0.00002534 RMS(Int)= 0.00139008 Iteration 6 RMS(Cart)= 0.00000990 RMS(Int)= 0.00139775 Iteration 7 RMS(Cart)= 0.00000386 RMS(Int)= 0.00140077 Iteration 8 RMS(Cart)= 0.00000151 RMS(Int)= 0.00140195 Iteration 9 RMS(Cart)= 0.00000059 RMS(Int)= 0.00140241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.190434 -0.817400 1.379238 2 7 0 0.211456 -0.314257 0.591936 3 7 0 1.454944 0.314255 0.908408 4 1 0 1.431576 0.817400 1.792043 5 1 0 -0.436971 0.393723 0.273487 6 1 0 2.176717 -0.393721 0.938674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017110 0.000000 3 N 2.051730 1.428791 0.000000 4 H 2.339636 2.051730 1.017110 0.000000 5 H 1.658399 1.011485 1.997194 2.444787 0.000000 6 H 2.444792 1.997196 1.011486 1.658400 2.809610 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.4198365 24.6402423 24.0319684 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5620935831 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.29D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000580 -0.002312 -0.002274 Rot= 1.000000 0.000152 -0.000000 -0.000597 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911869611 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001837121 0.002785184 0.001065025 2 7 0.002028423 -0.004756651 -0.000753041 3 7 -0.001421744 0.004756767 -0.001631102 4 1 0.001104529 -0.002785399 0.001813916 5 1 -0.000120139 0.000084855 -0.000293892 6 1 0.000246052 -0.000084756 -0.000200906 ------------------------------------------------------------------- Cartesian Forces: Max 0.004756767 RMS 0.002099833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003676138 RMS 0.001241104 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 315 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45334 R2 0.00287 0.27501 R3 0.00178 -0.00068 0.44124 R4 0.00781 0.00287 0.00178 0.45334 R5 0.00178 -0.00069 -0.00429 0.00177 0.44123 A1 -0.00746 0.04067 -0.00188 -0.00746 -0.00188 A2 0.00445 -0.02291 0.01279 0.00445 0.01280 A3 0.00789 0.05506 0.00714 0.00790 0.00715 A4 -0.00746 0.04068 -0.00187 -0.00746 -0.00188 A5 0.00790 0.05506 0.00715 0.00790 0.00715 A6 0.00445 -0.02290 0.01280 0.00446 0.01281 D1 -0.01040 -0.03835 0.00069 -0.01040 0.00069 D2 -0.00007 -0.00260 0.00121 -0.00007 0.00121 D3 -0.00007 -0.00260 0.00121 -0.00007 0.00121 D4 0.01027 0.03315 0.00173 0.01026 0.00172 A1 A2 A3 A4 A5 A1 0.16253 A2 -0.01872 0.12597 A3 -0.01756 -0.04087 0.16552 A4 0.00253 -0.01872 -0.01756 0.16253 A5 -0.01756 -0.04087 0.00552 -0.01756 0.16553 A6 -0.01871 -0.03404 -0.04087 -0.01871 -0.04088 D1 0.00817 -0.01119 -0.00512 0.00817 -0.00513 D2 0.00302 -0.00455 0.00192 0.00302 0.00193 D3 0.00303 -0.00455 0.00192 0.00303 0.00192 D4 -0.00213 0.00209 0.00897 -0.00212 0.00897 A6 D1 D2 D3 D4 A6 0.12596 D1 -0.01119 0.01785 D2 -0.00455 0.00082 0.00331 D3 -0.00455 0.00082 0.00101 0.00331 D4 0.00209 -0.01390 0.00119 0.00119 0.01859 ITU= 0 Eigenvalues --- 0.01351 0.04662 0.13310 0.16000 0.16000 Eigenvalues --- 0.19988 0.34691 0.43731 0.44553 0.44553 Eigenvalues --- 0.464501000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.36614610D-06 EMin= 1.35081179D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00415574 RMS(Int)= 0.00001804 Iteration 2 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000589 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92206 0.00017 0.00000 -0.00001 -0.00001 1.92205 R2 2.70002 0.00076 0.00000 0.00039 0.00039 2.70041 R3 1.91143 0.00023 0.00000 0.00018 0.00018 1.91161 R4 1.92206 0.00017 0.00000 -0.00001 -0.00001 1.92205 R5 1.91143 0.00023 0.00000 0.00018 0.00018 1.91161 A1 1.97147 -0.00042 0.00000 0.00208 0.00207 1.97354 A2 1.91414 -0.00110 0.00000 0.00351 0.00350 1.91764 A3 1.89627 -0.00049 0.00000 0.00191 0.00190 1.89817 A4 1.97147 -0.00042 0.00000 0.00208 0.00207 1.97354 A5 1.89628 -0.00049 0.00000 0.00191 0.00190 1.89818 A6 1.91415 -0.00110 0.00000 0.00351 0.00350 1.91764 D1 -0.80285 0.00368 0.00000 0.00000 -0.00000 -0.80285 D2 1.32514 0.00165 0.00000 0.00719 0.00719 1.33234 D3 1.32514 0.00165 0.00000 0.00719 0.00719 1.33233 D4 -2.83005 -0.00038 0.00000 0.01438 0.01438 -2.81567 Item Value Threshold Converged? Maximum Force 0.000764 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.008110 0.001800 NO RMS Displacement 0.004154 0.001200 NO Predicted change in Energy=-3.737385D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.193269 -0.817479 1.380303 2 7 0 0.210560 -0.313899 0.594282 3 7 0 1.454610 0.313898 0.910896 4 1 0 1.433558 0.817478 1.794334 5 1 0 -0.436703 0.392261 0.269195 6 1 0 2.178533 -0.392259 0.934776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017103 0.000000 3 N 2.053256 1.428997 0.000000 4 H 2.343303 2.053256 1.017103 0.000000 5 H 1.660509 1.011579 1.998746 2.450456 0.000000 6 H 2.450459 1.998748 1.011580 1.660510 2.810325 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.5718669 24.6113787 24.0150710 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5510725250 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.33D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000775 0.000521 0.003045 Rot= 1.000000 -0.000034 -0.000000 0.000135 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911873289 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001783811 0.003018347 0.001015970 2 7 0.002584256 -0.004700225 -0.000812934 3 7 -0.001881251 0.004700302 -0.001949386 4 1 0.001081106 -0.003018544 0.001745303 5 1 -0.000001838 -0.000000552 0.000000203 6 1 0.000001538 0.000000672 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700302 RMS 0.002179634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003943428 RMS 0.001302432 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 315 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.68D-06 DEPred=-3.74D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 8.4853D-01 5.6185D-02 Trust test= 9.84D-01 RLast= 1.87D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45333 R2 0.00278 0.27430 R3 0.00173 -0.00097 0.44113 R4 0.00780 0.00278 0.00173 0.45333 R5 0.00173 -0.00098 -0.00440 0.00173 0.44113 A1 -0.00743 0.04073 -0.00188 -0.00744 -0.00188 A2 0.00447 -0.02286 0.01280 0.00447 0.01281 A3 0.00793 0.05516 0.00716 0.00794 0.00716 A4 -0.00743 0.04074 -0.00187 -0.00743 -0.00188 A5 0.00794 0.05517 0.00716 0.00794 0.00717 A6 0.00447 -0.02285 0.01281 0.00447 0.01281 D1 -0.01037 -0.03813 0.00078 -0.01037 0.00079 D2 -0.00004 -0.00250 0.00123 -0.00004 0.00123 D3 -0.00004 -0.00250 0.00124 -0.00004 0.00124 D4 0.01029 0.03313 0.00169 0.01029 0.00168 A1 A2 A3 A4 A5 A1 0.16259 A2 -0.01869 0.12598 A3 -0.01749 -0.04084 0.16558 A4 0.00259 -0.01870 -0.01749 0.16260 A5 -0.01750 -0.04085 0.00559 -0.01749 0.16560 A6 -0.01869 -0.03403 -0.04085 -0.01869 -0.04085 D1 0.00815 -0.01121 -0.00516 0.00814 -0.00517 D2 0.00305 -0.00454 0.00195 0.00305 0.00196 D3 0.00306 -0.00454 0.00195 0.00306 0.00195 D4 -0.00203 0.00213 0.00907 -0.00203 0.00908 A6 D1 D2 D3 D4 A6 0.12597 D1 -0.01121 0.01778 D2 -0.00454 0.00078 0.00332 D3 -0.00454 0.00079 0.00102 0.00332 D4 0.00213 -0.01391 0.00125 0.00125 0.01871 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01372 0.04609 0.13300 0.16000 0.16000 Eigenvalues --- 0.19980 0.34651 0.43717 0.44553 0.44553 Eigenvalues --- 0.464441000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37231930D-02 Quartic linear search produced a step of -0.00525. Iteration 1 RMS(Cart)= 0.00002827 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 R2 2.70041 -0.00000 -0.00000 0.00000 -0.00000 2.70041 R3 1.91161 0.00000 -0.00000 0.00001 0.00000 1.91161 R4 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 R5 1.91161 0.00000 -0.00000 0.00001 0.00000 1.91161 A1 1.97354 -0.00060 -0.00001 0.00002 0.00001 1.97355 A2 1.91764 -0.00115 -0.00002 -0.00002 -0.00004 1.91760 A3 1.89817 -0.00064 -0.00001 0.00001 -0.00000 1.89817 A4 1.97354 -0.00060 -0.00001 0.00002 0.00001 1.97355 A5 1.89818 -0.00064 -0.00001 0.00001 -0.00000 1.89817 A6 1.91764 -0.00115 -0.00002 -0.00002 -0.00004 1.91760 D1 -0.80285 0.00394 0.00000 0.00000 0.00000 -0.80285 D2 1.33234 0.00161 -0.00004 -0.00001 -0.00005 1.33228 D3 1.33233 0.00161 -0.00004 -0.00001 -0.00005 1.33228 D4 -2.81567 -0.00072 -0.00008 -0.00003 -0.00010 -2.81577 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000061 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-5.902863D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.429 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0116 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0116 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.0754 -DE/DX = -0.0006 ! ! A2 A(1,2,5) 109.8727 -DE/DX = -0.0011 ! ! A3 A(3,2,5) 108.7573 -DE/DX = -0.0006 ! ! A4 A(2,3,4) 113.0755 -DE/DX = -0.0006 ! ! A5 A(2,3,6) 108.7575 -DE/DX = -0.0006 ! ! A6 A(4,3,6) 109.8728 -DE/DX = -0.0011 ! ! D1 D(1,2,3,4) -46.0001 -DE/DX = 0.0039 ! ! D2 D(1,2,3,6) 76.3372 -DE/DX = 0.0016 ! ! D3 D(5,2,3,4) 76.3369 -DE/DX = 0.0016 ! ! D4 D(5,2,3,6) -161.3258 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00280881 RMS(Int)= 0.00281302 Iteration 2 RMS(Cart)= 0.00001444 RMS(Int)= 0.00281299 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00281299 Iteration 1 RMS(Cart)= 0.00109283 RMS(Int)= 0.00109817 Iteration 2 RMS(Cart)= 0.00042651 RMS(Int)= 0.00122200 Iteration 3 RMS(Cart)= 0.00016671 RMS(Int)= 0.00132729 Iteration 4 RMS(Cart)= 0.00006520 RMS(Int)= 0.00137497 Iteration 5 RMS(Cart)= 0.00002550 RMS(Int)= 0.00139448 Iteration 6 RMS(Cart)= 0.00000998 RMS(Int)= 0.00140224 Iteration 7 RMS(Cart)= 0.00000390 RMS(Int)= 0.00140530 Iteration 8 RMS(Cart)= 0.00000153 RMS(Int)= 0.00140650 Iteration 9 RMS(Cart)= 0.00000060 RMS(Int)= 0.00140697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.192499 -0.812345 1.382866 2 7 0 0.211871 -0.315701 0.592717 3 7 0 1.454206 0.315700 0.908895 4 1 0 1.431656 0.812344 1.796217 5 1 0 -0.435776 0.390721 0.268962 6 1 0 2.177831 -0.390720 0.934128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017106 0.000000 3 N 2.051529 1.428997 0.000000 4 H 2.334170 2.051529 1.017106 0.000000 5 H 1.657509 1.011582 1.996792 2.448995 0.000000 6 H 2.448999 1.996794 1.011582 1.657509 2.807853 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.3858374 24.6208474 24.0476635 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5601555139 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.29D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000573 -0.002335 -0.002246 Rot= 1.000000 0.000154 -0.000000 -0.000603 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911978702 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001728430 0.002603624 0.000972824 2 7 0.001867599 -0.004470412 -0.000670268 3 7 -0.001320055 0.004470529 -0.001481494 4 1 0.001053134 -0.002603848 0.001680967 5 1 -0.000119029 0.000082369 -0.000297454 6 1 0.000246782 -0.000082261 -0.000204575 ------------------------------------------------------------------- Cartesian Forces: Max 0.004470529 RMS 0.001964847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003424885 RMS 0.001160787 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 316 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45333 R2 0.00278 0.27430 R3 0.00173 -0.00097 0.44113 R4 0.00780 0.00278 0.00173 0.45333 R5 0.00173 -0.00098 -0.00440 0.00173 0.44113 A1 -0.00743 0.04073 -0.00188 -0.00744 -0.00188 A2 0.00447 -0.02286 0.01280 0.00447 0.01281 A3 0.00793 0.05516 0.00716 0.00794 0.00716 A4 -0.00743 0.04074 -0.00187 -0.00743 -0.00188 A5 0.00794 0.05517 0.00716 0.00794 0.00717 A6 0.00447 -0.02285 0.01281 0.00447 0.01281 D1 -0.01037 -0.03813 0.00078 -0.01037 0.00079 D2 -0.00004 -0.00250 0.00123 -0.00004 0.00123 D3 -0.00004 -0.00250 0.00124 -0.00004 0.00124 D4 0.01029 0.03313 0.00169 0.01029 0.00168 A1 A2 A3 A4 A5 A1 0.16259 A2 -0.01869 0.12598 A3 -0.01749 -0.04084 0.16558 A4 0.00259 -0.01870 -0.01749 0.16260 A5 -0.01750 -0.04085 0.00559 -0.01749 0.16560 A6 -0.01869 -0.03403 -0.04085 -0.01869 -0.04085 D1 0.00815 -0.01121 -0.00516 0.00814 -0.00517 D2 0.00305 -0.00454 0.00195 0.00305 0.00196 D3 0.00306 -0.00454 0.00195 0.00306 0.00195 D4 -0.00203 0.00213 0.00907 -0.00203 0.00908 A6 D1 D2 D3 D4 A6 0.12597 D1 -0.01121 0.01778 D2 -0.00454 0.00078 0.00332 D3 -0.00454 0.00079 0.00102 0.00332 D4 0.00213 -0.01391 0.00125 0.00125 0.01871 ITU= 0 Eigenvalues --- 0.01374 0.04684 0.13288 0.16000 0.16000 Eigenvalues --- 0.19981 0.34661 0.43716 0.44553 0.44553 Eigenvalues --- 0.464441000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.42987740D-06 EMin= 1.37373187D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00413090 RMS(Int)= 0.00001778 Iteration 2 RMS(Cart)= 0.00001491 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92205 0.00017 0.00000 -0.00002 -0.00002 1.92204 R2 2.70041 0.00077 0.00000 0.00043 0.00043 2.70084 R3 1.91161 0.00023 0.00000 0.00018 0.00018 1.91179 R4 1.92205 0.00017 0.00000 -0.00002 -0.00002 1.92204 R5 1.91161 0.00023 0.00000 0.00018 0.00018 1.91179 A1 1.97089 -0.00039 0.00000 0.00205 0.00205 1.97293 A2 1.91249 -0.00103 0.00000 0.00351 0.00350 1.91599 A3 1.89532 -0.00045 0.00000 0.00190 0.00189 1.89721 A4 1.97089 -0.00039 0.00000 0.00205 0.00205 1.97293 A5 1.89532 -0.00045 0.00000 0.00190 0.00189 1.89721 A6 1.91250 -0.00103 0.00000 0.00351 0.00350 1.91599 D1 -0.78540 0.00342 0.00000 0.00000 -0.00000 -0.78540 D2 1.33944 0.00155 0.00000 0.00714 0.00715 1.34658 D3 1.33944 0.00155 0.00000 0.00714 0.00715 1.34658 D4 -2.81891 -0.00032 0.00000 0.01429 0.01429 -2.80462 Item Value Threshold Converged? Maximum Force 0.000770 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.008046 0.001800 NO RMS Displacement 0.004129 0.001200 NO Predicted change in Energy=-3.765306D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.195323 -0.812417 1.383921 2 7 0 0.210966 -0.315338 0.595042 3 7 0 1.453890 0.315338 0.911370 4 1 0 1.433633 0.812416 1.798494 5 1 0 -0.435497 0.389255 0.264704 6 1 0 2.179620 -0.389254 0.930255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017097 0.000000 3 N 2.053056 1.429222 0.000000 4 H 2.337831 2.053056 1.017097 0.000000 5 H 1.659622 1.011677 1.998356 2.454633 0.000000 6 H 2.454636 1.998357 1.011677 1.659622 2.808536 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.5356733 24.5915176 24.0304465 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5488770357 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.33D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000769 0.000535 0.003023 Rot= 1.000000 -0.000035 -0.000000 0.000138 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911982409 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001676222 0.002836913 0.000923001 2 7 0.002431472 -0.004415506 -0.000731597 3 7 -0.001785939 0.004415583 -0.001804895 4 1 0.001031049 -0.002837115 0.001612210 5 1 -0.000001695 -0.000000374 0.000000364 6 1 0.000001334 0.000000498 0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415583 RMS 0.002045453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003693536 RMS 0.001220607 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 316 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.71D-06 DEPred=-3.77D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 8.4853D-01 5.5853D-02 Trust test= 9.84D-01 RLast= 1.86D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45332 R2 0.00268 0.27357 R3 0.00169 -0.00126 0.44102 R4 0.00780 0.00269 0.00169 0.45332 R5 0.00169 -0.00126 -0.00450 0.00169 0.44102 A1 -0.00740 0.04079 -0.00188 -0.00741 -0.00188 A2 0.00448 -0.02282 0.01281 0.00448 0.01282 A3 0.00797 0.05527 0.00718 0.00797 0.00718 A4 -0.00740 0.04080 -0.00187 -0.00740 -0.00187 A5 0.00797 0.05528 0.00718 0.00798 0.00719 A6 0.00448 -0.02281 0.01282 0.00449 0.01282 D1 -0.01035 -0.03791 0.00087 -0.01035 0.00088 D2 -0.00002 -0.00241 0.00126 -0.00002 0.00126 D3 -0.00002 -0.00241 0.00126 -0.00002 0.00126 D4 0.01031 0.03310 0.00165 0.01031 0.00164 A1 A2 A3 A4 A5 A1 0.16266 A2 -0.01867 0.12599 A3 -0.01742 -0.04082 0.16566 A4 0.00266 -0.01867 -0.01742 0.16266 A5 -0.01743 -0.04082 0.00566 -0.01743 0.16567 A6 -0.01866 -0.03402 -0.04082 -0.01866 -0.04083 D1 0.00812 -0.01122 -0.00521 0.00811 -0.00521 D2 0.00308 -0.00453 0.00199 0.00308 0.00199 D3 0.00309 -0.00453 0.00198 0.00309 0.00198 D4 -0.00194 0.00216 0.00918 -0.00194 0.00918 A6 D1 D2 D3 D4 A6 0.12598 D1 -0.01123 0.01771 D2 -0.00453 0.00075 0.00333 D3 -0.00453 0.00075 0.00103 0.00333 D4 0.00217 -0.01391 0.00131 0.00131 0.01883 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01395 0.04632 0.13277 0.16000 0.16000 Eigenvalues --- 0.19973 0.34623 0.43702 0.44553 0.44553 Eigenvalues --- 0.464391000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39536019D-02 Quartic linear search produced a step of -0.00561. Iteration 1 RMS(Cart)= 0.00003020 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92204 -0.00000 0.00000 0.00000 0.00000 1.92204 R2 2.70084 -0.00000 -0.00000 0.00001 0.00000 2.70084 R3 1.91179 0.00000 -0.00000 0.00001 0.00000 1.91180 R4 1.92204 -0.00000 0.00000 0.00000 0.00000 1.92204 R5 1.91179 0.00000 -0.00000 0.00001 0.00000 1.91180 A1 1.97293 -0.00056 -0.00001 0.00002 0.00000 1.97293 A2 1.91599 -0.00108 -0.00002 -0.00002 -0.00004 1.91595 A3 1.89721 -0.00060 -0.00001 0.00000 -0.00001 1.89720 A4 1.97293 -0.00056 -0.00001 0.00001 0.00000 1.97294 A5 1.89721 -0.00060 -0.00001 0.00000 -0.00001 1.89721 A6 1.91599 -0.00108 -0.00002 -0.00002 -0.00004 1.91595 D1 -0.78540 0.00369 0.00000 0.00000 0.00000 -0.78540 D2 1.34658 0.00151 -0.00004 -0.00002 -0.00006 1.34653 D3 1.34658 0.00151 -0.00004 -0.00002 -0.00006 1.34653 D4 -2.80462 -0.00067 -0.00008 -0.00003 -0.00011 -2.80473 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000065 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-5.481301D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4292 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0117 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0117 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.0406 -DE/DX = -0.0006 ! ! A2 A(1,2,5) 109.7782 -DE/DX = -0.0011 ! ! A3 A(3,2,5) 108.7022 -DE/DX = -0.0006 ! ! A4 A(2,3,4) 113.0407 -DE/DX = -0.0006 ! ! A5 A(2,3,6) 108.7023 -DE/DX = -0.0006 ! ! A6 A(4,3,6) 109.7783 -DE/DX = -0.0011 ! ! D1 D(1,2,3,4) -45.0001 -DE/DX = 0.0037 ! ! D2 D(1,2,3,6) 77.1536 -DE/DX = 0.0015 ! ! D3 D(5,2,3,4) 77.1535 -DE/DX = 0.0015 ! ! D4 D(5,2,3,6) -160.6928 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00280150 RMS(Int)= 0.00281558 Iteration 2 RMS(Cart)= 0.00001449 RMS(Int)= 0.00281555 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00281555 Iteration 1 RMS(Cart)= 0.00109194 RMS(Int)= 0.00110115 Iteration 2 RMS(Cart)= 0.00042693 RMS(Int)= 0.00122540 Iteration 3 RMS(Cart)= 0.00016717 RMS(Int)= 0.00133124 Iteration 4 RMS(Cart)= 0.00006550 RMS(Int)= 0.00137927 Iteration 5 RMS(Cart)= 0.00002567 RMS(Int)= 0.00139897 Iteration 6 RMS(Cart)= 0.00001006 RMS(Int)= 0.00140682 Iteration 7 RMS(Cart)= 0.00000394 RMS(Int)= 0.00140991 Iteration 8 RMS(Cart)= 0.00000155 RMS(Int)= 0.00141113 Iteration 9 RMS(Cart)= 0.00000061 RMS(Int)= 0.00141161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.194570 -0.807273 1.386440 2 7 0 0.212281 -0.317154 0.593503 3 7 0 1.453471 0.317154 0.909389 4 1 0 1.431767 0.807272 1.800347 5 1 0 -0.434578 0.387696 0.264484 6 1 0 2.178918 -0.387695 0.929622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017100 0.000000 3 N 2.051329 1.429224 0.000000 4 H 2.328743 2.051329 1.017100 0.000000 5 H 1.656606 1.011679 1.996399 2.453195 0.000000 6 H 2.453197 1.996400 1.011680 1.656606 2.806066 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.3506008 24.6011038 24.0628437 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5579447652 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.29D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000566 -0.002358 -0.002217 Rot= 1.000000 0.000155 -0.000000 -0.000609 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912080791 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001619774 0.002421940 0.000884908 2 7 0.001706418 -0.004184089 -0.000591779 3 7 -0.001216001 0.004184197 -0.001335479 4 1 0.000999717 -0.002422160 0.001551788 5 1 -0.000117868 0.000079835 -0.000301101 6 1 0.000247507 -0.000079723 -0.000208336 ------------------------------------------------------------------- Cartesian Forces: Max 0.004184197 RMS 0.001830409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003175481 RMS 0.001081306 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 317 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45332 R2 0.00268 0.27357 R3 0.00169 -0.00126 0.44102 R4 0.00780 0.00269 0.00169 0.45332 R5 0.00169 -0.00126 -0.00450 0.00169 0.44102 A1 -0.00740 0.04079 -0.00188 -0.00741 -0.00188 A2 0.00448 -0.02282 0.01281 0.00448 0.01282 A3 0.00797 0.05527 0.00718 0.00797 0.00718 A4 -0.00740 0.04080 -0.00187 -0.00740 -0.00187 A5 0.00797 0.05528 0.00718 0.00798 0.00719 A6 0.00448 -0.02281 0.01282 0.00449 0.01282 D1 -0.01035 -0.03791 0.00087 -0.01035 0.00088 D2 -0.00002 -0.00241 0.00126 -0.00002 0.00126 D3 -0.00002 -0.00241 0.00126 -0.00002 0.00126 D4 0.01031 0.03310 0.00165 0.01031 0.00164 A1 A2 A3 A4 A5 A1 0.16266 A2 -0.01867 0.12599 A3 -0.01742 -0.04082 0.16566 A4 0.00266 -0.01867 -0.01742 0.16266 A5 -0.01743 -0.04082 0.00566 -0.01743 0.16567 A6 -0.01866 -0.03402 -0.04082 -0.01866 -0.04083 D1 0.00812 -0.01122 -0.00521 0.00811 -0.00521 D2 0.00308 -0.00453 0.00199 0.00308 0.00199 D3 0.00309 -0.00453 0.00198 0.00309 0.00198 D4 -0.00194 0.00216 0.00918 -0.00194 0.00918 A6 D1 D2 D3 D4 A6 0.12598 D1 -0.01123 0.01771 D2 -0.00453 0.00075 0.00333 D3 -0.00453 0.00075 0.00103 0.00333 D4 0.00217 -0.01391 0.00131 0.00131 0.01883 ITU= 0 Eigenvalues --- 0.01397 0.04707 0.13265 0.16000 0.16000 Eigenvalues --- 0.19975 0.34633 0.43701 0.44553 0.44553 Eigenvalues --- 0.464391000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.49929814D-06 EMin= 1.39684666D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00410850 RMS(Int)= 0.00001755 Iteration 2 RMS(Cart)= 0.00001472 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000569 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92204 0.00017 0.00000 -0.00002 -0.00002 1.92202 R2 2.70084 0.00078 0.00000 0.00046 0.00046 2.70130 R3 1.91180 0.00023 0.00000 0.00018 0.00018 1.91198 R4 1.92204 0.00017 0.00000 -0.00002 -0.00002 1.92202 R5 1.91180 0.00023 0.00000 0.00018 0.00018 1.91198 A1 1.97028 -0.00035 0.00000 0.00203 0.00202 1.97230 A2 1.91082 -0.00096 0.00000 0.00351 0.00350 1.91432 A3 1.89435 -0.00041 0.00000 0.00189 0.00188 1.89623 A4 1.97028 -0.00035 0.00000 0.00203 0.00202 1.97230 A5 1.89435 -0.00041 0.00000 0.00189 0.00188 1.89624 A6 1.91082 -0.00096 0.00000 0.00351 0.00350 1.91432 D1 -0.76795 0.00318 0.00000 0.00000 0.00000 -0.76795 D2 1.35369 0.00145 0.00000 0.00710 0.00710 1.36080 D3 1.35369 0.00145 0.00000 0.00710 0.00711 1.36080 D4 -2.80786 -0.00027 0.00000 0.01420 0.01421 -2.79365 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.007986 0.001800 NO RMS Displacement 0.004107 0.001200 NO Predicted change in Energy=-3.796222D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.197386 -0.807338 1.387486 2 7 0 0.211366 -0.316786 0.595809 3 7 0 1.453173 0.316785 0.911852 4 1 0 1.433740 0.807337 1.802611 5 1 0 -0.434287 0.386226 0.260257 6 1 0 2.180683 -0.386225 0.925771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017090 0.000000 3 N 2.052858 1.429468 0.000000 4 H 2.332398 2.052858 1.017090 0.000000 5 H 1.658723 1.011775 1.997974 2.458804 0.000000 6 H 2.458806 1.997975 1.011775 1.658723 2.806716 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.4983300 24.5713200 24.0453196 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5464176431 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.33D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000764 0.000550 0.003003 Rot= 1.000000 -0.000036 -0.000000 0.000142 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912084529 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001568773 0.002655520 0.000834282 2 7 0.002278425 -0.004131048 -0.000654600 3 7 -0.001688319 0.004131121 -0.001664093 4 1 0.000979083 -0.002655716 0.001482908 5 1 -0.000001556 -0.000000203 0.000000511 6 1 0.000001140 0.000000326 0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.004131121 RMS 0.001911811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003445691 RMS 0.001139374 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 317 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.74D-06 DEPred=-3.80D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 8.4853D-01 5.5559D-02 Trust test= 9.85D-01 RLast= 1.85D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45332 R2 0.00258 0.27284 R3 0.00164 -0.00154 0.44092 R4 0.00779 0.00259 0.00164 0.45332 R5 0.00164 -0.00154 -0.00461 0.00164 0.44092 A1 -0.00737 0.04085 -0.00187 -0.00738 -0.00187 A2 0.00449 -0.02277 0.01282 0.00450 0.01282 A3 0.00801 0.05539 0.00720 0.00801 0.00720 A4 -0.00737 0.04087 -0.00187 -0.00738 -0.00187 A5 0.00801 0.05540 0.00720 0.00802 0.00721 A6 0.00450 -0.02277 0.01283 0.00450 0.01283 D1 -0.01033 -0.03770 0.00096 -0.01033 0.00096 D2 0.00001 -0.00232 0.00128 0.00001 0.00128 D3 0.00001 -0.00232 0.00128 0.00000 0.00128 D4 0.01034 0.03307 0.00161 0.01034 0.00161 A1 A2 A3 A4 A5 A1 0.16272 A2 -0.01864 0.12600 A3 -0.01735 -0.04079 0.16573 A4 0.00273 -0.01865 -0.01735 0.16273 A5 -0.01736 -0.04079 0.00574 -0.01735 0.16574 A6 -0.01863 -0.03401 -0.04080 -0.01864 -0.04080 D1 0.00808 -0.01124 -0.00526 0.00808 -0.00527 D2 0.00311 -0.00452 0.00202 0.00311 0.00202 D3 0.00312 -0.00452 0.00201 0.00312 0.00201 D4 -0.00184 0.00220 0.00929 -0.00184 0.00930 A6 D1 D2 D3 D4 A6 0.12599 D1 -0.01124 0.01766 D2 -0.00452 0.00072 0.00334 D3 -0.00452 0.00072 0.00104 0.00334 D4 0.00221 -0.01393 0.00136 0.00136 0.01895 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01419 0.04654 0.13252 0.16000 0.16000 Eigenvalues --- 0.19966 0.34595 0.43687 0.44553 0.44553 Eigenvalues --- 0.464341000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41857849D-02 Quartic linear search produced a step of -0.00594. Iteration 1 RMS(Cart)= 0.00003214 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92202 -0.00000 0.00000 0.00000 0.00000 1.92202 R2 2.70130 -0.00000 -0.00000 0.00001 0.00001 2.70131 R3 1.91198 0.00000 -0.00000 0.00001 0.00000 1.91198 R4 1.92202 -0.00000 0.00000 0.00000 0.00000 1.92202 R5 1.91198 0.00000 -0.00000 0.00001 0.00000 1.91198 A1 1.97230 -0.00052 -0.00001 0.00001 0.00000 1.97230 A2 1.91432 -0.00101 -0.00002 -0.00002 -0.00004 1.91428 A3 1.89623 -0.00056 -0.00001 0.00000 -0.00001 1.89622 A4 1.97230 -0.00052 -0.00001 0.00001 0.00000 1.97230 A5 1.89624 -0.00056 -0.00001 0.00000 -0.00001 1.89623 A6 1.91432 -0.00101 -0.00002 -0.00002 -0.00004 1.91428 D1 -0.76795 0.00345 -0.00000 0.00000 0.00000 -0.76795 D2 1.36080 0.00141 -0.00004 -0.00002 -0.00006 1.36074 D3 1.36080 0.00141 -0.00004 -0.00002 -0.00006 1.36074 D4 -2.79365 -0.00062 -0.00008 -0.00003 -0.00012 -2.79377 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000069 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-5.083661D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4295 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0118 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0118 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.0044 -DE/DX = -0.0005 ! ! A2 A(1,2,5) 109.6827 -DE/DX = -0.001 ! ! A3 A(3,2,5) 108.6463 -DE/DX = -0.0006 ! ! A4 A(2,3,4) 113.0044 -DE/DX = -0.0005 ! ! A5 A(2,3,6) 108.6463 -DE/DX = -0.0006 ! ! A6 A(4,3,6) 109.6827 -DE/DX = -0.001 ! ! D1 D(1,2,3,4) -44.0001 -DE/DX = 0.0034 ! ! D2 D(1,2,3,6) 77.9679 -DE/DX = 0.0014 ! ! D3 D(5,2,3,4) 77.9678 -DE/DX = 0.0014 ! ! D4 D(5,2,3,6) -160.0641 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00279413 RMS(Int)= 0.00281817 Iteration 2 RMS(Cart)= 0.00001455 RMS(Int)= 0.00281814 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00281814 Iteration 1 RMS(Cart)= 0.00109105 RMS(Int)= 0.00110419 Iteration 2 RMS(Cart)= 0.00042736 RMS(Int)= 0.00122885 Iteration 3 RMS(Cart)= 0.00016764 RMS(Int)= 0.00133526 Iteration 4 RMS(Cart)= 0.00006580 RMS(Int)= 0.00138365 Iteration 5 RMS(Cart)= 0.00002583 RMS(Int)= 0.00140353 Iteration 6 RMS(Cart)= 0.00001014 RMS(Int)= 0.00141147 Iteration 7 RMS(Cart)= 0.00000398 RMS(Int)= 0.00141460 Iteration 8 RMS(Cart)= 0.00000156 RMS(Int)= 0.00141584 Iteration 9 RMS(Cart)= 0.00000061 RMS(Int)= 0.00141632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.196650 -0.802185 1.389961 2 7 0 0.212686 -0.318615 0.594296 3 7 0 1.452737 0.318615 0.909892 4 1 0 1.431910 0.802184 1.804434 5 1 0 -0.433375 0.384647 0.260050 6 1 0 2.179981 -0.384646 0.925153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017093 0.000000 3 N 2.051130 1.429472 0.000000 4 H 2.323358 2.051130 1.017093 0.000000 5 H 1.655690 1.011777 1.996015 2.457387 0.000000 6 H 2.457388 1.996016 1.011778 1.655690 2.804248 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.3142496 24.5810267 24.0775166 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5554706884 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.29D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000558 -0.002380 -0.002187 Rot= 1.000000 0.000157 -0.000000 -0.000615 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912175925 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001511296 0.002240411 0.000801330 2 7 0.001545112 -0.003898138 -0.000517611 3 7 -0.001109767 0.003898229 -0.001193201 4 1 0.000944383 -0.002240612 0.001426492 5 1 -0.000116654 0.000077253 -0.000304829 6 1 0.000248222 -0.000077143 -0.000212182 ------------------------------------------------------------------- Cartesian Forces: Max 0.003898229 RMS 0.001696729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002928215 RMS 0.001002820 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 318 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45332 R2 0.00258 0.27284 R3 0.00164 -0.00154 0.44092 R4 0.00779 0.00259 0.00164 0.45332 R5 0.00164 -0.00154 -0.00461 0.00164 0.44092 A1 -0.00737 0.04085 -0.00187 -0.00738 -0.00187 A2 0.00449 -0.02277 0.01282 0.00450 0.01282 A3 0.00801 0.05539 0.00720 0.00801 0.00720 A4 -0.00737 0.04087 -0.00187 -0.00738 -0.00187 A5 0.00801 0.05540 0.00720 0.00802 0.00721 A6 0.00450 -0.02277 0.01283 0.00450 0.01283 D1 -0.01033 -0.03770 0.00096 -0.01033 0.00096 D2 0.00001 -0.00232 0.00128 0.00001 0.00128 D3 0.00001 -0.00232 0.00128 0.00000 0.00128 D4 0.01034 0.03307 0.00161 0.01034 0.00161 A1 A2 A3 A4 A5 A1 0.16272 A2 -0.01864 0.12600 A3 -0.01735 -0.04079 0.16573 A4 0.00273 -0.01865 -0.01735 0.16273 A5 -0.01736 -0.04079 0.00574 -0.01735 0.16574 A6 -0.01863 -0.03401 -0.04080 -0.01864 -0.04080 D1 0.00808 -0.01124 -0.00526 0.00808 -0.00527 D2 0.00311 -0.00452 0.00202 0.00311 0.00202 D3 0.00312 -0.00452 0.00201 0.00312 0.00201 D4 -0.00184 0.00220 0.00929 -0.00184 0.00930 A6 D1 D2 D3 D4 A6 0.12599 D1 -0.01124 0.01766 D2 -0.00452 0.00072 0.00334 D3 -0.00452 0.00072 0.00104 0.00334 D4 0.00221 -0.01393 0.00136 0.00136 0.01895 ITU= 0 Eigenvalues --- 0.01420 0.04729 0.13240 0.16000 0.16000 Eigenvalues --- 0.19968 0.34605 0.43686 0.44553 0.44553 Eigenvalues --- 0.464341000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.57395162D-06 EMin= 1.42014133D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00408832 RMS(Int)= 0.00001735 Iteration 2 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000560 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92203 0.00017 0.00000 -0.00002 -0.00002 1.92201 R2 2.70131 0.00078 0.00000 0.00050 0.00050 2.70181 R3 1.91198 0.00023 0.00000 0.00018 0.00018 1.91216 R4 1.92203 0.00017 0.00000 -0.00002 -0.00002 1.92201 R5 1.91198 0.00023 0.00000 0.00018 0.00018 1.91216 A1 1.96964 -0.00031 0.00000 0.00201 0.00200 1.97164 A2 1.90913 -0.00089 0.00000 0.00352 0.00351 1.91264 A3 1.89337 -0.00036 0.00000 0.00188 0.00187 1.89525 A4 1.96964 -0.00031 0.00000 0.00201 0.00200 1.97164 A5 1.89337 -0.00036 0.00000 0.00188 0.00187 1.89525 A6 1.90913 -0.00089 0.00000 0.00352 0.00351 1.91264 D1 -0.75049 0.00293 0.00000 0.00000 0.00000 -0.75049 D2 1.36791 0.00135 0.00000 0.00706 0.00707 1.37498 D3 1.36791 0.00135 0.00000 0.00707 0.00707 1.37498 D4 -2.79688 -0.00022 0.00000 0.01413 0.01414 -2.78274 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.007932 0.001800 NO RMS Displacement 0.004086 0.001200 NO Predicted change in Energy=-3.829889D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.199457 -0.802244 1.390999 2 7 0 0.211760 -0.318241 0.596583 3 7 0 1.452456 0.318241 0.912343 4 1 0 1.433880 0.802243 1.806687 5 1 0 -0.433072 0.383173 0.255852 6 1 0 2.181721 -0.383172 0.921322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017082 0.000000 3 N 2.052660 1.429734 0.000000 4 H 2.327007 2.052660 1.017081 0.000000 5 H 1.657813 1.011873 1.997602 2.462970 0.000000 6 H 2.462971 1.997603 1.011873 1.657813 2.804867 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.4599473 24.5508005 24.0596978 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5437031661 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.33D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000760 0.000564 0.002985 Rot= 1.000000 -0.000037 -0.000000 0.000146 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912179697 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001461603 0.002474436 0.000749854 2 7 0.002125332 -0.003847293 -0.000581964 3 7 -0.001588574 0.003847358 -0.001527106 4 1 0.000925312 -0.002474614 0.001357499 5 1 -0.000001421 -0.000000040 0.000000647 6 1 0.000000954 0.000000153 0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.003847358 RMS 0.001778877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003200165 RMS 0.001058820 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 318 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.77D-06 DEPred=-3.83D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5299D-02 Trust test= 9.85D-01 RLast= 1.84D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45331 R2 0.00248 0.27209 R3 0.00160 -0.00182 0.44082 R4 0.00778 0.00249 0.00160 0.45331 R5 0.00160 -0.00182 -0.00471 0.00160 0.44082 A1 -0.00734 0.04092 -0.00186 -0.00735 -0.00186 A2 0.00451 -0.02274 0.01283 0.00451 0.01283 A3 0.00805 0.05552 0.00723 0.00805 0.00723 A4 -0.00734 0.04094 -0.00186 -0.00735 -0.00186 A5 0.00805 0.05552 0.00723 0.00806 0.00723 A6 0.00451 -0.02273 0.01283 0.00451 0.01284 D1 -0.01030 -0.03750 0.00104 -0.01031 0.00104 D2 0.00003 -0.00223 0.00130 0.00003 0.00130 D3 0.00003 -0.00223 0.00131 0.00003 0.00131 D4 0.01036 0.03304 0.00157 0.01036 0.00157 A1 A2 A3 A4 A5 A1 0.16279 A2 -0.01862 0.12601 A3 -0.01728 -0.04076 0.16581 A4 0.00279 -0.01862 -0.01727 0.16280 A5 -0.01728 -0.04077 0.00582 -0.01728 0.16582 A6 -0.01861 -0.03400 -0.04077 -0.01861 -0.04077 D1 0.00804 -0.01126 -0.00532 0.00804 -0.00532 D2 0.00314 -0.00451 0.00205 0.00315 0.00205 D3 0.00315 -0.00451 0.00204 0.00315 0.00204 D4 -0.00175 0.00224 0.00940 -0.00174 0.00941 A6 D1 D2 D3 D4 A6 0.12600 D1 -0.01126 0.01761 D2 -0.00451 0.00068 0.00335 D3 -0.00451 0.00069 0.00105 0.00335 D4 0.00225 -0.01394 0.00142 0.00141 0.01907 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01442 0.04677 0.13226 0.16000 0.16000 Eigenvalues --- 0.19959 0.34567 0.43673 0.44553 0.44553 Eigenvalues --- 0.464291000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.44196057D-02 Quartic linear search produced a step of -0.00625. Iteration 1 RMS(Cart)= 0.00003406 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92201 -0.00000 0.00000 0.00000 0.00000 1.92201 R2 2.70181 -0.00000 -0.00000 0.00001 0.00001 2.70182 R3 1.91216 0.00000 -0.00000 0.00001 0.00001 1.91217 R4 1.92201 -0.00000 0.00000 0.00000 0.00000 1.92201 R5 1.91216 0.00000 -0.00000 0.00001 0.00001 1.91217 A1 1.97164 -0.00049 -0.00001 0.00001 -0.00000 1.97164 A2 1.91264 -0.00094 -0.00002 -0.00002 -0.00004 1.91260 A3 1.89525 -0.00052 -0.00001 -0.00000 -0.00001 1.89523 A4 1.97164 -0.00049 -0.00001 0.00001 -0.00000 1.97164 A5 1.89525 -0.00052 -0.00001 -0.00000 -0.00001 1.89523 A6 1.91264 -0.00094 -0.00002 -0.00002 -0.00004 1.91260 D1 -0.75049 0.00320 -0.00000 0.00000 0.00000 -0.75049 D2 1.37498 0.00131 -0.00004 -0.00002 -0.00006 1.37491 D3 1.37498 0.00131 -0.00004 -0.00002 -0.00006 1.37491 D4 -2.78274 -0.00057 -0.00009 -0.00004 -0.00013 -2.78286 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-4.707323D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4297 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0119 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0119 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.9668 -DE/DX = -0.0005 ! ! A2 A(1,2,5) 109.5864 -DE/DX = -0.0009 ! ! A3 A(3,2,5) 108.5896 -DE/DX = -0.0005 ! ! A4 A(2,3,4) 112.9668 -DE/DX = -0.0005 ! ! A5 A(2,3,6) 108.5897 -DE/DX = -0.0005 ! ! A6 A(4,3,6) 109.5863 -DE/DX = -0.0009 ! ! D1 D(1,2,3,4) -43.0001 -DE/DX = 0.0032 ! ! D2 D(1,2,3,6) 78.7804 -DE/DX = 0.0013 ! ! D3 D(5,2,3,4) 78.7804 -DE/DX = 0.0013 ! ! D4 D(5,2,3,6) -159.4391 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00278670 RMS(Int)= 0.00282079 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00282076 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00282076 Iteration 1 RMS(Cart)= 0.00109014 RMS(Int)= 0.00110726 Iteration 2 RMS(Cart)= 0.00042780 RMS(Int)= 0.00123235 Iteration 3 RMS(Cart)= 0.00016812 RMS(Int)= 0.00133934 Iteration 4 RMS(Cart)= 0.00006611 RMS(Int)= 0.00138808 Iteration 5 RMS(Cart)= 0.00002600 RMS(Int)= 0.00140815 Iteration 6 RMS(Cart)= 0.00001023 RMS(Int)= 0.00141618 Iteration 7 RMS(Cart)= 0.00000402 RMS(Int)= 0.00141936 Iteration 8 RMS(Cart)= 0.00000158 RMS(Int)= 0.00142061 Iteration 9 RMS(Cart)= 0.00000062 RMS(Int)= 0.00142110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.198738 -0.797081 1.393430 2 7 0 0.213084 -0.320084 0.595096 3 7 0 1.452004 0.320084 0.910404 4 1 0 1.432087 0.797080 1.808479 5 1 0 -0.432168 0.381574 0.255658 6 1 0 2.181019 -0.381573 0.920719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017085 0.000000 3 N 2.050932 1.429740 0.000000 4 H 2.318018 2.050932 1.017085 0.000000 5 H 1.654764 1.011876 1.995639 2.461574 0.000000 6 H 2.461575 1.995640 1.011876 1.654764 2.802400 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.2768921 24.5606306 24.0916894 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5527420114 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.29D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000551 -0.002403 -0.002157 Rot= 1.000000 0.000158 -0.000000 -0.000621 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912264160 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001403134 0.002059308 0.000722128 2 7 0.001383906 -0.003613001 -0.000447783 3 7 -0.001001544 0.003613067 -0.001054793 4 1 0.000887235 -0.002059477 0.001305184 5 1 -0.000115386 0.000074625 -0.000308630 6 1 0.000248923 -0.000074522 -0.000216106 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613067 RMS 0.001564021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002683362 RMS 0.000925503 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 319 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45331 R2 0.00248 0.27209 R3 0.00160 -0.00182 0.44082 R4 0.00778 0.00249 0.00160 0.45331 R5 0.00160 -0.00182 -0.00471 0.00160 0.44082 A1 -0.00734 0.04092 -0.00186 -0.00735 -0.00186 A2 0.00451 -0.02274 0.01283 0.00451 0.01283 A3 0.00805 0.05552 0.00723 0.00805 0.00723 A4 -0.00734 0.04094 -0.00186 -0.00735 -0.00186 A5 0.00805 0.05552 0.00723 0.00806 0.00723 A6 0.00451 -0.02273 0.01283 0.00451 0.01284 D1 -0.01030 -0.03750 0.00104 -0.01031 0.00104 D2 0.00003 -0.00223 0.00130 0.00003 0.00130 D3 0.00003 -0.00223 0.00131 0.00003 0.00131 D4 0.01036 0.03304 0.00157 0.01036 0.00157 A1 A2 A3 A4 A5 A1 0.16279 A2 -0.01862 0.12601 A3 -0.01728 -0.04076 0.16581 A4 0.00279 -0.01862 -0.01727 0.16280 A5 -0.01728 -0.04077 0.00582 -0.01728 0.16582 A6 -0.01861 -0.03400 -0.04077 -0.01861 -0.04077 D1 0.00804 -0.01126 -0.00532 0.00804 -0.00532 D2 0.00314 -0.00451 0.00205 0.00315 0.00205 D3 0.00315 -0.00451 0.00204 0.00315 0.00204 D4 -0.00175 0.00224 0.00940 -0.00174 0.00941 A6 D1 D2 D3 D4 A6 0.12600 D1 -0.01126 0.01761 D2 -0.00451 0.00068 0.00335 D3 -0.00451 0.00069 0.00105 0.00335 D4 0.00225 -0.01394 0.00142 0.00141 0.01907 ITU= 0 Eigenvalues --- 0.01444 0.04752 0.13214 0.16000 0.16000 Eigenvalues --- 0.19961 0.34577 0.43672 0.44553 0.44553 Eigenvalues --- 0.464291000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.65342101D-06 EMin= 1.44360202D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00407016 RMS(Int)= 0.00001716 Iteration 2 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92201 0.00017 0.00000 -0.00003 -0.00003 1.92199 R2 2.70182 0.00079 0.00000 0.00053 0.00053 2.70235 R3 1.91217 0.00023 0.00000 0.00018 0.00018 1.91235 R4 1.92201 0.00017 0.00000 -0.00003 -0.00003 1.92199 R5 1.91217 0.00023 0.00000 0.00018 0.00018 1.91235 A1 1.96899 -0.00027 0.00000 0.00199 0.00198 1.97096 A2 1.90743 -0.00082 0.00000 0.00353 0.00352 1.91095 A3 1.89238 -0.00032 0.00000 0.00187 0.00187 1.89425 A4 1.96899 -0.00027 0.00000 0.00199 0.00198 1.97096 A5 1.89238 -0.00032 0.00000 0.00187 0.00187 1.89425 A6 1.90743 -0.00082 0.00000 0.00353 0.00352 1.91095 D1 -0.73304 0.00268 0.00000 0.00000 0.00000 -0.73304 D2 1.38209 0.00125 0.00000 0.00703 0.00704 1.38913 D3 1.38209 0.00125 0.00000 0.00703 0.00704 1.38913 D4 -2.78596 -0.00017 0.00000 0.01407 0.01407 -2.77188 Item Value Threshold Converged? Maximum Force 0.000786 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.007882 0.001800 NO RMS Displacement 0.004068 0.001200 NO Predicted change in Energy=-3.866087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.201538 -0.797133 1.394461 2 7 0 0.212149 -0.319703 0.597366 3 7 0 1.451741 0.319704 0.912845 4 1 0 1.434053 0.797132 1.810723 5 1 0 -0.431852 0.380094 0.251487 6 1 0 2.182736 -0.380094 0.916904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017071 0.000000 3 N 2.052463 1.430020 0.000000 4 H 2.321661 2.052463 1.017071 0.000000 5 H 1.656894 1.011972 1.997239 2.467132 0.000000 6 H 2.467132 1.997239 1.011972 1.656893 2.802987 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.4206217 24.5299732 24.0735880 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5407418843 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.33D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000755 0.000579 0.002968 Rot= 1.000000 -0.000038 -0.000000 0.000150 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912267969 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001354848 0.002293922 0.000669749 2 7 0.001972409 -0.003564669 -0.000513701 3 7 -0.001486886 0.003564722 -0.001394047 4 1 0.000869839 -0.002294071 0.001236078 5 1 -0.000001289 0.000000116 0.000000770 6 1 0.000000776 -0.000000020 0.000001151 ------------------------------------------------------------------- Cartesian Forces: Max 0.003564722 RMS 0.001646817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002957220 RMS 0.000979031 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 319 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.81D-06 DEPred=-3.87D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5071D-02 Trust test= 9.85D-01 RLast= 1.84D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45330 R2 0.00238 0.27133 R3 0.00156 -0.00210 0.44072 R4 0.00778 0.00239 0.00156 0.45330 R5 0.00156 -0.00210 -0.00480 0.00156 0.44072 A1 -0.00731 0.04100 -0.00186 -0.00732 -0.00186 A2 0.00452 -0.02270 0.01283 0.00452 0.01284 A3 0.00809 0.05565 0.00725 0.00809 0.00726 A4 -0.00731 0.04101 -0.00185 -0.00732 -0.00185 A5 0.00809 0.05566 0.00725 0.00810 0.00726 A6 0.00452 -0.02270 0.01284 0.00453 0.01284 D1 -0.01028 -0.03731 0.00111 -0.01029 0.00111 D2 0.00005 -0.00215 0.00132 0.00005 0.00132 D3 0.00005 -0.00215 0.00133 0.00005 0.00133 D4 0.01038 0.03301 0.00154 0.01038 0.00153 A1 A2 A3 A4 A5 A1 0.16286 A2 -0.01859 0.12602 A3 -0.01720 -0.04073 0.16590 A4 0.00286 -0.01860 -0.01720 0.16287 A5 -0.01720 -0.04074 0.00590 -0.01720 0.16591 A6 -0.01858 -0.03399 -0.04074 -0.01859 -0.04074 D1 0.00800 -0.01128 -0.00538 0.00800 -0.00538 D2 0.00317 -0.00450 0.00208 0.00317 0.00208 D3 0.00318 -0.00450 0.00207 0.00318 0.00207 D4 -0.00164 0.00228 0.00953 -0.00164 0.00953 A6 D1 D2 D3 D4 A6 0.12601 D1 -0.01128 0.01757 D2 -0.00450 0.00065 0.00336 D3 -0.00450 0.00065 0.00106 0.00336 D4 0.00228 -0.01396 0.00147 0.00146 0.01919 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01465 0.04701 0.13199 0.16000 0.16000 Eigenvalues --- 0.19952 0.34541 0.43659 0.44553 0.44553 Eigenvalues --- 0.464241000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.46549416D-02 Quartic linear search produced a step of -0.00653. Iteration 1 RMS(Cart)= 0.00003594 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 R2 2.70235 -0.00000 -0.00000 0.00002 0.00001 2.70236 R3 1.91235 0.00000 -0.00000 0.00001 0.00001 1.91235 R4 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 R5 1.91235 0.00000 -0.00000 0.00001 0.00001 1.91235 A1 1.97096 -0.00045 -0.00001 0.00001 -0.00001 1.97096 A2 1.91095 -0.00087 -0.00002 -0.00002 -0.00004 1.91091 A3 1.89425 -0.00048 -0.00001 -0.00000 -0.00002 1.89423 A4 1.97096 -0.00045 -0.00001 0.00001 -0.00001 1.97096 A5 1.89425 -0.00048 -0.00001 -0.00000 -0.00002 1.89423 A6 1.91095 -0.00087 -0.00002 -0.00002 -0.00004 1.91091 D1 -0.73304 0.00296 -0.00000 0.00000 0.00000 -0.73304 D2 1.38913 0.00122 -0.00005 -0.00002 -0.00007 1.38906 D3 1.38913 0.00122 -0.00005 -0.00002 -0.00007 1.38906 D4 -2.77188 -0.00053 -0.00009 -0.00004 -0.00013 -2.77202 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-4.350020D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.43 -DE/DX = 0.0 ! ! R3 R(2,5) 1.012 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.012 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.9279 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 109.4893 -DE/DX = -0.0009 ! ! A3 A(3,2,5) 108.5324 -DE/DX = -0.0005 ! ! A4 A(2,3,4) 112.9279 -DE/DX = -0.0004 ! ! A5 A(2,3,6) 108.5324 -DE/DX = -0.0005 ! ! A6 A(4,3,6) 109.4892 -DE/DX = -0.0009 ! ! D1 D(1,2,3,4) -42.0001 -DE/DX = 0.003 ! ! D2 D(1,2,3,6) 79.5913 -DE/DX = 0.0012 ! ! D3 D(5,2,3,4) 79.5914 -DE/DX = 0.0012 ! ! D4 D(5,2,3,6) -158.8172 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00277921 RMS(Int)= 0.00282344 Iteration 2 RMS(Cart)= 0.00001466 RMS(Int)= 0.00282341 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00282341 Iteration 1 RMS(Cart)= 0.00108923 RMS(Int)= 0.00111037 Iteration 2 RMS(Cart)= 0.00042824 RMS(Int)= 0.00123589 Iteration 3 RMS(Cart)= 0.00016861 RMS(Int)= 0.00134346 Iteration 4 RMS(Cart)= 0.00006642 RMS(Int)= 0.00139258 Iteration 5 RMS(Cart)= 0.00002617 RMS(Int)= 0.00141284 Iteration 6 RMS(Cart)= 0.00001031 RMS(Int)= 0.00142096 Iteration 7 RMS(Cart)= 0.00000407 RMS(Int)= 0.00142418 Iteration 8 RMS(Cart)= 0.00000160 RMS(Int)= 0.00142545 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00142595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.200837 -0.791962 1.396847 2 7 0 0.213477 -0.321560 0.595906 3 7 0 1.451272 0.321561 0.910928 4 1 0 1.432298 0.791961 1.812484 5 1 0 -0.430954 0.378476 0.251305 6 1 0 2.182034 -0.378475 0.916316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017075 0.000000 3 N 2.050735 1.430027 0.000000 4 H 2.312725 2.050735 1.017075 0.000000 5 H 1.653827 1.011974 1.995273 2.465757 0.000000 6 H 2.465757 1.995274 1.011975 1.653827 2.800522 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.2386230 24.5399294 24.1053691 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5497669365 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.29D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000543 -0.002426 -0.002127 Rot= 1.000000 0.000160 -0.000000 -0.000627 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912345558 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001295426 0.001878894 0.000647329 2 7 0.001223025 -0.003329107 -0.000382309 3 7 -0.000891522 0.003329145 -0.000920370 4 1 0.000828380 -0.001879020 0.001187954 5 1 -0.000114062 0.000071951 -0.000312499 6 1 0.000249605 -0.000071863 -0.000220104 ------------------------------------------------------------------- Cartesian Forces: Max 0.003329145 RMS 0.001432506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002441184 RMS 0.000849553 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 320 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45330 R2 0.00238 0.27133 R3 0.00156 -0.00210 0.44072 R4 0.00778 0.00239 0.00156 0.45330 R5 0.00156 -0.00210 -0.00480 0.00156 0.44072 A1 -0.00731 0.04100 -0.00186 -0.00732 -0.00186 A2 0.00452 -0.02270 0.01283 0.00452 0.01284 A3 0.00809 0.05565 0.00725 0.00809 0.00726 A4 -0.00731 0.04101 -0.00185 -0.00732 -0.00185 A5 0.00809 0.05566 0.00725 0.00810 0.00726 A6 0.00452 -0.02270 0.01284 0.00453 0.01284 D1 -0.01028 -0.03731 0.00111 -0.01029 0.00111 D2 0.00005 -0.00215 0.00132 0.00005 0.00132 D3 0.00005 -0.00215 0.00133 0.00005 0.00133 D4 0.01038 0.03301 0.00154 0.01038 0.00153 A1 A2 A3 A4 A5 A1 0.16286 A2 -0.01859 0.12602 A3 -0.01720 -0.04073 0.16590 A4 0.00286 -0.01860 -0.01720 0.16287 A5 -0.01720 -0.04074 0.00590 -0.01720 0.16591 A6 -0.01858 -0.03399 -0.04074 -0.01859 -0.04074 D1 0.00800 -0.01128 -0.00538 0.00800 -0.00538 D2 0.00317 -0.00450 0.00208 0.00317 0.00208 D3 0.00318 -0.00450 0.00207 0.00318 0.00207 D4 -0.00164 0.00228 0.00953 -0.00164 0.00953 A6 D1 D2 D3 D4 A6 0.12601 D1 -0.01128 0.01757 D2 -0.00450 0.00065 0.00336 D3 -0.00450 0.00065 0.00106 0.00336 D4 0.00228 -0.01396 0.00147 0.00146 0.01919 ITU= 0 Eigenvalues --- 0.01467 0.04775 0.13186 0.16000 0.16000 Eigenvalues --- 0.19954 0.34551 0.43658 0.44553 0.44553 Eigenvalues --- 0.464241000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.73733346D-06 EMin= 1.46721623D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00405383 RMS(Int)= 0.00001699 Iteration 2 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Iteration 1 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92199 0.00017 0.00000 -0.00003 -0.00003 1.92196 R2 2.70236 0.00079 0.00000 0.00056 0.00056 2.70292 R3 1.91235 0.00023 0.00000 0.00018 0.00018 1.91254 R4 1.92199 0.00017 0.00000 -0.00003 -0.00003 1.92196 R5 1.91236 0.00023 0.00000 0.00018 0.00018 1.91254 A1 1.96830 -0.00024 0.00000 0.00196 0.00196 1.97026 A2 1.90571 -0.00075 0.00000 0.00354 0.00353 1.90924 A3 1.89138 -0.00028 0.00000 0.00187 0.00186 1.89324 A4 1.96830 -0.00024 0.00000 0.00196 0.00196 1.97026 A5 1.89138 -0.00028 0.00000 0.00187 0.00186 1.89324 A6 1.90571 -0.00075 0.00000 0.00354 0.00353 1.90924 D1 -0.71559 0.00244 0.00000 0.00000 0.00000 -0.71559 D2 1.39625 0.00116 0.00000 0.00700 0.00701 1.40326 D3 1.39625 0.00116 0.00000 0.00700 0.00701 1.40326 D4 -2.77509 -0.00012 0.00000 0.01401 0.01402 -2.76108 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.007837 0.001800 NO RMS Displacement 0.004052 0.001200 NO Predicted change in Energy=-3.904619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.203629 -0.792006 1.397872 2 7 0 0.212531 -0.321173 0.598161 3 7 0 1.451025 0.321174 0.913360 4 1 0 1.434260 0.792005 1.814719 5 1 0 -0.430626 0.376991 0.247159 6 1 0 2.183728 -0.376990 0.912516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017060 0.000000 3 N 2.052267 1.430324 0.000000 4 H 2.316362 2.052267 1.017060 0.000000 5 H 1.655966 1.012071 1.996885 2.471291 0.000000 6 H 2.471291 1.996885 1.012071 1.655965 2.801077 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.3804371 24.5088515 24.0869971 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5375415752 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.33D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000751 0.000594 0.002952 Rot= 1.000000 -0.000039 -0.000000 0.000153 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912349407 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001248642 0.002114232 0.000593986 2 7 0.001819868 -0.003283594 -0.000449811 3 7 -0.001383443 0.003283632 -0.001265016 4 1 0.000812771 -0.002114342 0.001118725 5 1 -0.000001161 0.000000266 0.000000883 6 1 0.000000606 -0.000000194 0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.003283632 RMS 0.001515790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002717102 RMS 0.000900088 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 320 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.85D-06 DEPred=-3.90D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4872D-02 Trust test= 9.86D-01 RLast= 1.83D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45329 R2 0.00228 0.27057 R3 0.00152 -0.00237 0.44063 R4 0.00777 0.00229 0.00152 0.45329 R5 0.00152 -0.00237 -0.00490 0.00152 0.44063 A1 -0.00728 0.04108 -0.00184 -0.00729 -0.00184 A2 0.00453 -0.02267 0.01284 0.00454 0.01284 A3 0.00813 0.05579 0.00728 0.00814 0.00728 A4 -0.00728 0.04109 -0.00184 -0.00729 -0.00184 A5 0.00813 0.05579 0.00728 0.00814 0.00729 A6 0.00453 -0.02267 0.01284 0.00454 0.01285 D1 -0.01027 -0.03713 0.00118 -0.01027 0.00119 D2 0.00007 -0.00208 0.00134 0.00007 0.00134 D3 0.00007 -0.00208 0.00134 0.00006 0.00134 D4 0.01040 0.03297 0.00150 0.01040 0.00150 A1 A2 A3 A4 A5 A1 0.16293 A2 -0.01857 0.12603 A3 -0.01712 -0.04070 0.16598 A4 0.00294 -0.01857 -0.01712 0.16294 A5 -0.01712 -0.04071 0.00599 -0.01712 0.16600 A6 -0.01856 -0.03398 -0.04071 -0.01856 -0.04072 D1 0.00796 -0.01130 -0.00544 0.00795 -0.00544 D2 0.00320 -0.00449 0.00211 0.00320 0.00211 D3 0.00321 -0.00449 0.00210 0.00321 0.00210 D4 -0.00154 0.00232 0.00965 -0.00154 0.00966 A6 D1 D2 D3 D4 A6 0.12602 D1 -0.01130 0.01753 D2 -0.00449 0.00062 0.00337 D3 -0.00449 0.00062 0.00107 0.00337 D4 0.00232 -0.01399 0.00152 0.00151 0.01931 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01489 0.04724 0.13171 0.16000 0.16000 Eigenvalues --- 0.19945 0.34515 0.43646 0.44553 0.44553 Eigenvalues --- 0.464191000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.48916729D-02 Quartic linear search produced a step of -0.00679. Iteration 1 RMS(Cart)= 0.00003775 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92196 -0.00000 0.00000 0.00000 0.00000 1.92197 R2 2.70292 -0.00000 -0.00000 0.00002 0.00002 2.70294 R3 1.91254 0.00000 -0.00000 0.00001 0.00001 1.91254 R4 1.92196 -0.00000 0.00000 0.00000 0.00000 1.92197 R5 1.91254 0.00000 -0.00000 0.00001 0.00001 1.91254 A1 1.97026 -0.00041 -0.00001 0.00001 -0.00001 1.97025 A2 1.90924 -0.00081 -0.00002 -0.00002 -0.00004 1.90920 A3 1.89324 -0.00044 -0.00001 -0.00001 -0.00002 1.89322 A4 1.97026 -0.00041 -0.00001 0.00001 -0.00001 1.97025 A5 1.89324 -0.00044 -0.00001 -0.00001 -0.00002 1.89322 A6 1.90924 -0.00081 -0.00002 -0.00002 -0.00004 1.90920 D1 -0.71559 0.00272 -0.00000 0.00000 0.00000 -0.71559 D2 1.40326 0.00112 -0.00005 -0.00002 -0.00007 1.40319 D3 1.40326 0.00112 -0.00005 -0.00002 -0.00007 1.40319 D4 -2.76108 -0.00048 -0.00010 -0.00005 -0.00014 -2.76122 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-4.009793D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0171 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4303 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0121 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0171 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0121 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.8878 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 109.3915 -DE/DX = -0.0008 ! ! A3 A(3,2,5) 108.4746 -DE/DX = -0.0004 ! ! A4 A(2,3,4) 112.8877 -DE/DX = -0.0004 ! ! A5 A(2,3,6) 108.4746 -DE/DX = -0.0004 ! ! A6 A(4,3,6) 109.3915 -DE/DX = -0.0008 ! ! D1 D(1,2,3,4) -41.0001 -DE/DX = 0.0027 ! ! D2 D(1,2,3,6) 80.4009 -DE/DX = 0.0011 ! ! D3 D(5,2,3,4) 80.401 -DE/DX = 0.0011 ! ! D4 D(5,2,3,6) -158.1981 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00277167 RMS(Int)= 0.00282611 Iteration 2 RMS(Cart)= 0.00001472 RMS(Int)= 0.00282608 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00282608 Iteration 1 RMS(Cart)= 0.00108831 RMS(Int)= 0.00111351 Iteration 2 RMS(Cart)= 0.00042868 RMS(Int)= 0.00123946 Iteration 3 RMS(Cart)= 0.00016910 RMS(Int)= 0.00134763 Iteration 4 RMS(Cart)= 0.00006674 RMS(Int)= 0.00139712 Iteration 5 RMS(Cart)= 0.00002635 RMS(Int)= 0.00141758 Iteration 6 RMS(Cart)= 0.00001040 RMS(Int)= 0.00142579 Iteration 7 RMS(Cart)= 0.00000411 RMS(Int)= 0.00142905 Iteration 8 RMS(Cart)= 0.00000162 RMS(Int)= 0.00143034 Iteration 9 RMS(Cart)= 0.00000064 RMS(Int)= 0.00143085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.202948 -0.786828 1.400213 2 7 0 0.213864 -0.323043 0.596727 3 7 0 1.450539 0.323044 0.911464 4 1 0 1.432542 0.786826 1.816450 5 1 0 -0.429735 0.375353 0.246990 6 1 0 2.183025 -0.375353 0.911942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017063 0.000000 3 N 2.050539 1.430333 0.000000 4 H 2.307481 2.050539 1.017063 0.000000 5 H 1.652882 1.012074 1.994917 2.469937 0.000000 6 H 2.469937 1.994917 1.012074 1.652882 2.798613 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.1995244 24.5189365 24.1185624 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5465531864 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.28D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000535 -0.002448 -0.002097 Rot= 1.000000 0.000161 0.000000 -0.000633 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912420190 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001188304 0.001699423 0.000576947 2 7 0.001062686 -0.003046869 -0.000321188 3 7 -0.000779895 0.003046879 -0.000790039 4 1 0.000767929 -0.001699500 0.001074882 5 1 -0.000112683 0.000069232 -0.000316430 6 1 0.000250266 -0.000069165 -0.000224172 ------------------------------------------------------------------- Cartesian Forces: Max 0.003046879 RMS 0.001302421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002201929 RMS 0.000775202 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 321 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45329 R2 0.00228 0.27057 R3 0.00152 -0.00237 0.44063 R4 0.00777 0.00229 0.00152 0.45329 R5 0.00152 -0.00237 -0.00490 0.00152 0.44063 A1 -0.00728 0.04108 -0.00184 -0.00729 -0.00184 A2 0.00453 -0.02267 0.01284 0.00454 0.01284 A3 0.00813 0.05579 0.00728 0.00814 0.00728 A4 -0.00728 0.04109 -0.00184 -0.00729 -0.00184 A5 0.00813 0.05579 0.00728 0.00814 0.00729 A6 0.00453 -0.02267 0.01284 0.00454 0.01285 D1 -0.01027 -0.03713 0.00118 -0.01027 0.00119 D2 0.00007 -0.00208 0.00134 0.00007 0.00134 D3 0.00007 -0.00208 0.00134 0.00006 0.00134 D4 0.01040 0.03297 0.00150 0.01040 0.00150 A1 A2 A3 A4 A5 A1 0.16293 A2 -0.01857 0.12603 A3 -0.01712 -0.04070 0.16598 A4 0.00294 -0.01857 -0.01712 0.16294 A5 -0.01712 -0.04071 0.00599 -0.01712 0.16600 A6 -0.01856 -0.03398 -0.04071 -0.01856 -0.04072 D1 0.00796 -0.01130 -0.00544 0.00795 -0.00544 D2 0.00320 -0.00449 0.00211 0.00320 0.00211 D3 0.00321 -0.00449 0.00210 0.00321 0.00210 D4 -0.00154 0.00232 0.00965 -0.00154 0.00966 A6 D1 D2 D3 D4 A6 0.12602 D1 -0.01130 0.01753 D2 -0.00449 0.00062 0.00337 D3 -0.00449 0.00062 0.00107 0.00337 D4 0.00232 -0.01399 0.00152 0.00151 0.01931 ITU= 0 Eigenvalues --- 0.01491 0.04798 0.13158 0.16000 0.16000 Eigenvalues --- 0.19947 0.34525 0.43645 0.44553 0.44553 Eigenvalues --- 0.464191000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.82535448D-06 EMin= 1.49097177D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00403918 RMS(Int)= 0.00001684 Iteration 2 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000537 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000537 Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92197 0.00017 0.00000 -0.00003 -0.00003 1.92194 R2 2.70294 0.00080 0.00000 0.00059 0.00059 2.70353 R3 1.91254 0.00023 0.00000 0.00018 0.00018 1.91272 R4 1.92197 0.00017 0.00000 -0.00003 -0.00003 1.92194 R5 1.91254 0.00023 0.00000 0.00018 0.00018 1.91272 A1 1.96760 -0.00020 0.00000 0.00194 0.00194 1.96954 A2 1.90398 -0.00068 0.00000 0.00356 0.00354 1.90753 A3 1.89036 -0.00024 0.00000 0.00186 0.00186 1.89222 A4 1.96760 -0.00020 0.00000 0.00194 0.00194 1.96954 A5 1.89036 -0.00024 0.00000 0.00186 0.00186 1.89222 A6 1.90398 -0.00068 0.00000 0.00356 0.00354 1.90753 D1 -0.69813 0.00220 0.00000 0.00000 0.00000 -0.69813 D2 1.41039 0.00106 0.00000 0.00698 0.00698 1.41737 D3 1.41039 0.00106 0.00000 0.00698 0.00698 1.41737 D4 -2.76428 -0.00008 0.00000 0.01396 0.01396 -2.75031 Item Value Threshold Converged? Maximum Force 0.000797 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.007795 0.001800 NO RMS Displacement 0.004037 0.001200 NO Predicted change in Energy=-3.945311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.205732 -0.786863 1.401233 2 7 0 0.212908 -0.322650 0.598967 3 7 0 1.450309 0.322651 0.913888 4 1 0 1.434501 0.786862 1.818676 5 1 0 -0.429393 0.373862 0.242865 6 1 0 2.184697 -0.373862 0.908156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017047 0.000000 3 N 2.052072 1.430646 0.000000 4 H 2.311112 2.052071 1.017047 0.000000 5 H 1.655030 1.012170 1.996540 2.475449 0.000000 6 H 2.475449 1.996540 1.012170 1.655029 2.799137 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.3394664 24.4874485 24.0999317 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5341096303 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.32D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000748 0.000609 0.002938 Rot= 1.000000 -0.000040 -0.000000 0.000157 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912424080 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001143113 0.001935613 0.000522571 2 7 0.001667917 -0.003004472 -0.000390283 3 7 -0.001278432 0.003004493 -0.001140102 4 1 0.000754219 -0.001935678 0.001005512 5 1 -0.000001035 0.000000412 0.000000986 6 1 0.000000443 -0.000000368 0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.003004493 RMS 0.001385950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002480051 RMS 0.000822069 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 321 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.89D-06 DEPred=-3.95D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4700D-02 Trust test= 9.86D-01 RLast= 1.82D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45328 R2 0.00218 0.26980 R3 0.00148 -0.00264 0.44054 R4 0.00776 0.00218 0.00148 0.45328 R5 0.00148 -0.00264 -0.00499 0.00148 0.44054 A1 -0.00725 0.04116 -0.00183 -0.00726 -0.00183 A2 0.00454 -0.02264 0.01284 0.00455 0.01285 A3 0.00817 0.05593 0.00731 0.00818 0.00731 A4 -0.00725 0.04117 -0.00183 -0.00726 -0.00183 A5 0.00818 0.05593 0.00731 0.00818 0.00732 A6 0.00454 -0.02264 0.01285 0.00455 0.01285 D1 -0.01025 -0.03695 0.00125 -0.01025 0.00125 D2 0.00009 -0.00200 0.00136 0.00008 0.00136 D3 0.00008 -0.00201 0.00136 0.00008 0.00136 D4 0.01042 0.03293 0.00147 0.01042 0.00147 A1 A2 A3 A4 A5 A1 0.16301 A2 -0.01854 0.12603 A3 -0.01703 -0.04067 0.16608 A4 0.00301 -0.01854 -0.01703 0.16301 A5 -0.01704 -0.04068 0.00608 -0.01704 0.16609 A6 -0.01853 -0.03397 -0.04068 -0.01853 -0.04069 D1 0.00791 -0.01131 -0.00551 0.00791 -0.00551 D2 0.00323 -0.00448 0.00214 0.00323 0.00214 D3 0.00324 -0.00448 0.00213 0.00324 0.00213 D4 -0.00144 0.00236 0.00978 -0.00143 0.00978 A6 D1 D2 D3 D4 A6 0.12603 D1 -0.01131 0.01750 D2 -0.00448 0.00059 0.00338 D3 -0.00448 0.00060 0.00108 0.00338 D4 0.00236 -0.01401 0.00156 0.00156 0.01944 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01513 0.04748 0.13141 0.16000 0.16000 Eigenvalues --- 0.19938 0.34491 0.43634 0.44553 0.44553 Eigenvalues --- 0.464141000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.51297003D-02 Quartic linear search produced a step of -0.00703. Iteration 1 RMS(Cart)= 0.00003951 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92194 -0.00000 0.00000 0.00000 0.00000 1.92194 R2 2.70353 -0.00000 -0.00000 0.00002 0.00002 2.70355 R3 1.91272 0.00000 -0.00000 0.00001 0.00001 1.91273 R4 1.92194 -0.00000 0.00000 0.00000 0.00000 1.92194 R5 1.91272 0.00000 -0.00000 0.00001 0.00001 1.91273 A1 1.96954 -0.00038 -0.00001 0.00000 -0.00001 1.96953 A2 1.90753 -0.00074 -0.00002 -0.00002 -0.00004 1.90749 A3 1.89222 -0.00041 -0.00001 -0.00001 -0.00002 1.89220 A4 1.96954 -0.00038 -0.00001 0.00000 -0.00001 1.96953 A5 1.89222 -0.00041 -0.00001 -0.00001 -0.00002 1.89220 A6 1.90753 -0.00074 -0.00002 -0.00002 -0.00004 1.90749 D1 -0.69813 0.00248 -0.00000 0.00000 0.00000 -0.69813 D2 1.41737 0.00102 -0.00005 -0.00002 -0.00007 1.41730 D3 1.41737 0.00102 -0.00005 -0.00002 -0.00007 1.41730 D4 -2.75031 -0.00044 -0.00010 -0.00005 -0.00015 -2.75046 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-3.684966D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.017 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4306 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0122 -DE/DX = 0.0 ! ! R4 R(3,4) 1.017 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0122 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.8463 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 109.2933 -DE/DX = -0.0007 ! ! A3 A(3,2,5) 108.4163 -DE/DX = -0.0004 ! ! A4 A(2,3,4) 112.8463 -DE/DX = -0.0004 ! ! A5 A(2,3,6) 108.4163 -DE/DX = -0.0004 ! ! A6 A(4,3,6) 109.2932 -DE/DX = -0.0007 ! ! D1 D(1,2,3,4) -40.0001 -DE/DX = 0.0025 ! ! D2 D(1,2,3,6) 81.2093 -DE/DX = 0.001 ! ! D3 D(5,2,3,4) 81.2094 -DE/DX = 0.001 ! ! D4 D(5,2,3,6) -157.5812 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00276409 RMS(Int)= 0.00282880 Iteration 2 RMS(Cart)= 0.00001477 RMS(Int)= 0.00282877 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00282877 Iteration 1 RMS(Cart)= 0.00108738 RMS(Int)= 0.00111668 Iteration 2 RMS(Cart)= 0.00042912 RMS(Int)= 0.00124307 Iteration 3 RMS(Cart)= 0.00016959 RMS(Int)= 0.00135184 Iteration 4 RMS(Cart)= 0.00006706 RMS(Int)= 0.00140170 Iteration 5 RMS(Cart)= 0.00002653 RMS(Int)= 0.00142236 Iteration 6 RMS(Cart)= 0.00001049 RMS(Int)= 0.00143067 Iteration 7 RMS(Cart)= 0.00000415 RMS(Int)= 0.00143398 Iteration 8 RMS(Cart)= 0.00000164 RMS(Int)= 0.00143529 Iteration 9 RMS(Cart)= 0.00000065 RMS(Int)= 0.00143581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.205070 -0.781678 1.403529 2 7 0 0.214245 -0.324533 0.597561 3 7 0 1.449807 0.324534 0.912014 4 1 0 1.432821 0.781677 1.820377 5 1 0 -0.428508 0.372205 0.242710 6 1 0 2.183994 -0.372204 0.907596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017051 0.000000 3 N 2.050343 1.430657 0.000000 4 H 2.302288 2.050343 1.017050 0.000000 5 H 1.651929 1.012173 1.994569 2.474116 0.000000 6 H 2.474115 1.994569 1.012173 1.651929 2.796674 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.1596676 24.4976650 24.1312760 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5431080491 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.28D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000528 -0.002471 -0.002066 Rot= 1.000000 0.000162 0.000000 -0.000638 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912488131 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001081898 0.001521143 0.000510987 2 7 0.000903107 -0.002766688 -0.000264410 3 7 -0.000666858 0.002766671 -0.000663891 4 1 0.000705994 -0.001521166 0.000966038 5 1 -0.000111247 0.000066468 -0.000320417 6 1 0.000250902 -0.000066428 -0.000228308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002766688 RMS 0.001174025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001965834 RMS 0.000702732 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 322 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45328 R2 0.00218 0.26980 R3 0.00148 -0.00264 0.44054 R4 0.00776 0.00218 0.00148 0.45328 R5 0.00148 -0.00264 -0.00499 0.00148 0.44054 A1 -0.00725 0.04116 -0.00183 -0.00726 -0.00183 A2 0.00454 -0.02264 0.01284 0.00455 0.01285 A3 0.00817 0.05593 0.00731 0.00818 0.00731 A4 -0.00725 0.04117 -0.00183 -0.00726 -0.00183 A5 0.00818 0.05593 0.00731 0.00818 0.00732 A6 0.00454 -0.02264 0.01285 0.00455 0.01285 D1 -0.01025 -0.03695 0.00125 -0.01025 0.00125 D2 0.00009 -0.00200 0.00136 0.00008 0.00136 D3 0.00008 -0.00201 0.00136 0.00008 0.00136 D4 0.01042 0.03293 0.00147 0.01042 0.00147 A1 A2 A3 A4 A5 A1 0.16301 A2 -0.01854 0.12603 A3 -0.01703 -0.04067 0.16608 A4 0.00301 -0.01854 -0.01703 0.16301 A5 -0.01704 -0.04068 0.00608 -0.01704 0.16609 A6 -0.01853 -0.03397 -0.04068 -0.01853 -0.04069 D1 0.00791 -0.01131 -0.00551 0.00791 -0.00551 D2 0.00323 -0.00448 0.00214 0.00323 0.00214 D3 0.00324 -0.00448 0.00213 0.00324 0.00213 D4 -0.00144 0.00236 0.00978 -0.00143 0.00978 A6 D1 D2 D3 D4 A6 0.12603 D1 -0.01131 0.01750 D2 -0.00448 0.00059 0.00338 D3 -0.00448 0.00060 0.00108 0.00338 D4 0.00236 -0.01401 0.00156 0.00156 0.01944 ITU= 0 Eigenvalues --- 0.01515 0.04822 0.13128 0.16000 0.16000 Eigenvalues --- 0.19940 0.34500 0.43633 0.44553 0.44553 Eigenvalues --- 0.464141000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.91719348D-06 EMin= 1.51485855D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00402607 RMS(Int)= 0.00001670 Iteration 2 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92195 0.00017 0.00000 -0.00003 -0.00003 1.92191 R2 2.70355 0.00080 0.00000 0.00062 0.00062 2.70417 R3 1.91273 0.00023 0.00000 0.00018 0.00018 1.91291 R4 1.92195 0.00017 0.00000 -0.00003 -0.00003 1.92191 R5 1.91273 0.00023 0.00000 0.00018 0.00018 1.91291 A1 1.96688 -0.00016 0.00000 0.00192 0.00192 1.96880 A2 1.90225 -0.00061 0.00000 0.00357 0.00356 1.90581 A3 1.88934 -0.00020 0.00000 0.00186 0.00185 1.89120 A4 1.96688 -0.00016 0.00000 0.00192 0.00192 1.96879 A5 1.88934 -0.00020 0.00000 0.00186 0.00185 1.89119 A6 1.90225 -0.00061 0.00000 0.00357 0.00356 1.90580 D1 -0.68068 0.00197 0.00000 0.00000 0.00000 -0.68068 D2 1.42450 0.00097 0.00000 0.00696 0.00696 1.43146 D3 1.42450 0.00097 0.00000 0.00696 0.00696 1.43147 D4 -2.75350 -0.00003 0.00000 0.01391 0.01392 -2.73958 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.007756 0.001800 NO RMS Displacement 0.004024 0.001200 NO Predicted change in Energy=-3.988009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.207848 -0.781705 1.404545 2 7 0 0.213278 -0.324133 0.599787 3 7 0 1.449592 0.324134 0.914431 4 1 0 1.434776 0.781704 1.822597 5 1 0 -0.428153 0.370708 0.238605 6 1 0 2.185644 -0.370707 0.903821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017033 0.000000 3 N 2.051877 1.430986 0.000000 4 H 2.305912 2.051876 1.017032 0.000000 5 H 1.654087 1.012269 1.996205 2.479607 0.000000 6 H 2.479606 1.996204 1.012269 1.654087 2.797166 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.2977723 24.4657770 24.1123983 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5304531004 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.32D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000744 0.000624 0.002925 Rot= 1.000000 -0.000041 -0.000000 0.000161 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912492064 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001038389 0.001758307 0.000455500 2 7 0.001516759 -0.002727696 -0.000335098 3 7 -0.001172041 0.002727700 -0.001019381 4 1 0.000694295 -0.001758323 0.000896499 5 1 -0.000000912 0.000000555 0.000001080 6 1 0.000000287 -0.000000542 0.000001399 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727700 RMS 0.001257448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002246290 RMS 0.000745049 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 322 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.93D-06 DEPred=-3.99D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4553D-02 Trust test= 9.86D-01 RLast= 1.82D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45327 R2 0.00207 0.26902 R3 0.00144 -0.00291 0.44045 R4 0.00775 0.00208 0.00144 0.45327 R5 0.00144 -0.00291 -0.00508 0.00144 0.44045 A1 -0.00722 0.04125 -0.00182 -0.00723 -0.00182 A2 0.00455 -0.02261 0.01285 0.00456 0.01285 A3 0.00821 0.05607 0.00734 0.00822 0.00735 A4 -0.00722 0.04126 -0.00181 -0.00723 -0.00181 A5 0.00822 0.05607 0.00734 0.00822 0.00735 A6 0.00455 -0.02261 0.01285 0.00456 0.01286 D1 -0.01023 -0.03677 0.00132 -0.01023 0.00132 D2 0.00010 -0.00194 0.00138 0.00010 0.00138 D3 0.00010 -0.00194 0.00138 0.00010 0.00138 D4 0.01043 0.03289 0.00144 0.01043 0.00144 A1 A2 A3 A4 A5 A1 0.16308 A2 -0.01851 0.12604 A3 -0.01695 -0.04064 0.16617 A4 0.00308 -0.01852 -0.01695 0.16309 A5 -0.01695 -0.04065 0.00618 -0.01695 0.16618 A6 -0.01850 -0.03396 -0.04065 -0.01851 -0.04065 D1 0.00786 -0.01133 -0.00558 0.00785 -0.00558 D2 0.00326 -0.00447 0.00217 0.00326 0.00217 D3 0.00327 -0.00447 0.00216 0.00327 0.00216 D4 -0.00133 0.00240 0.00991 -0.00133 0.00991 A6 D1 D2 D3 D4 A6 0.12604 D1 -0.01133 0.01747 D2 -0.00447 0.00056 0.00339 D3 -0.00447 0.00057 0.00109 0.00339 D4 0.00240 -0.01404 0.00161 0.00161 0.01956 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01537 0.04772 0.13111 0.16000 0.16000 Eigenvalues --- 0.19931 0.34466 0.43622 0.44553 0.44553 Eigenvalues --- 0.464091000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.53689621D-02 Quartic linear search produced a step of -0.00725. Iteration 1 RMS(Cart)= 0.00004120 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92192 R2 2.70417 -0.00000 -0.00000 0.00003 0.00002 2.70420 R3 1.91291 0.00000 -0.00000 0.00001 0.00001 1.91292 R4 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92192 R5 1.91291 0.00000 -0.00000 0.00001 0.00001 1.91292 A1 1.96880 -0.00034 -0.00001 0.00000 -0.00001 1.96878 A2 1.90581 -0.00067 -0.00003 -0.00002 -0.00004 1.90576 A3 1.89120 -0.00037 -0.00001 -0.00001 -0.00002 1.89117 A4 1.96879 -0.00034 -0.00001 0.00000 -0.00001 1.96878 A5 1.89119 -0.00037 -0.00001 -0.00001 -0.00002 1.89117 A6 1.90580 -0.00067 -0.00003 -0.00002 -0.00004 1.90576 D1 -0.68068 0.00225 -0.00000 0.00000 0.00000 -0.68068 D2 1.43146 0.00093 -0.00005 -0.00003 -0.00008 1.43139 D3 1.43147 0.00093 -0.00005 -0.00003 -0.00008 1.43139 D4 -2.73958 -0.00039 -0.00010 -0.00005 -0.00015 -2.73973 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000082 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-3.374159D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.017 -DE/DX = 0.0 ! ! R2 R(2,3) 1.431 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.017 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0123 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.8037 -DE/DX = -0.0003 ! ! A2 A(1,2,5) 109.1946 -DE/DX = -0.0007 ! ! A3 A(3,2,5) 108.3575 -DE/DX = -0.0004 ! ! A4 A(2,3,4) 112.8036 -DE/DX = -0.0003 ! ! A5 A(2,3,6) 108.3575 -DE/DX = -0.0004 ! ! A6 A(4,3,6) 109.1946 -DE/DX = -0.0007 ! ! D1 D(1,2,3,4) -39.0001 -DE/DX = 0.0022 ! ! D2 D(1,2,3,6) 82.0168 -DE/DX = 0.0009 ! ! D3 D(5,2,3,4) 82.0169 -DE/DX = 0.0009 ! ! D4 D(5,2,3,6) -156.9662 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00275647 RMS(Int)= 0.00283151 Iteration 2 RMS(Cart)= 0.00001482 RMS(Int)= 0.00283148 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00283148 Iteration 1 RMS(Cart)= 0.00108644 RMS(Int)= 0.00111988 Iteration 2 RMS(Cart)= 0.00042956 RMS(Int)= 0.00124671 Iteration 3 RMS(Cart)= 0.00017009 RMS(Int)= 0.00135608 Iteration 4 RMS(Cart)= 0.00006739 RMS(Int)= 0.00140633 Iteration 5 RMS(Cart)= 0.00002670 RMS(Int)= 0.00142719 Iteration 6 RMS(Cart)= 0.00001058 RMS(Int)= 0.00143560 Iteration 7 RMS(Cart)= 0.00000419 RMS(Int)= 0.00143895 Iteration 8 RMS(Cart)= 0.00000166 RMS(Int)= 0.00144028 Iteration 9 RMS(Cart)= 0.00000066 RMS(Int)= 0.00144081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.207205 -0.776513 1.406795 2 7 0 0.214620 -0.326028 0.598408 3 7 0 1.449073 0.326029 0.912579 4 1 0 1.433136 0.776512 1.824266 5 1 0 -0.427274 0.369030 0.238463 6 1 0 2.184940 -0.369030 0.903276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017036 0.000000 3 N 2.050148 1.430999 0.000000 4 H 2.297148 2.050148 1.017036 0.000000 5 H 1.650969 1.012272 1.994231 2.478293 0.000000 6 H 2.478292 1.994231 1.012272 1.650969 2.794704 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.1191133 24.4761274 24.1435163 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5394384371 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.27D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000520 -0.002493 -0.002035 Rot= 1.000000 0.000164 0.000000 -0.000644 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912549463 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000976336 0.001344294 0.000449443 2 7 0.000744500 -0.002488949 -0.000211955 3 7 -0.000552609 0.002488908 -0.000542011 4 1 0.000642688 -0.001344263 0.000861483 5 1 -0.000109752 0.000063662 -0.000324453 6 1 0.000251510 -0.000063652 -0.000232508 ------------------------------------------------------------------- Cartesian Forces: Max 0.002488949 RMS 0.001047622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001733122 RMS 0.000632504 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 323 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45327 R2 0.00207 0.26902 R3 0.00144 -0.00291 0.44045 R4 0.00775 0.00208 0.00144 0.45327 R5 0.00144 -0.00291 -0.00508 0.00144 0.44045 A1 -0.00722 0.04125 -0.00182 -0.00723 -0.00182 A2 0.00455 -0.02261 0.01285 0.00456 0.01285 A3 0.00821 0.05607 0.00734 0.00822 0.00735 A4 -0.00722 0.04126 -0.00181 -0.00723 -0.00181 A5 0.00822 0.05607 0.00734 0.00822 0.00735 A6 0.00455 -0.02261 0.01285 0.00456 0.01286 D1 -0.01023 -0.03677 0.00132 -0.01023 0.00132 D2 0.00010 -0.00194 0.00138 0.00010 0.00138 D3 0.00010 -0.00194 0.00138 0.00010 0.00138 D4 0.01043 0.03289 0.00144 0.01043 0.00144 A1 A2 A3 A4 A5 A1 0.16308 A2 -0.01851 0.12604 A3 -0.01695 -0.04064 0.16617 A4 0.00308 -0.01852 -0.01695 0.16309 A5 -0.01695 -0.04065 0.00618 -0.01695 0.16618 A6 -0.01850 -0.03396 -0.04065 -0.01851 -0.04065 D1 0.00786 -0.01133 -0.00558 0.00785 -0.00558 D2 0.00326 -0.00447 0.00217 0.00326 0.00217 D3 0.00327 -0.00447 0.00216 0.00327 0.00216 D4 -0.00133 0.00240 0.00991 -0.00133 0.00991 A6 D1 D2 D3 D4 A6 0.12604 D1 -0.01133 0.01747 D2 -0.00447 0.00056 0.00339 D3 -0.00447 0.00057 0.00109 0.00339 D4 0.00240 -0.01404 0.00161 0.00161 0.01956 ITU= 0 Eigenvalues --- 0.01539 0.04846 0.13097 0.16000 0.16000 Eigenvalues --- 0.19934 0.34476 0.43620 0.44553 0.44553 Eigenvalues --- 0.464091000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.01259781D-06 EMin= 1.53887022D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00401436 RMS(Int)= 0.00001658 Iteration 2 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000523 Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92192 0.00017 0.00000 -0.00004 -0.00004 1.92188 R2 2.70420 0.00081 0.00000 0.00065 0.00065 2.70485 R3 1.91292 0.00023 0.00000 0.00018 0.00018 1.91310 R4 1.92192 0.00017 0.00000 -0.00004 -0.00004 1.92188 R5 1.91292 0.00023 0.00000 0.00018 0.00018 1.91310 A1 1.96613 -0.00013 0.00000 0.00190 0.00190 1.96803 A2 1.90050 -0.00054 0.00000 0.00359 0.00358 1.90408 A3 1.88831 -0.00016 0.00000 0.00186 0.00185 1.89016 A4 1.96613 -0.00013 0.00000 0.00190 0.00190 1.96803 A5 1.88831 -0.00016 0.00000 0.00186 0.00185 1.89016 A6 1.90050 -0.00054 0.00000 0.00359 0.00358 1.90408 D1 -0.66323 0.00173 0.00000 0.00000 0.00000 -0.66323 D2 1.43860 0.00087 0.00000 0.00694 0.00694 1.44554 D3 1.43860 0.00087 0.00000 0.00694 0.00694 1.44555 D4 -2.74275 0.00002 0.00000 0.01388 0.01388 -2.72887 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.007721 0.001800 NO RMS Displacement 0.004013 0.001200 NO Predicted change in Energy=-4.032580D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.209977 -0.776532 1.407808 2 7 0 0.213642 -0.325622 0.600621 3 7 0 1.448874 0.325623 0.914990 4 1 0 1.435086 0.776530 1.826480 5 1 0 -0.426904 0.367527 0.234377 6 1 0 2.186568 -0.367527 0.899511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017017 0.000000 3 N 2.051682 1.431344 0.000000 4 H 2.300765 2.051681 1.017017 0.000000 5 H 1.653139 1.012368 1.995879 2.483764 0.000000 6 H 2.483763 1.995878 1.012368 1.653138 2.795165 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.2554080 24.4438495 24.1244034 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5265786613 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.31D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000741 0.000640 0.002913 Rot= 1.000000 -0.000042 -0.000000 0.000165 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912553440 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000934593 0.001582546 0.000392760 2 7 0.001366595 -0.002453649 -0.000284223 3 7 -0.001064461 0.002453635 -0.000902920 4 1 0.000633114 -0.001582513 0.000791736 5 1 -0.000000792 0.000000697 0.000001168 6 1 0.000000138 -0.000000716 0.000001480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453649 RMS 0.001130429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002016038 RMS 0.000669100 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 323 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.98D-06 DEPred=-4.03D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.4853D-01 5.4430D-02 Trust test= 9.86D-01 RLast= 1.81D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45326 R2 0.00196 0.26824 R3 0.00140 -0.00317 0.44036 R4 0.00774 0.00197 0.00140 0.45326 R5 0.00140 -0.00317 -0.00516 0.00140 0.44036 A1 -0.00719 0.04134 -0.00180 -0.00720 -0.00180 A2 0.00456 -0.02259 0.01285 0.00457 0.01285 A3 0.00826 0.05621 0.00737 0.00826 0.00738 A4 -0.00719 0.04135 -0.00180 -0.00720 -0.00180 A5 0.00826 0.05622 0.00738 0.00826 0.00738 A6 0.00456 -0.02259 0.01285 0.00457 0.01286 D1 -0.01022 -0.03660 0.00138 -0.01022 0.00138 D2 0.00012 -0.00187 0.00139 0.00012 0.00139 D3 0.00012 -0.00188 0.00139 0.00012 0.00139 D4 0.01045 0.03285 0.00141 0.01045 0.00140 A1 A2 A3 A4 A5 A1 0.16316 A2 -0.01848 0.12605 A3 -0.01686 -0.04061 0.16627 A4 0.00316 -0.01849 -0.01686 0.16316 A5 -0.01687 -0.04062 0.00627 -0.01686 0.16628 A6 -0.01848 -0.03395 -0.04062 -0.01848 -0.04062 D1 0.00780 -0.01135 -0.00565 0.00780 -0.00565 D2 0.00329 -0.00446 0.00220 0.00329 0.00220 D3 0.00330 -0.00446 0.00219 0.00330 0.00219 D4 -0.00122 0.00243 0.01004 -0.00122 0.01004 A6 D1 D2 D3 D4 A6 0.12605 D1 -0.01135 0.01745 D2 -0.00446 0.00054 0.00340 D3 -0.00446 0.00054 0.00110 0.00340 D4 0.00244 -0.01407 0.00165 0.00165 0.01968 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01561 0.04796 0.13079 0.16000 0.16000 Eigenvalues --- 0.19924 0.34443 0.43610 0.44553 0.44553 Eigenvalues --- 0.464041000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.56094104D-02 Quartic linear search produced a step of -0.00745. Iteration 1 RMS(Cart)= 0.00004283 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92188 -0.00000 0.00000 0.00000 0.00000 1.92189 R2 2.70485 -0.00000 -0.00000 0.00003 0.00003 2.70487 R3 1.91310 0.00000 -0.00000 0.00001 0.00001 1.91310 R4 1.92188 -0.00000 0.00000 0.00000 0.00000 1.92189 R5 1.91310 0.00000 -0.00000 0.00001 0.00001 1.91310 A1 1.96803 -0.00031 -0.00001 -0.00000 -0.00002 1.96801 A2 1.90408 -0.00061 -0.00003 -0.00001 -0.00004 1.90404 A3 1.89016 -0.00033 -0.00001 -0.00001 -0.00003 1.89014 A4 1.96803 -0.00031 -0.00001 -0.00000 -0.00002 1.96801 A5 1.89016 -0.00033 -0.00001 -0.00001 -0.00003 1.89014 A6 1.90408 -0.00061 -0.00003 -0.00001 -0.00004 1.90404 D1 -0.66323 0.00202 -0.00000 0.00000 0.00000 -0.66323 D2 1.44554 0.00083 -0.00005 -0.00003 -0.00008 1.44547 D3 1.44555 0.00083 -0.00005 -0.00003 -0.00008 1.44547 D4 -2.72887 -0.00035 -0.00010 -0.00005 -0.00016 -2.72903 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000084 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-3.076189D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.017 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4313 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0124 -DE/DX = 0.0 ! ! R4 R(3,4) 1.017 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0124 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.7598 -DE/DX = -0.0003 ! ! A2 A(1,2,5) 109.0956 -DE/DX = -0.0006 ! ! A3 A(3,2,5) 108.2983 -DE/DX = -0.0003 ! ! A4 A(2,3,4) 112.7598 -DE/DX = -0.0003 ! ! A5 A(2,3,6) 108.2983 -DE/DX = -0.0003 ! ! A6 A(4,3,6) 109.0956 -DE/DX = -0.0006 ! ! D1 D(1,2,3,4) -38.0001 -DE/DX = 0.002 ! ! D2 D(1,2,3,6) 82.8236 -DE/DX = 0.0008 ! ! D3 D(5,2,3,4) 82.8237 -DE/DX = 0.0008 ! ! D4 D(5,2,3,6) -156.3527 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00274881 RMS(Int)= 0.00283424 Iteration 2 RMS(Cart)= 0.00001487 RMS(Int)= 0.00283421 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00283421 Iteration 1 RMS(Cart)= 0.00108549 RMS(Int)= 0.00112311 Iteration 2 RMS(Cart)= 0.00043000 RMS(Int)= 0.00125037 Iteration 3 RMS(Cart)= 0.00017059 RMS(Int)= 0.00136036 Iteration 4 RMS(Cart)= 0.00006771 RMS(Int)= 0.00141100 Iteration 5 RMS(Cart)= 0.00002688 RMS(Int)= 0.00143206 Iteration 6 RMS(Cart)= 0.00001068 RMS(Int)= 0.00144056 Iteration 7 RMS(Cart)= 0.00000424 RMS(Int)= 0.00144396 Iteration 8 RMS(Cart)= 0.00000168 RMS(Int)= 0.00144532 Iteration 9 RMS(Cart)= 0.00000067 RMS(Int)= 0.00144585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.209354 -0.771333 1.410012 2 7 0 0.214988 -0.327530 0.599269 3 7 0 1.448338 0.327531 0.913159 4 1 0 1.433485 0.771332 1.828119 5 1 0 -0.426032 0.365830 0.234247 6 1 0 2.185864 -0.365830 0.898980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017021 0.000000 3 N 2.049953 1.431358 0.000000 4 H 2.292062 2.049953 1.017020 0.000000 5 H 1.650004 1.012371 1.993903 2.482471 0.000000 6 H 2.482470 1.993902 1.012371 1.650003 2.792704 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.0779138 24.4543361 24.1552897 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5355509997 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.27D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000512 -0.002516 -0.002004 Rot= 1.000000 0.000165 0.000000 -0.000650 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912604274 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000871744 0.001169108 0.000392299 2 7 0.000587073 -0.002214030 -0.000163793 3 7 -0.000437346 0.002213969 -0.000424468 4 1 0.000578129 -0.001169028 0.000761265 5 1 -0.000108199 0.000060815 -0.000328533 6 1 0.000252087 -0.000060834 -0.000236771 ------------------------------------------------------------------- Cartesian Forces: Max 0.002214030 RMS 0.000923586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001504010 RMS 0.000564996 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 324 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45326 R2 0.00196 0.26824 R3 0.00140 -0.00317 0.44036 R4 0.00774 0.00197 0.00140 0.45326 R5 0.00140 -0.00317 -0.00516 0.00140 0.44036 A1 -0.00719 0.04134 -0.00180 -0.00720 -0.00180 A2 0.00456 -0.02259 0.01285 0.00457 0.01285 A3 0.00826 0.05621 0.00737 0.00826 0.00738 A4 -0.00719 0.04135 -0.00180 -0.00720 -0.00180 A5 0.00826 0.05622 0.00738 0.00826 0.00738 A6 0.00456 -0.02259 0.01285 0.00457 0.01286 D1 -0.01022 -0.03660 0.00138 -0.01022 0.00138 D2 0.00012 -0.00187 0.00139 0.00012 0.00139 D3 0.00012 -0.00188 0.00139 0.00012 0.00139 D4 0.01045 0.03285 0.00141 0.01045 0.00140 A1 A2 A3 A4 A5 A1 0.16316 A2 -0.01848 0.12605 A3 -0.01686 -0.04061 0.16627 A4 0.00316 -0.01849 -0.01686 0.16316 A5 -0.01687 -0.04062 0.00627 -0.01686 0.16628 A6 -0.01848 -0.03395 -0.04062 -0.01848 -0.04062 D1 0.00780 -0.01135 -0.00565 0.00780 -0.00565 D2 0.00329 -0.00446 0.00220 0.00329 0.00220 D3 0.00330 -0.00446 0.00219 0.00330 0.00219 D4 -0.00122 0.00243 0.01004 -0.00122 0.01004 A6 D1 D2 D3 D4 A6 0.12605 D1 -0.01135 0.01745 D2 -0.00446 0.00054 0.00340 D3 -0.00446 0.00054 0.00110 0.00340 D4 0.00244 -0.01407 0.00165 0.00165 0.01968 ITU= 0 Eigenvalues --- 0.01563 0.04869 0.13065 0.16000 0.16000 Eigenvalues --- 0.19927 0.34452 0.43609 0.44553 0.44553 Eigenvalues --- 0.464041000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.11132998D-06 EMin= 1.56300185D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00400393 RMS(Int)= 0.00001647 Iteration 2 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000517 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92189 0.00017 0.00000 -0.00004 -0.00004 1.92185 R2 2.70487 0.00081 0.00000 0.00068 0.00068 2.70555 R3 1.91310 0.00023 0.00000 0.00018 0.00018 1.91329 R4 1.92189 0.00017 0.00000 -0.00004 -0.00004 1.92185 R5 1.91310 0.00023 0.00000 0.00018 0.00018 1.91329 A1 1.96537 -0.00009 0.00000 0.00188 0.00188 1.96724 A2 1.89875 -0.00047 0.00000 0.00361 0.00359 1.90235 A3 1.88728 -0.00012 0.00000 0.00185 0.00185 1.88912 A4 1.96537 -0.00009 0.00000 0.00188 0.00188 1.96724 A5 1.88728 -0.00012 0.00000 0.00185 0.00185 1.88912 A6 1.89875 -0.00047 0.00000 0.00361 0.00359 1.90235 D1 -0.64577 0.00150 0.00000 0.00000 0.00000 -0.64577 D2 1.45269 0.00078 0.00000 0.00692 0.00692 1.45961 D3 1.45269 0.00078 0.00000 0.00692 0.00692 1.45962 D4 -2.73203 0.00006 0.00000 0.01384 0.01385 -2.71818 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.007689 0.001800 NO RMS Displacement 0.004002 0.001200 NO Predicted change in Energy=-4.078903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.212119 -0.771343 1.411022 2 7 0 0.213999 -0.327116 0.601470 3 7 0 1.448154 0.327117 0.915565 4 1 0 1.435431 0.771341 1.830328 5 1 0 -0.425647 0.364320 0.230179 6 1 0 2.187471 -0.364320 0.895222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017000 0.000000 3 N 2.051487 1.431717 0.000000 4 H 2.295672 2.051486 1.016999 0.000000 5 H 1.652185 1.012467 1.995562 2.487922 0.000000 6 H 2.487921 1.995561 1.012467 1.652185 2.793132 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.2124182 24.4216779 24.1359533 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5224926317 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.31D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000738 0.000656 0.002902 Rot= 1.000000 -0.000043 -0.000000 0.000169 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912608299 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000831848 0.001408560 0.000334327 2 7 0.001217624 -0.002182695 -0.000237621 3 7 -0.000955887 0.002182665 -0.000790779 4 1 0.000570792 -0.001408480 0.000691263 5 1 -0.000000676 0.000000837 0.000001250 6 1 -0.000000005 -0.000000886 0.000001559 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182695 RMS 0.001005031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001789499 RMS 0.000594291 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 324 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.02D-06 DEPred=-4.08D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.4853D-01 5.4327D-02 Trust test= 9.87D-01 RLast= 1.81D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45325 R2 0.00186 0.26746 R3 0.00136 -0.00343 0.44028 R4 0.00772 0.00186 0.00136 0.45325 R5 0.00136 -0.00343 -0.00525 0.00136 0.44028 A1 -0.00716 0.04143 -0.00178 -0.00717 -0.00178 A2 0.00457 -0.02257 0.01285 0.00457 0.01285 A3 0.00830 0.05636 0.00741 0.00830 0.00741 A4 -0.00716 0.04144 -0.00178 -0.00716 -0.00178 A5 0.00830 0.05637 0.00741 0.00831 0.00741 A6 0.00457 -0.02257 0.01286 0.00458 0.01286 D1 -0.01020 -0.03644 0.00144 -0.01020 0.00144 D2 0.00013 -0.00181 0.00141 0.00013 0.00141 D3 0.00013 -0.00182 0.00141 0.00013 0.00141 D4 0.01047 0.03281 0.00138 0.01046 0.00137 A1 A2 A3 A4 A5 A1 0.16324 A2 -0.01846 0.12606 A3 -0.01677 -0.04058 0.16637 A4 0.00324 -0.01846 -0.01677 0.16324 A5 -0.01678 -0.04058 0.00637 -0.01678 0.16638 A6 -0.01845 -0.03394 -0.04059 -0.01845 -0.04059 D1 0.00775 -0.01136 -0.00573 0.00774 -0.00573 D2 0.00331 -0.00445 0.00223 0.00331 0.00223 D3 0.00332 -0.00445 0.00222 0.00332 0.00222 D4 -0.00111 0.00247 0.01017 -0.00111 0.01018 A6 D1 D2 D3 D4 A6 0.12606 D1 -0.01136 0.01743 D2 -0.00445 0.00051 0.00340 D3 -0.00445 0.00051 0.00110 0.00340 D4 0.00247 -0.01411 0.00170 0.00170 0.01980 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01585 0.04820 0.13045 0.16000 0.16000 Eigenvalues --- 0.19917 0.34421 0.43599 0.44553 0.44553 Eigenvalues --- 0.463991000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.58509539D-02 Quartic linear search produced a step of -0.00764. Iteration 1 RMS(Cart)= 0.00004439 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92185 -0.00000 0.00000 0.00000 0.00000 1.92185 R2 2.70555 -0.00000 -0.00001 0.00003 0.00003 2.70558 R3 1.91329 0.00000 -0.00000 0.00001 0.00001 1.91329 R4 1.92185 -0.00000 0.00000 0.00000 0.00000 1.92185 R5 1.91329 0.00000 -0.00000 0.00001 0.00001 1.91329 A1 1.96724 -0.00027 -0.00001 -0.00000 -0.00002 1.96723 A2 1.90235 -0.00054 -0.00003 -0.00001 -0.00004 1.90230 A3 1.88912 -0.00029 -0.00001 -0.00001 -0.00003 1.88910 A4 1.96724 -0.00027 -0.00001 -0.00000 -0.00002 1.96722 A5 1.88912 -0.00029 -0.00001 -0.00001 -0.00003 1.88909 A6 1.90235 -0.00054 -0.00003 -0.00001 -0.00004 1.90230 D1 -0.64577 0.00179 -0.00000 0.00000 0.00000 -0.64577 D2 1.45961 0.00074 -0.00005 -0.00003 -0.00008 1.45953 D3 1.45962 0.00074 -0.00005 -0.00003 -0.00008 1.45954 D4 -2.71818 -0.00031 -0.00011 -0.00006 -0.00016 -2.71834 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-2.789872D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.017 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4317 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0125 -DE/DX = 0.0 ! ! R4 R(3,4) 1.017 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0125 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.7148 -DE/DX = -0.0003 ! ! A2 A(1,2,5) 108.9964 -DE/DX = -0.0005 ! ! A3 A(3,2,5) 108.2388 -DE/DX = -0.0003 ! ! A4 A(2,3,4) 112.7147 -DE/DX = -0.0003 ! ! A5 A(2,3,6) 108.2387 -DE/DX = -0.0003 ! ! A6 A(4,3,6) 108.9963 -DE/DX = -0.0005 ! ! D1 D(1,2,3,4) -37.0001 -DE/DX = 0.0018 ! ! D2 D(1,2,3,6) 83.6297 -DE/DX = 0.0007 ! ! D3 D(5,2,3,4) 83.6299 -DE/DX = 0.0007 ! ! D4 D(5,2,3,6) -155.7403 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00274113 RMS(Int)= 0.00283698 Iteration 2 RMS(Cart)= 0.00001492 RMS(Int)= 0.00283695 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00283695 Iteration 1 RMS(Cart)= 0.00108452 RMS(Int)= 0.00112635 Iteration 2 RMS(Cart)= 0.00043044 RMS(Int)= 0.00125406 Iteration 3 RMS(Cart)= 0.00017109 RMS(Int)= 0.00136466 Iteration 4 RMS(Cart)= 0.00006804 RMS(Int)= 0.00141570 Iteration 5 RMS(Cart)= 0.00002707 RMS(Int)= 0.00143696 Iteration 6 RMS(Cart)= 0.00001077 RMS(Int)= 0.00144557 Iteration 7 RMS(Cart)= 0.00000428 RMS(Int)= 0.00144901 Iteration 8 RMS(Cart)= 0.00000170 RMS(Int)= 0.00145039 Iteration 9 RMS(Cart)= 0.00000068 RMS(Int)= 0.00145094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.211517 -0.766139 1.413180 2 7 0 0.215349 -0.329037 0.600146 3 7 0 1.447601 0.329039 0.913757 4 1 0 1.433870 0.766137 1.831935 5 1 0 -0.424780 0.362604 0.230062 6 1 0 2.186765 -0.362604 0.894706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017004 0.000000 3 N 2.049758 1.431733 0.000000 4 H 2.287034 2.049758 1.017003 0.000000 5 H 1.649033 1.012470 1.993584 2.486648 0.000000 6 H 2.486647 1.993583 1.012470 1.649032 2.790672 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.0361134 24.4323031 24.1666026 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5314521634 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.26D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000504 -0.002538 -0.001973 Rot= 1.000000 0.000167 0.000000 -0.000656 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912652660 A.U. after 8 cycles NFock= 8 Conv=0.50D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000768245 0.000995813 0.000339534 2 7 0.000431030 -0.001942293 -0.000119886 3 7 -0.000321265 0.001942219 -0.000311325 4 1 0.000512436 -0.000995689 0.000665425 5 1 -0.000106588 0.000057928 -0.000332652 6 1 0.000252633 -0.000057977 -0.000241096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942293 RMS 0.000802413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001278700 RMS 0.000500864 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 325 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45325 R2 0.00186 0.26746 R3 0.00136 -0.00343 0.44028 R4 0.00772 0.00186 0.00136 0.45325 R5 0.00136 -0.00343 -0.00525 0.00136 0.44028 A1 -0.00716 0.04143 -0.00178 -0.00717 -0.00178 A2 0.00457 -0.02257 0.01285 0.00457 0.01285 A3 0.00830 0.05636 0.00741 0.00830 0.00741 A4 -0.00716 0.04144 -0.00178 -0.00716 -0.00178 A5 0.00830 0.05637 0.00741 0.00831 0.00741 A6 0.00457 -0.02257 0.01286 0.00458 0.01286 D1 -0.01020 -0.03644 0.00144 -0.01020 0.00144 D2 0.00013 -0.00181 0.00141 0.00013 0.00141 D3 0.00013 -0.00182 0.00141 0.00013 0.00141 D4 0.01047 0.03281 0.00138 0.01046 0.00137 A1 A2 A3 A4 A5 A1 0.16324 A2 -0.01846 0.12606 A3 -0.01677 -0.04058 0.16637 A4 0.00324 -0.01846 -0.01677 0.16324 A5 -0.01678 -0.04058 0.00637 -0.01678 0.16638 A6 -0.01845 -0.03394 -0.04059 -0.01845 -0.04059 D1 0.00775 -0.01136 -0.00573 0.00774 -0.00573 D2 0.00331 -0.00445 0.00223 0.00331 0.00223 D3 0.00332 -0.00445 0.00222 0.00332 0.00222 D4 -0.00111 0.00247 0.01017 -0.00111 0.01018 A6 D1 D2 D3 D4 A6 0.12606 D1 -0.01136 0.01743 D2 -0.00445 0.00051 0.00340 D3 -0.00445 0.00051 0.00110 0.00340 D4 0.00247 -0.01411 0.00170 0.00170 0.01980 ITU= 0 Eigenvalues --- 0.01587 0.04893 0.13031 0.16000 0.16000 Eigenvalues --- 0.19920 0.34430 0.43597 0.44553 0.44553 Eigenvalues --- 0.463991000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.21320052D-06 EMin= 1.58724415D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00399469 RMS(Int)= 0.00001638 Iteration 2 RMS(Cart)= 0.00001375 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000511 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92186 0.00017 0.00000 -0.00004 -0.00004 1.92182 R2 2.70558 0.00082 0.00000 0.00071 0.00071 2.70629 R3 1.91329 0.00023 0.00000 0.00018 0.00018 1.91347 R4 1.92186 0.00017 0.00000 -0.00004 -0.00004 1.92182 R5 1.91329 0.00023 0.00000 0.00018 0.00018 1.91347 A1 1.96458 -0.00006 0.00000 0.00186 0.00186 1.96644 A2 1.89700 -0.00040 0.00000 0.00363 0.00362 1.90061 A3 1.88624 -0.00008 0.00000 0.00185 0.00184 1.88808 A4 1.96458 -0.00006 0.00000 0.00186 0.00186 1.96644 A5 1.88623 -0.00008 0.00000 0.00185 0.00184 1.88808 A6 1.89700 -0.00040 0.00000 0.00363 0.00361 1.90061 D1 -0.62832 0.00128 0.00000 0.00000 0.00000 -0.62832 D2 1.46677 0.00069 0.00000 0.00691 0.00691 1.47368 D3 1.46677 0.00069 0.00000 0.00691 0.00691 1.47368 D4 -2.72133 0.00010 0.00000 0.01382 0.01382 -2.70751 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.007660 0.001800 NO RMS Displacement 0.003993 0.001200 NO Predicted change in Energy=-4.126876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.214275 -0.766139 1.414189 2 7 0 0.214350 -0.328616 0.602336 3 7 0 1.447432 0.328618 0.916158 4 1 0 1.435811 0.766137 1.834140 5 1 0 -0.424381 0.361087 0.226009 6 1 0 2.188352 -0.361087 0.890955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016981 0.000000 3 N 2.051291 1.432108 0.000000 4 H 2.290635 2.051291 1.016981 0.000000 5 H 1.651228 1.012566 1.995255 2.492081 0.000000 6 H 2.492079 1.995254 1.012566 1.651227 2.791068 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.1688404 24.3992741 24.1470545 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5182012440 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.30D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000736 0.000672 0.002892 Rot= 1.000000 -0.000044 -0.000000 0.000174 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912656732 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000730270 0.001236570 0.000280168 2 7 0.001070037 -0.001915194 -0.000195239 3 7 -0.000846512 0.001915150 -0.000683003 4 1 0.000507451 -0.001236449 0.000595111 5 1 -0.000000564 0.000000977 0.000001329 6 1 -0.000000143 -0.000001053 0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001915194 RMS 0.000881391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001566871 RMS 0.000520688 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 325 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.07D-06 DEPred=-4.13D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.4853D-01 5.4245D-02 Trust test= 9.87D-01 RLast= 1.81D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45324 R2 0.00175 0.26667 R3 0.00133 -0.00369 0.44020 R4 0.00771 0.00175 0.00132 0.45324 R5 0.00133 -0.00369 -0.00533 0.00132 0.44020 A1 -0.00713 0.04153 -0.00176 -0.00714 -0.00176 A2 0.00458 -0.02256 0.01285 0.00458 0.01286 A3 0.00834 0.05651 0.00744 0.00835 0.00745 A4 -0.00713 0.04153 -0.00176 -0.00713 -0.00176 A5 0.00834 0.05651 0.00744 0.00835 0.00745 A6 0.00458 -0.02256 0.01286 0.00458 0.01286 D1 -0.01019 -0.03627 0.00150 -0.01019 0.00150 D2 0.00015 -0.00176 0.00142 0.00015 0.00142 D3 0.00015 -0.00176 0.00142 0.00014 0.00142 D4 0.01048 0.03276 0.00135 0.01048 0.00135 A1 A2 A3 A4 A5 A1 0.16331 A2 -0.01843 0.12607 A3 -0.01668 -0.04054 0.16647 A4 0.00331 -0.01843 -0.01668 0.16332 A5 -0.01669 -0.04055 0.00648 -0.01669 0.16648 A6 -0.01842 -0.03393 -0.04055 -0.01842 -0.04056 D1 0.00769 -0.01138 -0.00580 0.00769 -0.00581 D2 0.00334 -0.00444 0.00226 0.00334 0.00226 D3 0.00335 -0.00444 0.00225 0.00335 0.00225 D4 -0.00100 0.00251 0.01031 -0.00100 0.01032 A6 D1 D2 D3 D4 A6 0.12607 D1 -0.01138 0.01742 D2 -0.00444 0.00048 0.00341 D3 -0.00444 0.00049 0.00111 0.00341 D4 0.00251 -0.01414 0.00174 0.00174 0.01992 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01609 0.04844 0.13011 0.16000 0.16000 Eigenvalues --- 0.19911 0.34399 0.43588 0.44553 0.44553 Eigenvalues --- 0.463941000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60935565D-02 Quartic linear search produced a step of -0.00781. Iteration 1 RMS(Cart)= 0.00004589 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92182 -0.00000 0.00000 0.00000 0.00000 1.92182 R2 2.70629 0.00000 -0.00001 0.00004 0.00003 2.70632 R3 1.91347 0.00000 -0.00000 0.00001 0.00001 1.91348 R4 1.92182 -0.00000 0.00000 0.00000 0.00000 1.92182 R5 1.91347 0.00000 -0.00000 0.00001 0.00001 1.91348 A1 1.96644 -0.00024 -0.00001 -0.00001 -0.00002 1.96642 A2 1.90061 -0.00048 -0.00003 -0.00001 -0.00004 1.90057 A3 1.88808 -0.00026 -0.00001 -0.00002 -0.00003 1.88805 A4 1.96644 -0.00024 -0.00001 -0.00001 -0.00002 1.96642 A5 1.88808 -0.00026 -0.00001 -0.00002 -0.00003 1.88805 A6 1.90061 -0.00048 -0.00003 -0.00001 -0.00004 1.90057 D1 -0.62832 0.00157 -0.00000 0.00000 0.00000 -0.62832 D2 1.47368 0.00065 -0.00005 -0.00003 -0.00008 1.47359 D3 1.47368 0.00065 -0.00005 -0.00003 -0.00008 1.47360 D4 -2.70751 -0.00027 -0.00011 -0.00006 -0.00017 -2.70768 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000088 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-2.514426D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.017 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4321 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0126 -DE/DX = 0.0 ! ! R4 R(3,4) 1.017 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0126 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.6686 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 108.897 -DE/DX = -0.0005 ! ! A3 A(3,2,5) 108.1789 -DE/DX = -0.0003 ! ! A4 A(2,3,4) 112.6685 -DE/DX = -0.0002 ! ! A5 A(2,3,6) 108.1788 -DE/DX = -0.0003 ! ! A6 A(4,3,6) 108.8969 -DE/DX = -0.0005 ! ! D1 D(1,2,3,4) -36.0001 -DE/DX = 0.0016 ! ! D2 D(1,2,3,6) 84.4355 -DE/DX = 0.0006 ! ! D3 D(5,2,3,4) 84.4356 -DE/DX = 0.0006 ! ! D4 D(5,2,3,6) -155.1288 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00273342 RMS(Int)= 0.00283972 Iteration 2 RMS(Cart)= 0.00001497 RMS(Int)= 0.00283969 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00283969 Iteration 1 RMS(Cart)= 0.00108355 RMS(Int)= 0.00112961 Iteration 2 RMS(Cart)= 0.00043088 RMS(Int)= 0.00125777 Iteration 3 RMS(Cart)= 0.00017159 RMS(Int)= 0.00136899 Iteration 4 RMS(Cart)= 0.00006837 RMS(Int)= 0.00142042 Iteration 5 RMS(Cart)= 0.00002725 RMS(Int)= 0.00144190 Iteration 6 RMS(Cart)= 0.00001086 RMS(Int)= 0.00145061 Iteration 7 RMS(Cart)= 0.00000433 RMS(Int)= 0.00145410 Iteration 8 RMS(Cart)= 0.00000173 RMS(Int)= 0.00145550 Iteration 9 RMS(Cart)= 0.00000069 RMS(Int)= 0.00145605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.213694 -0.760929 1.416300 2 7 0 0.215704 -0.330550 0.601039 3 7 0 1.446862 0.330551 0.914372 4 1 0 1.434291 0.760928 1.835717 5 1 0 -0.423520 0.359351 0.225906 6 1 0 2.187645 -0.359351 0.890452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016985 0.000000 3 N 2.049563 1.432125 0.000000 4 H 2.282064 2.049562 1.016985 0.000000 5 H 1.648058 1.012569 1.993274 2.490826 0.000000 6 H 2.490825 1.993273 1.012569 1.648057 2.788608 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.9937484 24.4100402 24.1774616 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5271480219 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.25D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000496 -0.002560 -0.001941 Rot= 1.000000 0.000168 0.000000 -0.000661 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912694719 A.U. after 8 cycles NFock= 8 Conv=0.55D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000665956 0.000824633 0.000291104 2 7 0.000276569 -0.001674102 -0.000080178 3 7 -0.000204569 0.001674019 -0.000202622 4 1 0.000445730 -0.000824474 0.000573981 5 1 -0.000104919 0.000055004 -0.000336804 6 1 0.000253146 -0.000055080 -0.000245480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001674102 RMS 0.000684827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001057387 RMS 0.000441037 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 326 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45324 R2 0.00175 0.26667 R3 0.00133 -0.00369 0.44020 R4 0.00771 0.00175 0.00132 0.45324 R5 0.00133 -0.00369 -0.00533 0.00132 0.44020 A1 -0.00713 0.04153 -0.00176 -0.00714 -0.00176 A2 0.00458 -0.02256 0.01285 0.00458 0.01286 A3 0.00834 0.05651 0.00744 0.00835 0.00745 A4 -0.00713 0.04153 -0.00176 -0.00713 -0.00176 A5 0.00834 0.05651 0.00744 0.00835 0.00745 A6 0.00458 -0.02256 0.01286 0.00458 0.01286 D1 -0.01019 -0.03627 0.00150 -0.01019 0.00150 D2 0.00015 -0.00176 0.00142 0.00015 0.00142 D3 0.00015 -0.00176 0.00142 0.00014 0.00142 D4 0.01048 0.03276 0.00135 0.01048 0.00135 A1 A2 A3 A4 A5 A1 0.16331 A2 -0.01843 0.12607 A3 -0.01668 -0.04054 0.16647 A4 0.00331 -0.01843 -0.01668 0.16332 A5 -0.01669 -0.04055 0.00648 -0.01669 0.16648 A6 -0.01842 -0.03393 -0.04055 -0.01842 -0.04056 D1 0.00769 -0.01138 -0.00580 0.00769 -0.00581 D2 0.00334 -0.00444 0.00226 0.00334 0.00226 D3 0.00335 -0.00444 0.00225 0.00335 0.00225 D4 -0.00100 0.00251 0.01031 -0.00100 0.01032 A6 D1 D2 D3 D4 A6 0.12607 D1 -0.01138 0.01742 D2 -0.00444 0.00048 0.00341 D3 -0.00444 0.00049 0.00111 0.00341 D4 0.00251 -0.01414 0.00174 0.00174 0.01992 ITU= 0 Eigenvalues --- 0.01612 0.04917 0.12996 0.16000 0.16000 Eigenvalues --- 0.19914 0.34408 0.43586 0.44553 0.44553 Eigenvalues --- 0.463941000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.31792002D-06 EMin= 1.61159338D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00398650 RMS(Int)= 0.00001629 Iteration 2 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000506 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92182 0.00017 0.00000 -0.00004 -0.00004 1.92178 R2 2.70632 0.00082 0.00000 0.00073 0.00073 2.70706 R3 1.91348 0.00023 0.00000 0.00018 0.00018 1.91366 R4 1.92182 0.00017 0.00000 -0.00004 -0.00004 1.92178 R5 1.91348 0.00023 0.00000 0.00018 0.00018 1.91366 A1 1.96377 -0.00003 0.00000 0.00184 0.00184 1.96561 A2 1.89524 -0.00033 0.00000 0.00365 0.00364 1.89888 A3 1.88519 -0.00004 0.00000 0.00185 0.00184 1.88703 A4 1.96377 -0.00003 0.00000 0.00184 0.00184 1.96561 A5 1.88519 -0.00004 0.00000 0.00185 0.00184 1.88703 A6 1.89524 -0.00033 0.00000 0.00365 0.00364 1.89887 D1 -0.61087 0.00106 0.00000 0.00000 0.00000 -0.61087 D2 1.48084 0.00060 0.00000 0.00690 0.00690 1.48773 D3 1.48084 0.00060 0.00000 0.00690 0.00690 1.48774 D4 -2.71064 0.00015 0.00000 0.01379 0.01380 -2.69685 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.007633 0.001800 NO RMS Displacement 0.003985 0.001200 NO Predicted change in Energy=-4.176353D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.216446 -0.760919 1.417308 2 7 0 0.214694 -0.330121 0.603218 3 7 0 1.446708 0.330123 0.916768 4 1 0 1.436226 0.760918 1.837918 5 1 0 -0.423105 0.357827 0.221867 6 1 0 2.189211 -0.357827 0.886706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016961 0.000000 3 N 2.051096 1.432513 0.000000 4 H 2.285656 2.051095 1.016961 0.000000 5 H 1.650267 1.012664 1.994958 2.496240 0.000000 6 H 2.496238 1.994956 1.012664 1.650266 2.788972 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.1247057 24.3766496 24.1577130 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5137103428 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.29D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000733 0.000688 0.002882 Rot= 1.000000 -0.000045 -0.000000 0.000178 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912698841 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000629980 0.001066785 0.000230253 2 7 0.000924032 -0.001651477 -0.000157027 3 7 -0.000736532 0.001651422 -0.000579641 4 1 0.000443209 -0.001066632 0.000503309 5 1 -0.000000455 0.000001115 0.000001403 6 1 -0.000000274 -0.000001213 0.000001702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001651477 RMS 0.000759639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001348340 RMS 0.000448356 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 326 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.12D-06 DEPred=-4.18D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.4853D-01 5.4181D-02 Trust test= 9.87D-01 RLast= 1.81D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45323 R2 0.00164 0.26588 R3 0.00129 -0.00394 0.44012 R4 0.00770 0.00164 0.00129 0.45323 R5 0.00129 -0.00394 -0.00541 0.00129 0.44012 A1 -0.00710 0.04162 -0.00174 -0.00710 -0.00174 A2 0.00459 -0.02255 0.01285 0.00459 0.01286 A3 0.00838 0.05666 0.00748 0.00839 0.00748 A4 -0.00710 0.04163 -0.00174 -0.00710 -0.00174 A5 0.00839 0.05666 0.00748 0.00839 0.00748 A6 0.00459 -0.02254 0.01286 0.00459 0.01286 D1 -0.01017 -0.03612 0.00155 -0.01017 0.00156 D2 0.00016 -0.00170 0.00144 0.00016 0.00143 D3 0.00016 -0.00171 0.00144 0.00016 0.00144 D4 0.01049 0.03271 0.00132 0.01049 0.00132 A1 A2 A3 A4 A5 A1 0.16339 A2 -0.01840 0.12608 A3 -0.01659 -0.04051 0.16658 A4 0.00339 -0.01840 -0.01659 0.16339 A5 -0.01660 -0.04052 0.00658 -0.01659 0.16659 A6 -0.01839 -0.03392 -0.04052 -0.01840 -0.04052 D1 0.00763 -0.01139 -0.00588 0.00762 -0.00589 D2 0.00337 -0.00443 0.00228 0.00337 0.00229 D3 0.00337 -0.00443 0.00228 0.00337 0.00228 D4 -0.00089 0.00254 0.01045 -0.00088 0.01045 A6 D1 D2 D3 D4 A6 0.12608 D1 -0.01140 0.01740 D2 -0.00443 0.00046 0.00342 D3 -0.00443 0.00046 0.00112 0.00342 D4 0.00254 -0.01418 0.00178 0.00178 0.02004 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01634 0.04869 0.12976 0.16000 0.16000 Eigenvalues --- 0.19904 0.34378 0.43577 0.44553 0.44553 Eigenvalues --- 0.463891000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.63369975D-02 Quartic linear search produced a step of -0.00796. Iteration 1 RMS(Cart)= 0.00004728 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92178 -0.00000 0.00000 0.00000 0.00000 1.92178 R2 2.70706 0.00000 -0.00001 0.00004 0.00003 2.70709 R3 1.91366 0.00000 -0.00000 0.00001 0.00001 1.91366 R4 1.92178 -0.00000 0.00000 0.00000 0.00000 1.92178 R5 1.91366 0.00000 -0.00000 0.00001 0.00001 1.91366 A1 1.96561 -0.00020 -0.00001 -0.00001 -0.00002 1.96559 A2 1.89888 -0.00041 -0.00003 -0.00001 -0.00004 1.89883 A3 1.88703 -0.00022 -0.00001 -0.00002 -0.00003 1.88700 A4 1.96561 -0.00020 -0.00001 -0.00001 -0.00002 1.96559 A5 1.88703 -0.00022 -0.00001 -0.00002 -0.00003 1.88699 A6 1.89887 -0.00041 -0.00003 -0.00001 -0.00004 1.89883 D1 -0.61087 0.00135 -0.00000 0.00000 0.00000 -0.61087 D2 1.48773 0.00056 -0.00005 -0.00003 -0.00009 1.48765 D3 1.48774 0.00056 -0.00005 -0.00003 -0.00009 1.48765 D4 -2.69685 -0.00023 -0.00011 -0.00006 -0.00017 -2.69702 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000089 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-2.248277D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.017 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4325 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0127 -DE/DX = 0.0 ! ! R4 R(3,4) 1.017 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0127 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.6212 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 108.7975 -DE/DX = -0.0004 ! ! A3 A(3,2,5) 108.1188 -DE/DX = -0.0002 ! ! A4 A(2,3,4) 112.6212 -DE/DX = -0.0002 ! ! A5 A(2,3,6) 108.1187 -DE/DX = -0.0002 ! ! A6 A(4,3,6) 108.7975 -DE/DX = -0.0004 ! ! D1 D(1,2,3,4) -35.0001 -DE/DX = 0.0013 ! ! D2 D(1,2,3,6) 85.2409 -DE/DX = 0.0006 ! ! D3 D(5,2,3,4) 85.2411 -DE/DX = 0.0006 ! ! D4 D(5,2,3,6) -154.5179 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00272569 RMS(Int)= 0.00284248 Iteration 2 RMS(Cart)= 0.00001502 RMS(Int)= 0.00284245 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00284245 Iteration 1 RMS(Cart)= 0.00108256 RMS(Int)= 0.00113289 Iteration 2 RMS(Cart)= 0.00043132 RMS(Int)= 0.00126150 Iteration 3 RMS(Cart)= 0.00017209 RMS(Int)= 0.00137335 Iteration 4 RMS(Cart)= 0.00006871 RMS(Int)= 0.00142518 Iteration 5 RMS(Cart)= 0.00002744 RMS(Int)= 0.00144687 Iteration 6 RMS(Cart)= 0.00001096 RMS(Int)= 0.00145568 Iteration 7 RMS(Cart)= 0.00000438 RMS(Int)= 0.00145922 Iteration 8 RMS(Cart)= 0.00000175 RMS(Int)= 0.00146064 Iteration 9 RMS(Cart)= 0.00000070 RMS(Int)= 0.00146120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.215886 -0.755706 1.419372 2 7 0 0.216053 -0.332067 0.601950 3 7 0 1.446121 0.332069 0.915005 4 1 0 1.434748 0.755704 1.839463 5 1 0 -0.422249 0.356071 0.221777 6 1 0 2.188502 -0.356071 0.886218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016966 0.000000 3 N 2.049367 1.432532 0.000000 4 H 2.277153 2.049367 1.016966 0.000000 5 H 1.647079 1.012668 1.992975 2.495005 0.000000 6 H 2.495004 1.992973 1.012668 1.647078 2.786513 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.9508498 24.3875593 24.1878733 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5226447264 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.24D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000488 -0.002582 -0.001909 Rot= 1.000000 0.000170 0.000000 -0.000667 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912730558 A.U. after 8 cycles NFock= 8 Conv=0.67D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000564997 0.000655782 0.000246971 2 7 0.000123884 -0.001409794 -0.000044615 3 7 -0.000087454 0.001409705 -0.000098406 4 1 0.000378135 -0.000655595 0.000486957 5 1 -0.000103192 0.000052045 -0.000340985 6 1 0.000253623 -0.000052143 -0.000249923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409794 RMS 0.000571974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840256 RMS 0.000386856 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 327 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45323 R2 0.00164 0.26588 R3 0.00129 -0.00394 0.44012 R4 0.00770 0.00164 0.00129 0.45323 R5 0.00129 -0.00394 -0.00541 0.00129 0.44012 A1 -0.00710 0.04162 -0.00174 -0.00710 -0.00174 A2 0.00459 -0.02255 0.01285 0.00459 0.01286 A3 0.00838 0.05666 0.00748 0.00839 0.00748 A4 -0.00710 0.04163 -0.00174 -0.00710 -0.00174 A5 0.00839 0.05666 0.00748 0.00839 0.00748 A6 0.00459 -0.02254 0.01286 0.00459 0.01286 D1 -0.01017 -0.03612 0.00155 -0.01017 0.00156 D2 0.00016 -0.00170 0.00144 0.00016 0.00143 D3 0.00016 -0.00171 0.00144 0.00016 0.00144 D4 0.01049 0.03271 0.00132 0.01049 0.00132 A1 A2 A3 A4 A5 A1 0.16339 A2 -0.01840 0.12608 A3 -0.01659 -0.04051 0.16658 A4 0.00339 -0.01840 -0.01659 0.16339 A5 -0.01660 -0.04052 0.00658 -0.01659 0.16659 A6 -0.01839 -0.03392 -0.04052 -0.01840 -0.04052 D1 0.00763 -0.01139 -0.00588 0.00762 -0.00589 D2 0.00337 -0.00443 0.00228 0.00337 0.00229 D3 0.00337 -0.00443 0.00228 0.00337 0.00228 D4 -0.00089 0.00254 0.01045 -0.00088 0.01045 A6 D1 D2 D3 D4 A6 0.12608 D1 -0.01140 0.01740 D2 -0.00443 0.00046 0.00342 D3 -0.00443 0.00046 0.00112 0.00342 D4 0.00254 -0.01418 0.00178 0.00178 0.02004 ITU= 0 Eigenvalues --- 0.01636 0.04942 0.12961 0.16000 0.16000 Eigenvalues --- 0.19907 0.34387 0.43576 0.44553 0.44553 Eigenvalues --- 0.463891000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.42538448D-06 EMin= 1.63602724D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00397932 RMS(Int)= 0.00001622 Iteration 2 RMS(Cart)= 0.00001361 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000500 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92179 0.00017 0.00000 -0.00005 -0.00005 1.92174 R2 2.70709 0.00082 0.00000 0.00076 0.00076 2.70785 R3 1.91366 0.00023 0.00000 0.00018 0.00018 1.91384 R4 1.92179 0.00017 0.00000 -0.00005 -0.00005 1.92174 R5 1.91366 0.00023 0.00000 0.00018 0.00018 1.91384 A1 1.96295 0.00000 0.00000 0.00182 0.00182 1.96477 A2 1.89348 -0.00026 0.00000 0.00367 0.00366 1.89714 A3 1.88413 -0.00000 0.00000 0.00185 0.00184 1.88597 A4 1.96295 0.00000 0.00000 0.00182 0.00182 1.96476 A5 1.88413 -0.00000 0.00000 0.00185 0.00184 1.88597 A6 1.89348 -0.00026 0.00000 0.00367 0.00366 1.89714 D1 -0.59341 0.00084 0.00000 0.00000 0.00000 -0.59341 D2 1.49490 0.00051 0.00000 0.00689 0.00689 1.50179 D3 1.49490 0.00051 0.00000 0.00689 0.00689 1.50179 D4 -2.69997 0.00019 0.00000 0.01377 0.01378 -2.68619 Item Value Threshold Converged? Maximum Force 0.000823 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.007608 0.001800 NO RMS Displacement 0.003978 0.001200 NO Predicted change in Energy=-4.227278D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.218631 -0.755685 1.420381 2 7 0 0.215031 -0.331631 0.604119 3 7 0 1.445981 0.331633 0.917398 4 1 0 1.436677 0.755683 1.841661 5 1 0 -0.421818 0.354540 0.217751 6 1 0 2.190048 -0.354540 0.882476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016941 0.000000 3 N 2.050899 1.432935 0.000000 4 H 2.280736 2.050898 1.016941 0.000000 5 H 1.649303 1.012763 1.994670 2.500401 0.000000 6 H 2.500399 1.994668 1.012762 1.649303 2.786844 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.0800397 24.3538165 24.1679361 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5090260488 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.28D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000731 0.000705 0.002873 Rot= 1.000000 -0.000046 -0.000000 0.000182 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912734732 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000531087 0.000899423 0.000184522 2 7 0.000779784 -0.001391896 -0.000122911 3 7 -0.000626138 0.001391833 -0.000480712 4 1 0.000378192 -0.000899245 0.000415860 5 1 -0.000000353 0.000001256 0.000001476 6 1 -0.000000399 -0.000001370 0.000001765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391896 RMS 0.000639903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001134086 RMS 0.000377354 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 327 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.17D-06 DEPred=-4.23D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4134D-02 Trust test= 9.87D-01 RLast= 1.80D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45321 R2 0.00153 0.26509 R3 0.00125 -0.00419 0.44004 R4 0.00769 0.00153 0.00125 0.45321 R5 0.00125 -0.00419 -0.00548 0.00125 0.44004 A1 -0.00707 0.04173 -0.00172 -0.00707 -0.00172 A2 0.00459 -0.02254 0.01285 0.00460 0.01285 A3 0.00842 0.05681 0.00751 0.00843 0.00752 A4 -0.00707 0.04174 -0.00172 -0.00707 -0.00172 A5 0.00843 0.05682 0.00751 0.00843 0.00752 A6 0.00459 -0.02253 0.01286 0.00460 0.01286 D1 -0.01016 -0.03596 0.00161 -0.01016 0.00161 D2 0.00017 -0.00165 0.00145 0.00017 0.00145 D3 0.00017 -0.00166 0.00145 0.00017 0.00145 D4 0.01050 0.03266 0.00129 0.01050 0.00129 A1 A2 A3 A4 A5 A1 0.16347 A2 -0.01837 0.12609 A3 -0.01650 -0.04048 0.16668 A4 0.00347 -0.01838 -0.01650 0.16347 A5 -0.01650 -0.04048 0.00669 -0.01650 0.16669 A6 -0.01836 -0.03391 -0.04048 -0.01837 -0.04049 D1 0.00756 -0.01141 -0.00597 0.00756 -0.00597 D2 0.00339 -0.00442 0.00231 0.00339 0.00231 D3 0.00340 -0.00442 0.00231 0.00340 0.00231 D4 -0.00077 0.00258 0.01059 -0.00077 0.01059 A6 D1 D2 D3 D4 A6 0.12608 D1 -0.01141 0.01739 D2 -0.00442 0.00043 0.00343 D3 -0.00442 0.00044 0.00113 0.00343 D4 0.00258 -0.01422 0.00182 0.00182 0.02017 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01658 0.04893 0.12939 0.16000 0.16000 Eigenvalues --- 0.19898 0.34357 0.43567 0.44553 0.44553 Eigenvalues --- 0.463841000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.65813335D-02 Quartic linear search produced a step of -0.00809. Iteration 1 RMS(Cart)= 0.00004863 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 R2 2.70785 0.00000 -0.00001 0.00004 0.00004 2.70789 R3 1.91384 0.00000 -0.00000 0.00001 0.00001 1.91385 R4 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 R5 1.91384 0.00000 -0.00000 0.00001 0.00001 1.91385 A1 1.96477 -0.00017 -0.00001 -0.00001 -0.00003 1.96474 A2 1.89714 -0.00035 -0.00003 -0.00001 -0.00004 1.89710 A3 1.88597 -0.00019 -0.00001 -0.00002 -0.00003 1.88594 A4 1.96476 -0.00017 -0.00001 -0.00001 -0.00003 1.96474 A5 1.88597 -0.00019 -0.00001 -0.00002 -0.00003 1.88594 A6 1.89714 -0.00035 -0.00003 -0.00001 -0.00004 1.89710 D1 -0.59341 0.00113 -0.00000 0.00000 0.00000 -0.59341 D2 1.50179 0.00047 -0.00006 -0.00003 -0.00009 1.50170 D3 1.50179 0.00047 -0.00006 -0.00003 -0.00009 1.50171 D4 -2.68619 -0.00019 -0.00011 -0.00007 -0.00018 -2.68636 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000090 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.991692D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0169 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4329 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0128 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0169 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0128 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.5727 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 108.6981 -DE/DX = -0.0003 ! ! A3 A(3,2,5) 108.0584 -DE/DX = -0.0002 ! ! A4 A(2,3,4) 112.5727 -DE/DX = -0.0002 ! ! A5 A(2,3,6) 108.0583 -DE/DX = -0.0002 ! ! A6 A(4,3,6) 108.698 -DE/DX = -0.0003 ! ! D1 D(1,2,3,4) -34.0001 -DE/DX = 0.0011 ! ! D2 D(1,2,3,6) 86.0462 -DE/DX = 0.0005 ! ! D3 D(5,2,3,4) 86.0465 -DE/DX = 0.0005 ! ! D4 D(5,2,3,6) -153.9072 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00271794 RMS(Int)= 0.00284524 Iteration 2 RMS(Cart)= 0.00001506 RMS(Int)= 0.00284521 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00284521 Iteration 1 RMS(Cart)= 0.00108157 RMS(Int)= 0.00113618 Iteration 2 RMS(Cart)= 0.00043175 RMS(Int)= 0.00126524 Iteration 3 RMS(Cart)= 0.00017260 RMS(Int)= 0.00137772 Iteration 4 RMS(Cart)= 0.00006904 RMS(Int)= 0.00142995 Iteration 5 RMS(Cart)= 0.00002762 RMS(Int)= 0.00145186 Iteration 6 RMS(Cart)= 0.00001105 RMS(Int)= 0.00146077 Iteration 7 RMS(Cart)= 0.00000442 RMS(Int)= 0.00146436 Iteration 8 RMS(Cart)= 0.00000177 RMS(Int)= 0.00146580 Iteration 9 RMS(Cart)= 0.00000071 RMS(Int)= 0.00146638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.218093 -0.750467 1.422397 2 7 0 0.216394 -0.333589 0.602879 3 7 0 1.445377 0.333591 0.915657 4 1 0 1.435241 0.750466 1.843175 5 1 0 -0.420968 0.352765 0.217674 6 1 0 2.189338 -0.352765 0.882002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016945 0.000000 3 N 2.049171 1.432955 0.000000 4 H 2.272304 2.049170 1.016945 0.000000 5 H 1.646098 1.012766 1.992684 2.499186 0.000000 6 H 2.499183 1.992683 1.012766 1.646097 2.784385 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.9074401 24.3648714 24.1978440 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5179477639 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.23D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000480 -0.002604 -0.001877 Rot= 1.000000 0.000171 0.000000 -0.000673 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912760287 A.U. after 8 cycles NFock= 8 Conv=0.77D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000465480 0.000489467 0.000207086 2 7 -0.000026825 -0.001149693 -0.000013126 3 7 0.000029874 0.001149602 0.000001292 4 1 0.000309775 -0.000489261 0.000404359 5 1 -0.000101405 0.000049050 -0.000345189 6 1 0.000254061 -0.000049166 -0.000254422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149693 RMS 0.000465873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000826740 RMS 0.000340230 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 328 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45321 R2 0.00153 0.26509 R3 0.00125 -0.00419 0.44004 R4 0.00769 0.00153 0.00125 0.45321 R5 0.00125 -0.00419 -0.00548 0.00125 0.44004 A1 -0.00707 0.04173 -0.00172 -0.00707 -0.00172 A2 0.00459 -0.02254 0.01285 0.00460 0.01285 A3 0.00842 0.05681 0.00751 0.00843 0.00752 A4 -0.00707 0.04174 -0.00172 -0.00707 -0.00172 A5 0.00843 0.05682 0.00751 0.00843 0.00752 A6 0.00459 -0.02253 0.01286 0.00460 0.01286 D1 -0.01016 -0.03596 0.00161 -0.01016 0.00161 D2 0.00017 -0.00165 0.00145 0.00017 0.00145 D3 0.00017 -0.00166 0.00145 0.00017 0.00145 D4 0.01050 0.03266 0.00129 0.01050 0.00129 A1 A2 A3 A4 A5 A1 0.16347 A2 -0.01837 0.12609 A3 -0.01650 -0.04048 0.16668 A4 0.00347 -0.01838 -0.01650 0.16347 A5 -0.01650 -0.04048 0.00669 -0.01650 0.16669 A6 -0.01836 -0.03391 -0.04048 -0.01837 -0.04049 D1 0.00756 -0.01141 -0.00597 0.00756 -0.00597 D2 0.00339 -0.00442 0.00231 0.00339 0.00231 D3 0.00340 -0.00442 0.00231 0.00340 0.00231 D4 -0.00077 0.00258 0.01059 -0.00077 0.01059 A6 D1 D2 D3 D4 A6 0.12608 D1 -0.01141 0.01739 D2 -0.00442 0.00043 0.00343 D3 -0.00442 0.00044 0.00113 0.00343 D4 0.00258 -0.01422 0.00182 0.00182 0.02017 ITU= 0 Eigenvalues --- 0.01661 0.04966 0.12924 0.16000 0.16000 Eigenvalues --- 0.19901 0.34366 0.43566 0.44553 0.44553 Eigenvalues --- 0.463851000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.53540125D-06 EMin= 1.66055136D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00397306 RMS(Int)= 0.00001616 Iteration 2 RMS(Cart)= 0.00001356 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92175 0.00017 0.00000 -0.00005 -0.00005 1.92170 R2 2.70789 0.00083 0.00000 0.00079 0.00079 2.70868 R3 1.91385 0.00023 0.00000 0.00018 0.00018 1.91403 R4 1.92175 0.00017 0.00000 -0.00005 -0.00005 1.92170 R5 1.91385 0.00023 0.00000 0.00018 0.00018 1.91403 A1 1.96210 0.00004 0.00000 0.00180 0.00180 1.96390 A2 1.89172 -0.00020 0.00000 0.00370 0.00369 1.89540 A3 1.88308 0.00003 0.00000 0.00184 0.00184 1.88492 A4 1.96210 0.00004 0.00000 0.00180 0.00180 1.96390 A5 1.88308 0.00003 0.00000 0.00184 0.00184 1.88491 A6 1.89172 -0.00020 0.00000 0.00370 0.00368 1.89540 D1 -0.57596 0.00063 0.00000 0.00000 0.00000 -0.57596 D2 1.50896 0.00043 0.00000 0.00688 0.00688 1.51584 D3 1.50897 0.00043 0.00000 0.00688 0.00688 1.51585 D4 -2.68929 0.00023 0.00000 0.01376 0.01376 -2.67553 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.007585 0.001800 NO RMS Displacement 0.003971 0.001200 NO Predicted change in Energy=-4.279554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.220832 -0.750436 1.423406 2 7 0 0.215361 -0.333146 0.605038 3 7 0 1.445252 0.333147 0.918047 4 1 0 1.437164 0.750434 1.845371 5 1 0 -0.420521 0.351225 0.213660 6 1 0 2.190864 -0.351226 0.878263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016918 0.000000 3 N 2.050701 1.433371 0.000000 4 H 2.275877 2.050701 1.016919 0.000000 5 H 1.648338 1.012860 1.994391 2.504564 0.000000 6 H 2.504561 1.994389 1.012860 1.648337 2.784684 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.0348606 24.3307858 24.1777302 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5041538784 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.27D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000729 0.000721 0.002865 Rot= 1.000000 -0.000047 -0.000000 0.000186 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912764514 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000433704 0.000734683 0.000142922 2 7 0.000637478 -0.001136765 -0.000092817 3 7 -0.000515528 0.001136696 -0.000386241 4 1 0.000312526 -0.000734490 0.000332767 5 1 -0.000000255 0.000001397 0.000001548 6 1 -0.000000517 -0.000001522 0.000001821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136765 RMS 0.000522304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000924277 RMS 0.000307743 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 328 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.23D-06 DEPred=-4.28D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4103D-02 Trust test= 9.88D-01 RLast= 1.80D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45320 R2 0.00141 0.26430 R3 0.00122 -0.00443 0.43997 R4 0.00767 0.00142 0.00121 0.45320 R5 0.00122 -0.00443 -0.00556 0.00121 0.43996 A1 -0.00704 0.04183 -0.00170 -0.00704 -0.00170 A2 0.00460 -0.02253 0.01285 0.00460 0.01285 A3 0.00846 0.05697 0.00755 0.00847 0.00755 A4 -0.00704 0.04184 -0.00169 -0.00704 -0.00169 A5 0.00847 0.05697 0.00755 0.00847 0.00755 A6 0.00460 -0.02253 0.01285 0.00460 0.01286 D1 -0.01014 -0.03582 0.00166 -0.01014 0.00166 D2 0.00019 -0.00161 0.00146 0.00018 0.00146 D3 0.00018 -0.00161 0.00146 0.00018 0.00146 D4 0.01051 0.03260 0.00126 0.01051 0.00126 A1 A2 A3 A4 A5 A1 0.16355 A2 -0.01834 0.12610 A3 -0.01641 -0.04044 0.16679 A4 0.00355 -0.01835 -0.01640 0.16355 A5 -0.01641 -0.04045 0.00680 -0.01641 0.16680 A6 -0.01833 -0.03390 -0.04045 -0.01834 -0.04045 D1 0.00750 -0.01143 -0.00605 0.00749 -0.00605 D2 0.00341 -0.00441 0.00234 0.00342 0.00234 D3 0.00342 -0.00441 0.00234 0.00342 0.00234 D4 -0.00066 0.00261 0.01073 -0.00065 0.01073 A6 D1 D2 D3 D4 A6 0.12609 D1 -0.01143 0.01739 D2 -0.00441 0.00041 0.00343 D3 -0.00441 0.00041 0.00114 0.00344 D4 0.00262 -0.01427 0.00186 0.00186 0.02029 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01683 0.04918 0.12902 0.16000 0.16000 Eigenvalues --- 0.19892 0.34338 0.43557 0.44553 0.44553 Eigenvalues --- 0.463801000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.68265310D-02 Quartic linear search produced a step of -0.00821. Iteration 1 RMS(Cart)= 0.00004991 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92170 -0.00000 0.00000 0.00000 0.00000 1.92170 R2 2.70868 0.00000 -0.00001 0.00005 0.00004 2.70872 R3 1.91403 0.00000 -0.00000 0.00001 0.00001 1.91403 R4 1.92170 -0.00000 0.00000 0.00000 0.00000 1.92170 R5 1.91403 0.00000 -0.00000 0.00001 0.00001 1.91403 A1 1.96390 -0.00014 -0.00001 -0.00001 -0.00003 1.96387 A2 1.89540 -0.00028 -0.00003 -0.00001 -0.00004 1.89536 A3 1.88492 -0.00015 -0.00002 -0.00002 -0.00004 1.88488 A4 1.96390 -0.00014 -0.00001 -0.00001 -0.00003 1.96387 A5 1.88491 -0.00015 -0.00002 -0.00002 -0.00004 1.88488 A6 1.89540 -0.00028 -0.00003 -0.00001 -0.00004 1.89536 D1 -0.57596 0.00092 -0.00000 0.00000 0.00000 -0.57596 D2 1.51584 0.00038 -0.00006 -0.00003 -0.00009 1.51576 D3 1.51585 0.00038 -0.00006 -0.00003 -0.00009 1.51576 D4 -2.67553 -0.00016 -0.00011 -0.00007 -0.00018 -2.67571 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.743758D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0169 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4334 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0129 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0169 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0129 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.5231 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 108.5987 -DE/DX = -0.0003 ! ! A3 A(3,2,5) 107.9978 -DE/DX = -0.0002 ! ! A4 A(2,3,4) 112.523 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 107.9976 -DE/DX = -0.0002 ! ! A6 A(4,3,6) 108.5986 -DE/DX = -0.0003 ! ! D1 D(1,2,3,4) -33.0001 -DE/DX = 0.0009 ! ! D2 D(1,2,3,6) 86.8515 -DE/DX = 0.0004 ! ! D3 D(5,2,3,4) 86.8518 -DE/DX = 0.0004 ! ! D4 D(5,2,3,6) -153.2966 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00271019 RMS(Int)= 0.00284801 Iteration 2 RMS(Cart)= 0.00001511 RMS(Int)= 0.00284798 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00284798 Iteration 1 RMS(Cart)= 0.00108057 RMS(Int)= 0.00113948 Iteration 2 RMS(Cart)= 0.00043218 RMS(Int)= 0.00126900 Iteration 3 RMS(Cart)= 0.00017310 RMS(Int)= 0.00138211 Iteration 4 RMS(Cart)= 0.00006937 RMS(Int)= 0.00143475 Iteration 5 RMS(Cart)= 0.00002781 RMS(Int)= 0.00145687 Iteration 6 RMS(Cart)= 0.00001115 RMS(Int)= 0.00146589 Iteration 7 RMS(Cart)= 0.00000447 RMS(Int)= 0.00146953 Iteration 8 RMS(Cart)= 0.00000179 RMS(Int)= 0.00147100 Iteration 9 RMS(Cart)= 0.00000072 RMS(Int)= 0.00147158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.220316 -0.745215 1.425375 2 7 0 0.216728 -0.335115 0.603826 3 7 0 1.444631 0.335117 0.916330 4 1 0 1.435770 0.745213 1.846854 5 1 0 -0.419675 0.349432 0.213597 6 1 0 2.190151 -0.349432 0.877803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016923 0.000000 3 N 2.048973 1.433392 0.000000 4 H 2.267518 2.048973 1.016923 0.000000 5 H 1.645115 1.012864 1.992404 2.503367 0.000000 6 H 2.503364 1.992402 1.012864 1.645114 2.782224 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.8635377 24.3419881 24.2073804 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5130628894 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.22D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000471 -0.002625 -0.001844 Rot= 1.000000 0.000173 0.000000 -0.000678 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912784023 A.U. after 8 cycles NFock= 8 Conv=0.85D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000367518 0.000325890 0.000171390 2 7 -0.000175376 -0.000894115 0.000014361 3 7 0.000147216 0.000894026 0.000096449 4 1 0.000240778 -0.000325673 0.000326188 5 1 -0.000099560 0.000046020 -0.000349413 6 1 0.000254460 -0.000046149 -0.000258976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894115 RMS 0.000370421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000830175 RMS 0.000303723 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 329 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45320 R2 0.00141 0.26430 R3 0.00122 -0.00443 0.43997 R4 0.00767 0.00142 0.00121 0.45320 R5 0.00122 -0.00443 -0.00556 0.00121 0.43996 A1 -0.00704 0.04183 -0.00170 -0.00704 -0.00170 A2 0.00460 -0.02253 0.01285 0.00460 0.01285 A3 0.00846 0.05697 0.00755 0.00847 0.00755 A4 -0.00704 0.04184 -0.00169 -0.00704 -0.00169 A5 0.00847 0.05697 0.00755 0.00847 0.00755 A6 0.00460 -0.02253 0.01285 0.00460 0.01286 D1 -0.01014 -0.03582 0.00166 -0.01014 0.00166 D2 0.00019 -0.00161 0.00146 0.00018 0.00146 D3 0.00018 -0.00161 0.00146 0.00018 0.00146 D4 0.01051 0.03260 0.00126 0.01051 0.00126 A1 A2 A3 A4 A5 A1 0.16355 A2 -0.01834 0.12610 A3 -0.01641 -0.04044 0.16679 A4 0.00355 -0.01835 -0.01640 0.16355 A5 -0.01641 -0.04045 0.00680 -0.01641 0.16680 A6 -0.01833 -0.03390 -0.04045 -0.01834 -0.04045 D1 0.00750 -0.01143 -0.00605 0.00749 -0.00605 D2 0.00341 -0.00441 0.00234 0.00342 0.00234 D3 0.00342 -0.00441 0.00234 0.00342 0.00234 D4 -0.00066 0.00261 0.01073 -0.00065 0.01073 A6 D1 D2 D3 D4 A6 0.12609 D1 -0.01143 0.01739 D2 -0.00441 0.00041 0.00343 D3 -0.00441 0.00041 0.00114 0.00344 D4 0.00262 -0.01427 0.00186 0.00186 0.02029 ITU= 0 Eigenvalues --- 0.01685 0.04990 0.12886 0.16000 0.16000 Eigenvalues --- 0.19896 0.34346 0.43556 0.44553 0.44553 Eigenvalues --- 0.463801000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.64780661D-06 EMin= 1.68516227D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00396765 RMS(Int)= 0.00001610 Iteration 2 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000490 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92171 0.00016 0.00000 -0.00005 -0.00005 1.92165 R2 2.70872 0.00083 0.00000 0.00081 0.00081 2.70953 R3 1.91403 0.00023 0.00000 0.00018 0.00018 1.91421 R4 1.92171 0.00017 0.00000 -0.00005 -0.00005 1.92165 R5 1.91403 0.00023 0.00000 0.00018 0.00018 1.91421 A1 1.96124 0.00007 0.00000 0.00178 0.00178 1.96301 A2 1.88996 -0.00013 0.00000 0.00372 0.00371 1.89367 A3 1.88202 0.00007 0.00000 0.00184 0.00184 1.88386 A4 1.96123 0.00007 0.00000 0.00178 0.00178 1.96301 A5 1.88202 0.00007 0.00000 0.00184 0.00184 1.88385 A6 1.88996 -0.00013 0.00000 0.00372 0.00371 1.89367 D1 -0.55851 0.00042 0.00000 0.00000 0.00000 -0.55851 D2 1.52303 0.00034 0.00000 0.00687 0.00688 1.52990 D3 1.52303 0.00034 0.00000 0.00687 0.00688 1.52991 D4 -2.67862 0.00027 0.00000 0.01375 0.01375 -2.66487 Item Value Threshold Converged? Maximum Force 0.000830 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.007565 0.001800 NO RMS Displacement 0.003966 0.001200 NO Predicted change in Energy=-4.333096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.223048 -0.745172 1.426386 2 7 0 0.215685 -0.334664 0.605976 3 7 0 1.444520 0.334666 0.918717 4 1 0 1.437687 0.745170 1.849048 5 1 0 -0.419211 0.347884 0.209594 6 1 0 2.191657 -0.347884 0.874066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016895 0.000000 3 N 2.050502 1.433822 0.000000 4 H 2.271079 2.050502 1.016895 0.000000 5 H 1.647372 1.012958 1.994122 2.508727 0.000000 6 H 2.508724 1.994120 1.012957 1.647371 2.782490 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.9891812 24.3075688 24.1871016 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4990992210 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.26D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000727 0.000738 0.002858 Rot= 1.000000 -0.000049 -0.000000 0.000191 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912788303 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000337936 0.000572763 0.000105388 2 7 0.000497294 -0.000886389 -0.000066659 3 7 -0.000404900 0.000886318 -0.000296241 4 1 0.000246336 -0.000572561 0.000254024 5 1 -0.000000162 0.000001538 0.000001618 6 1 -0.000000631 -0.000001669 0.000001870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886389 RMS 0.000406961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719075 RMS 0.000239577 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 329 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.28D-06 DEPred=-4.33D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4087D-02 Trust test= 9.88D-01 RLast= 1.80D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45319 R2 0.00130 0.26350 R3 0.00118 -0.00467 0.43990 R4 0.00766 0.00130 0.00118 0.45319 R5 0.00118 -0.00467 -0.00563 0.00118 0.43989 A1 -0.00701 0.04194 -0.00167 -0.00701 -0.00167 A2 0.00460 -0.02253 0.01285 0.00461 0.01285 A3 0.00850 0.05712 0.00758 0.00851 0.00759 A4 -0.00701 0.04195 -0.00167 -0.00701 -0.00167 A5 0.00851 0.05712 0.00758 0.00851 0.00759 A6 0.00461 -0.02253 0.01285 0.00461 0.01286 D1 -0.01013 -0.03567 0.00171 -0.01013 0.00171 D2 0.00020 -0.00156 0.00147 0.00020 0.00147 D3 0.00020 -0.00156 0.00147 0.00019 0.00147 D4 0.01052 0.03254 0.00124 0.01052 0.00124 A1 A2 A3 A4 A5 A1 0.16363 A2 -0.01831 0.12611 A3 -0.01631 -0.04040 0.16690 A4 0.00363 -0.01832 -0.01631 0.16363 A5 -0.01632 -0.04041 0.00691 -0.01631 0.16691 A6 -0.01830 -0.03389 -0.04041 -0.01831 -0.04042 D1 0.00743 -0.01144 -0.00614 0.00743 -0.00614 D2 0.00344 -0.00440 0.00237 0.00344 0.00237 D3 0.00345 -0.00440 0.00236 0.00345 0.00237 D4 -0.00054 0.00265 0.01087 -0.00054 0.01088 A6 D1 D2 D3 D4 A6 0.12610 D1 -0.01144 0.01739 D2 -0.00440 0.00039 0.00344 D3 -0.00440 0.00039 0.00114 0.00344 D4 0.00265 -0.01431 0.00190 0.00190 0.02041 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01707 0.04942 0.12863 0.16000 0.16000 Eigenvalues --- 0.19887 0.34319 0.43548 0.44553 0.44553 Eigenvalues --- 0.463751000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.70725086D-02 Quartic linear search produced a step of -0.00832. Iteration 1 RMS(Cart)= 0.00005112 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92165 -0.00000 0.00000 0.00000 0.00000 1.92166 R2 2.70953 0.00000 -0.00001 0.00005 0.00004 2.70957 R3 1.91421 0.00000 -0.00000 0.00001 0.00001 1.91422 R4 1.92165 -0.00000 0.00000 0.00000 0.00000 1.92166 R5 1.91421 0.00000 -0.00000 0.00001 0.00001 1.91422 A1 1.96301 -0.00011 -0.00001 -0.00002 -0.00003 1.96298 A2 1.89367 -0.00022 -0.00003 -0.00001 -0.00004 1.89363 A3 1.88386 -0.00012 -0.00002 -0.00002 -0.00004 1.88382 A4 1.96301 -0.00011 -0.00001 -0.00002 -0.00003 1.96298 A5 1.88385 -0.00012 -0.00002 -0.00002 -0.00004 1.88382 A6 1.89367 -0.00022 -0.00003 -0.00001 -0.00004 1.89363 D1 -0.55851 0.00072 -0.00000 0.00000 0.00000 -0.55851 D2 1.52990 0.00030 -0.00006 -0.00003 -0.00009 1.52981 D3 1.52991 0.00030 -0.00006 -0.00003 -0.00009 1.52982 D4 -2.66487 -0.00012 -0.00011 -0.00007 -0.00018 -2.66505 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-1.503760D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0169 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4338 -DE/DX = 0.0 ! ! R3 R(2,5) 1.013 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0169 -DE/DX = 0.0 ! ! R5 R(3,6) 1.013 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.4724 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 108.4995 -DE/DX = -0.0002 ! ! A3 A(3,2,5) 107.937 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 112.4723 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 107.9368 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 108.4993 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) -32.0001 -DE/DX = 0.0007 ! ! D2 D(1,2,3,6) 87.6569 -DE/DX = 0.0003 ! ! D3 D(5,2,3,4) 87.6572 -DE/DX = 0.0003 ! ! D4 D(5,2,3,6) -152.6858 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00270243 RMS(Int)= 0.00285078 Iteration 2 RMS(Cart)= 0.00001515 RMS(Int)= 0.00285075 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00285075 Iteration 1 RMS(Cart)= 0.00107956 RMS(Int)= 0.00114280 Iteration 2 RMS(Cart)= 0.00043261 RMS(Int)= 0.00127277 Iteration 3 RMS(Cart)= 0.00017361 RMS(Int)= 0.00138652 Iteration 4 RMS(Cart)= 0.00006971 RMS(Int)= 0.00143957 Iteration 5 RMS(Cart)= 0.00002800 RMS(Int)= 0.00146190 Iteration 6 RMS(Cart)= 0.00001125 RMS(Int)= 0.00147103 Iteration 7 RMS(Cart)= 0.00000452 RMS(Int)= 0.00147472 Iteration 8 RMS(Cart)= 0.00000181 RMS(Int)= 0.00147621 Iteration 9 RMS(Cart)= 0.00000073 RMS(Int)= 0.00147681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.222555 -0.739948 1.428307 2 7 0 0.217056 -0.336646 0.604793 3 7 0 1.443881 0.336647 0.917022 4 1 0 1.436335 0.739946 1.850499 5 1 0 -0.418370 0.346071 0.209544 6 1 0 2.190942 -0.346071 0.873620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016900 0.000000 3 N 2.048775 1.433845 0.000000 4 H 2.262796 2.048774 1.016900 0.000000 5 H 1.644130 1.012961 1.992133 2.507549 0.000000 6 H 2.507545 1.992131 1.012961 1.644129 2.780030 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.8191555 24.3189207 24.2164896 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5079956725 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000463 -0.002647 -0.001812 Rot= 1.000000 0.000174 0.000000 -0.000684 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912801886 A.U. after 8 cycles NFock= 8 Conv=0.91D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000271220 0.000165244 0.000139817 2 7 -0.000321587 -0.000643364 0.000037932 3 7 0.000264375 0.000643279 0.000187052 4 1 0.000171271 -0.000165023 0.000252435 5 1 -0.000097655 0.000042956 -0.000353654 6 1 0.000254816 -0.000043093 -0.000263581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643364 RMS 0.000293531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000833383 RMS 0.000280264 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 330 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45319 R2 0.00130 0.26350 R3 0.00118 -0.00467 0.43990 R4 0.00766 0.00130 0.00118 0.45319 R5 0.00118 -0.00467 -0.00563 0.00118 0.43989 A1 -0.00701 0.04194 -0.00167 -0.00701 -0.00167 A2 0.00460 -0.02253 0.01285 0.00461 0.01285 A3 0.00850 0.05712 0.00758 0.00851 0.00759 A4 -0.00701 0.04195 -0.00167 -0.00701 -0.00167 A5 0.00851 0.05712 0.00758 0.00851 0.00759 A6 0.00461 -0.02253 0.01285 0.00461 0.01286 D1 -0.01013 -0.03567 0.00171 -0.01013 0.00171 D2 0.00020 -0.00156 0.00147 0.00020 0.00147 D3 0.00020 -0.00156 0.00147 0.00019 0.00147 D4 0.01052 0.03254 0.00124 0.01052 0.00124 A1 A2 A3 A4 A5 A1 0.16363 A2 -0.01831 0.12611 A3 -0.01631 -0.04040 0.16690 A4 0.00363 -0.01832 -0.01631 0.16363 A5 -0.01632 -0.04041 0.00691 -0.01631 0.16691 A6 -0.01830 -0.03389 -0.04041 -0.01831 -0.04042 D1 0.00743 -0.01144 -0.00614 0.00743 -0.00614 D2 0.00344 -0.00440 0.00237 0.00344 0.00237 D3 0.00345 -0.00440 0.00236 0.00345 0.00237 D4 -0.00054 0.00265 0.01087 -0.00054 0.01088 A6 D1 D2 D3 D4 A6 0.12610 D1 -0.01144 0.01739 D2 -0.00440 0.00039 0.00344 D3 -0.00440 0.00039 0.00114 0.00344 D4 0.00265 -0.01431 0.00190 0.00190 0.02041 ITU= 0 Eigenvalues --- 0.01710 0.05014 0.12848 0.16000 0.16000 Eigenvalues --- 0.19890 0.34327 0.43546 0.44553 0.44553 Eigenvalues --- 0.463751000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.76243781D-06 EMin= 1.70985168D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00396300 RMS(Int)= 0.00001605 Iteration 2 RMS(Cart)= 0.00001347 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92166 0.00016 0.00000 -0.00005 -0.00005 1.92161 R2 2.70957 0.00083 0.00000 0.00084 0.00084 2.71041 R3 1.91422 0.00023 0.00000 0.00018 0.00018 1.91440 R4 1.92166 0.00016 0.00000 -0.00005 -0.00005 1.92161 R5 1.91422 0.00023 0.00000 0.00018 0.00018 1.91440 A1 1.96035 0.00010 0.00000 0.00176 0.00176 1.96211 A2 1.88821 -0.00007 0.00000 0.00375 0.00374 1.89194 A3 1.88096 0.00011 0.00000 0.00184 0.00184 1.88279 A4 1.96035 0.00010 0.00000 0.00176 0.00176 1.96211 A5 1.88095 0.00011 0.00000 0.00184 0.00184 1.88279 A6 1.88820 -0.00007 0.00000 0.00375 0.00374 1.89194 D1 -0.54105 0.00022 0.00000 0.00000 0.00000 -0.54105 D2 1.53709 0.00026 0.00000 0.00687 0.00687 1.54396 D3 1.53710 0.00026 0.00000 0.00687 0.00687 1.54397 D4 -2.66795 0.00030 0.00000 0.01374 0.01374 -2.65420 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.007546 0.001800 NO RMS Displacement 0.003961 0.001200 NO Predicted change in Energy=-4.387823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.225280 -0.739893 1.429320 2 7 0 0.216001 -0.336186 0.606934 3 7 0 1.443784 0.336188 0.919407 4 1 0 1.438245 0.739891 1.852692 5 1 0 -0.417889 0.344515 0.205551 6 1 0 2.192428 -0.344516 0.869883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016871 0.000000 3 N 2.050302 1.434286 0.000000 4 H 2.266345 2.050301 1.016871 0.000000 5 H 1.646405 1.013055 1.993862 2.512892 0.000000 6 H 2.512888 1.993860 1.013054 1.646404 2.780262 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.9430103 24.2841766 24.1960575 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4938675443 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.25D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000725 0.000755 0.002850 Rot= 1.000000 -0.000050 -0.000000 0.000195 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912806222 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000243890 0.000413850 0.000071847 2 7 0.000359401 -0.000641065 -0.000044349 3 7 -0.000294447 0.000640994 -0.000210715 4 1 0.000179749 -0.000413646 0.000179617 5 1 -0.000000075 0.000001678 0.000001688 6 1 -0.000000739 -0.000001811 0.000001913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641065 RMS 0.000293984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518630 RMS 0.000172909 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 330 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.34D-06 DEPred=-4.39D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4085D-02 Trust test= 9.88D-01 RLast= 1.80D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45317 R2 0.00118 0.26271 R3 0.00114 -0.00491 0.43983 R4 0.00765 0.00119 0.00114 0.45317 R5 0.00114 -0.00491 -0.00570 0.00114 0.43982 A1 -0.00698 0.04206 -0.00165 -0.00698 -0.00165 A2 0.00461 -0.02254 0.01284 0.00461 0.01285 A3 0.00854 0.05727 0.00762 0.00855 0.00762 A4 -0.00697 0.04206 -0.00164 -0.00698 -0.00164 A5 0.00855 0.05727 0.00762 0.00855 0.00762 A6 0.00461 -0.02253 0.01285 0.00461 0.01286 D1 -0.01012 -0.03553 0.00175 -0.01012 0.00175 D2 0.00021 -0.00152 0.00148 0.00021 0.00148 D3 0.00021 -0.00152 0.00148 0.00021 0.00148 D4 0.01053 0.03248 0.00121 0.01053 0.00121 A1 A2 A3 A4 A5 A1 0.16371 A2 -0.01828 0.12612 A3 -0.01622 -0.04037 0.16701 A4 0.00371 -0.01829 -0.01621 0.16372 A5 -0.01622 -0.04037 0.00702 -0.01622 0.16702 A6 -0.01827 -0.03388 -0.04037 -0.01828 -0.04038 D1 0.00736 -0.01146 -0.00623 0.00735 -0.00623 D2 0.00346 -0.00439 0.00240 0.00346 0.00240 D3 0.00347 -0.00439 0.00239 0.00347 0.00239 D4 -0.00042 0.00268 0.01102 -0.00042 0.01102 A6 D1 D2 D3 D4 A6 0.12611 D1 -0.01146 0.01739 D2 -0.00439 0.00036 0.00345 D3 -0.00439 0.00036 0.00115 0.00345 D4 0.00268 -0.01436 0.00193 0.00193 0.02053 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01732 0.04967 0.12824 0.16000 0.16000 Eigenvalues --- 0.19882 0.34301 0.43539 0.44553 0.44553 Eigenvalues --- 0.463701000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.73192236D-02 Quartic linear search produced a step of -0.00842. Iteration 1 RMS(Cart)= 0.00005226 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92161 -0.00000 0.00000 0.00000 0.00000 1.92161 R2 2.71041 0.00000 -0.00001 0.00005 0.00005 2.71045 R3 1.91440 0.00000 -0.00000 0.00001 0.00001 1.91440 R4 1.92161 -0.00000 0.00000 0.00000 0.00000 1.92161 R5 1.91440 0.00000 -0.00000 0.00001 0.00001 1.91440 A1 1.96211 -0.00008 -0.00001 -0.00002 -0.00003 1.96207 A2 1.89194 -0.00016 -0.00003 -0.00001 -0.00004 1.89191 A3 1.88279 -0.00009 -0.00002 -0.00002 -0.00004 1.88275 A4 1.96211 -0.00008 -0.00001 -0.00002 -0.00003 1.96207 A5 1.88279 -0.00009 -0.00002 -0.00002 -0.00004 1.88275 A6 1.89194 -0.00016 -0.00003 -0.00001 -0.00004 1.89190 D1 -0.54105 0.00052 -0.00000 0.00000 0.00000 -0.54105 D2 1.54396 0.00021 -0.00006 -0.00004 -0.00009 1.54387 D3 1.54397 0.00021 -0.00006 -0.00004 -0.00009 1.54388 D4 -2.65420 -0.00009 -0.00012 -0.00007 -0.00019 -2.65439 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000094 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.271331D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0169 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4343 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0131 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0169 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0131 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.4205 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 108.4004 -DE/DX = -0.0002 ! ! A3 A(3,2,5) 107.8761 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 112.4204 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 107.8759 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 108.4003 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) -31.0001 -DE/DX = 0.0005 ! ! D2 D(1,2,3,6) 88.4625 -DE/DX = 0.0002 ! ! D3 D(5,2,3,4) 88.4629 -DE/DX = 0.0002 ! ! D4 D(5,2,3,6) -152.0745 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00269468 RMS(Int)= 0.00285356 Iteration 2 RMS(Cart)= 0.00001519 RMS(Int)= 0.00285353 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00285353 Iteration 1 RMS(Cart)= 0.00107854 RMS(Int)= 0.00114612 Iteration 2 RMS(Cart)= 0.00043303 RMS(Int)= 0.00127655 Iteration 3 RMS(Cart)= 0.00017411 RMS(Int)= 0.00139094 Iteration 4 RMS(Cart)= 0.00007005 RMS(Int)= 0.00144440 Iteration 5 RMS(Cart)= 0.00002819 RMS(Int)= 0.00146696 Iteration 6 RMS(Cart)= 0.00001134 RMS(Int)= 0.00147619 Iteration 7 RMS(Cart)= 0.00000457 RMS(Int)= 0.00147994 Iteration 8 RMS(Cart)= 0.00000184 RMS(Int)= 0.00148145 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.00148205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.224809 -0.734667 1.431192 2 7 0 0.217376 -0.338179 0.605780 3 7 0 1.443128 0.338181 0.917736 4 1 0 1.436936 0.734665 1.854111 5 1 0 -0.417053 0.342684 0.205515 6 1 0 2.191711 -0.342684 0.869451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016876 0.000000 3 N 2.048574 1.434311 0.000000 4 H 2.258140 2.048573 1.016876 0.000000 5 H 1.643146 1.013058 1.991871 2.511731 0.000000 6 H 2.511728 1.991869 1.013058 1.643144 2.777803 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.7743013 24.2956802 24.2251781 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5027513791 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000455 -0.002668 -0.001779 Rot= 1.000000 0.000175 0.000000 -0.000689 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912814002 A.U. after 8 cycles NFock= 8 Conv=0.94D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000176688 0.000007716 0.000112292 2 7 -0.000465278 -0.000397728 0.000057677 3 7 0.000381148 0.000397650 0.000273095 4 1 0.000101382 -0.000007498 0.000183080 5 1 -0.000095692 0.000039858 -0.000357907 6 1 0.000255129 -0.000039999 -0.000268236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465278 RMS 0.000249578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836354 RMS 0.000272135 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 331 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45317 R2 0.00118 0.26271 R3 0.00114 -0.00491 0.43983 R4 0.00765 0.00119 0.00114 0.45317 R5 0.00114 -0.00491 -0.00570 0.00114 0.43982 A1 -0.00698 0.04206 -0.00165 -0.00698 -0.00165 A2 0.00461 -0.02254 0.01284 0.00461 0.01285 A3 0.00854 0.05727 0.00762 0.00855 0.00762 A4 -0.00697 0.04206 -0.00164 -0.00698 -0.00164 A5 0.00855 0.05727 0.00762 0.00855 0.00762 A6 0.00461 -0.02253 0.01285 0.00461 0.01286 D1 -0.01012 -0.03553 0.00175 -0.01012 0.00175 D2 0.00021 -0.00152 0.00148 0.00021 0.00148 D3 0.00021 -0.00152 0.00148 0.00021 0.00148 D4 0.01053 0.03248 0.00121 0.01053 0.00121 A1 A2 A3 A4 A5 A1 0.16371 A2 -0.01828 0.12612 A3 -0.01622 -0.04037 0.16701 A4 0.00371 -0.01829 -0.01621 0.16372 A5 -0.01622 -0.04037 0.00702 -0.01622 0.16702 A6 -0.01827 -0.03388 -0.04037 -0.01828 -0.04038 D1 0.00736 -0.01146 -0.00623 0.00735 -0.00623 D2 0.00346 -0.00439 0.00240 0.00346 0.00240 D3 0.00347 -0.00439 0.00239 0.00347 0.00239 D4 -0.00042 0.00268 0.01102 -0.00042 0.01102 A6 D1 D2 D3 D4 A6 0.12611 D1 -0.01146 0.01739 D2 -0.00439 0.00036 0.00345 D3 -0.00439 0.00036 0.00115 0.00345 D4 0.00268 -0.01436 0.00193 0.00193 0.02053 ITU= 0 Eigenvalues --- 0.01735 0.05039 0.12808 0.16000 0.16000 Eigenvalues --- 0.19885 0.34309 0.43537 0.44553 0.44553 Eigenvalues --- 0.463701000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.87912858D-06 EMin= 1.73461522D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00395906 RMS(Int)= 0.00001601 Iteration 2 RMS(Cart)= 0.00001343 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92162 0.00016 0.00000 -0.00006 -0.00006 1.92156 R2 2.71045 0.00084 0.00000 0.00086 0.00086 2.71131 R3 1.91440 0.00023 0.00000 0.00018 0.00018 1.91458 R4 1.92162 0.00017 0.00000 -0.00006 -0.00006 1.92156 R5 1.91440 0.00023 0.00000 0.00018 0.00018 1.91458 A1 1.95944 0.00012 0.00000 0.00174 0.00174 1.96118 A2 1.88645 -0.00000 0.00000 0.00378 0.00377 1.89022 A3 1.87989 0.00014 0.00000 0.00184 0.00184 1.88173 A4 1.95944 0.00012 0.00000 0.00174 0.00174 1.96118 A5 1.87989 0.00014 0.00000 0.00184 0.00184 1.88172 A6 1.88645 -0.00000 0.00000 0.00378 0.00377 1.89022 D1 -0.52360 0.00002 0.00000 0.00000 0.00000 -0.52360 D2 1.55116 0.00018 0.00000 0.00687 0.00687 1.55803 D3 1.55116 0.00018 0.00000 0.00687 0.00687 1.55804 D4 -2.65726 0.00034 0.00000 0.01373 0.01374 -2.64352 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.007529 0.001800 NO RMS Displacement 0.003958 0.001200 NO Predicted change in Energy=-4.443650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.227528 -0.734599 1.432208 2 7 0 0.216310 -0.337712 0.607912 3 7 0 1.443045 0.337714 0.920118 4 1 0 1.438838 0.734598 1.856303 5 1 0 -0.416554 0.341119 0.201531 6 1 0 2.193178 -0.341120 0.865714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016846 0.000000 3 N 2.050099 1.434765 0.000000 4 H 2.261675 2.050098 1.016846 0.000000 5 H 1.645439 1.013151 1.993612 2.517057 0.000000 6 H 2.517053 1.993609 1.013150 1.645437 2.778001 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.8963516 24.2606206 24.2046048 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4884641750 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.24D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000724 0.000772 0.002844 Rot= 1.000000 -0.000051 -0.000000 0.000200 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912818394 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000151665 0.000258126 0.000042221 2 7 0.000223966 -0.000401075 -0.000025787 3 7 -0.000184362 0.000401006 -0.000129658 4 1 0.000112894 -0.000257925 0.000109521 5 1 0.000000007 0.000001817 0.000001756 6 1 -0.000000841 -0.000001949 0.000001947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401075 RMS 0.000183483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323084 RMS 0.000107793 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 331 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.39D-06 DEPred=-4.44D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4096D-02 Trust test= 9.88D-01 RLast= 1.80D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45316 R2 0.00107 0.26193 R3 0.00111 -0.00514 0.43976 R4 0.00763 0.00107 0.00111 0.45316 R5 0.00111 -0.00514 -0.00577 0.00111 0.43975 A1 -0.00695 0.04217 -0.00162 -0.00695 -0.00162 A2 0.00461 -0.02254 0.01284 0.00461 0.01284 A3 0.00858 0.05742 0.00766 0.00859 0.00766 A4 -0.00694 0.04218 -0.00161 -0.00695 -0.00161 A5 0.00858 0.05741 0.00766 0.00859 0.00766 A6 0.00461 -0.02253 0.01285 0.00462 0.01285 D1 -0.01010 -0.03538 0.00180 -0.01010 0.00180 D2 0.00022 -0.00148 0.00149 0.00022 0.00149 D3 0.00022 -0.00148 0.00149 0.00022 0.00149 D4 0.01054 0.03242 0.00119 0.01054 0.00118 A1 A2 A3 A4 A5 A1 0.16379 A2 -0.01825 0.12613 A3 -0.01612 -0.04033 0.16713 A4 0.00380 -0.01825 -0.01612 0.16380 A5 -0.01612 -0.04034 0.00713 -0.01612 0.16714 A6 -0.01824 -0.03387 -0.04034 -0.01824 -0.04034 D1 0.00728 -0.01147 -0.00631 0.00728 -0.00632 D2 0.00349 -0.00438 0.00242 0.00349 0.00243 D3 0.00350 -0.00438 0.00242 0.00350 0.00242 D4 -0.00030 0.00271 0.01116 -0.00030 0.01116 A6 D1 D2 D3 D4 A6 0.12612 D1 -0.01147 0.01739 D2 -0.00438 0.00034 0.00346 D3 -0.00438 0.00034 0.00116 0.00346 D4 0.00272 -0.01441 0.00197 0.00197 0.02064 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01757 0.04992 0.12784 0.16000 0.16000 Eigenvalues --- 0.19876 0.34283 0.43530 0.44553 0.44553 Eigenvalues --- 0.463651000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.75666579D-02 Quartic linear search produced a step of -0.00850. Iteration 1 RMS(Cart)= 0.00005335 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92156 -0.00000 0.00000 0.00000 0.00000 1.92156 R2 2.71131 0.00000 -0.00001 0.00005 0.00005 2.71136 R3 1.91458 0.00000 -0.00000 0.00001 0.00001 1.91458 R4 1.92156 -0.00000 0.00000 0.00000 0.00000 1.92157 R5 1.91458 0.00000 -0.00000 0.00001 0.00001 1.91458 A1 1.96118 -0.00005 -0.00001 -0.00002 -0.00003 1.96115 A2 1.89022 -0.00010 -0.00003 -0.00001 -0.00004 1.89018 A3 1.88173 -0.00006 -0.00002 -0.00003 -0.00004 1.88169 A4 1.96118 -0.00005 -0.00001 -0.00002 -0.00003 1.96115 A5 1.88172 -0.00006 -0.00002 -0.00003 -0.00004 1.88168 A6 1.89022 -0.00010 -0.00003 -0.00001 -0.00004 1.89018 D1 -0.52360 0.00032 -0.00000 0.00000 0.00000 -0.52360 D2 1.55803 0.00013 -0.00006 -0.00004 -0.00009 1.55793 D3 1.55804 0.00013 -0.00006 -0.00004 -0.00009 1.55794 D4 -2.64352 -0.00006 -0.00012 -0.00007 -0.00019 -2.64371 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000095 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.046145D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0168 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4348 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0132 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0168 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0132 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.3674 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 108.3017 -DE/DX = -0.0001 ! ! A3 A(3,2,5) 107.815 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 112.3673 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 107.8148 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 108.3015 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) -30.0001 -DE/DX = 0.0003 ! ! D2 D(1,2,3,6) 89.2685 -DE/DX = 0.0001 ! ! D3 D(5,2,3,4) 89.2689 -DE/DX = 0.0001 ! ! D4 D(5,2,3,6) -151.4626 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00268693 RMS(Int)= 0.00285633 Iteration 2 RMS(Cart)= 0.00001523 RMS(Int)= 0.00285630 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00285630 Iteration 1 RMS(Cart)= 0.00107752 RMS(Int)= 0.00114945 Iteration 2 RMS(Cart)= 0.00043346 RMS(Int)= 0.00128034 Iteration 3 RMS(Cart)= 0.00017462 RMS(Int)= 0.00139537 Iteration 4 RMS(Cart)= 0.00007039 RMS(Int)= 0.00144925 Iteration 5 RMS(Cart)= 0.00002838 RMS(Int)= 0.00147203 Iteration 6 RMS(Cart)= 0.00001144 RMS(Int)= 0.00148137 Iteration 7 RMS(Cart)= 0.00000461 RMS(Int)= 0.00148517 Iteration 8 RMS(Cart)= 0.00000186 RMS(Int)= 0.00148670 Iteration 9 RMS(Cart)= 0.00000075 RMS(Int)= 0.00148732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.227080 -0.729372 1.434032 2 7 0 0.217689 -0.339716 0.606788 3 7 0 1.442371 0.339719 0.918471 4 1 0 1.437573 0.729370 1.857691 5 1 0 -0.415722 0.339268 0.201508 6 1 0 2.192457 -0.339269 0.865296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016850 0.000000 3 N 2.048372 1.434791 0.000000 4 H 2.253550 2.048371 1.016851 0.000000 5 H 1.642161 1.013154 1.991619 2.515914 0.000000 6 H 2.515910 1.991617 1.013154 1.642159 2.775541 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.7289775 24.2722777 24.2334530 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4973353083 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.19D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000446 -0.002690 -0.001746 Rot= 1.000000 0.000177 0.000000 -0.000695 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912820501 A.U. after 8 cycles NFock= 8 Conv=0.96D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000084024 -0.000146515 0.000088733 2 7 -0.000606279 -0.000157482 0.000073695 3 7 0.000497339 0.000157412 0.000354582 4 1 0.000031240 0.000146725 0.000118100 5 1 -0.000093669 0.000036726 -0.000362171 6 1 0.000255394 -0.000036867 -0.000272938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606279 RMS 0.000252859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839086 RMS 0.000279574 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 332 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45316 R2 0.00107 0.26193 R3 0.00111 -0.00514 0.43976 R4 0.00763 0.00107 0.00111 0.45316 R5 0.00111 -0.00514 -0.00577 0.00111 0.43975 A1 -0.00695 0.04217 -0.00162 -0.00695 -0.00162 A2 0.00461 -0.02254 0.01284 0.00461 0.01284 A3 0.00858 0.05742 0.00766 0.00859 0.00766 A4 -0.00694 0.04218 -0.00161 -0.00695 -0.00161 A5 0.00858 0.05741 0.00766 0.00859 0.00766 A6 0.00461 -0.02253 0.01285 0.00462 0.01285 D1 -0.01010 -0.03538 0.00180 -0.01010 0.00180 D2 0.00022 -0.00148 0.00149 0.00022 0.00149 D3 0.00022 -0.00148 0.00149 0.00022 0.00149 D4 0.01054 0.03242 0.00119 0.01054 0.00118 A1 A2 A3 A4 A5 A1 0.16379 A2 -0.01825 0.12613 A3 -0.01612 -0.04033 0.16713 A4 0.00380 -0.01825 -0.01612 0.16380 A5 -0.01612 -0.04034 0.00713 -0.01612 0.16714 A6 -0.01824 -0.03387 -0.04034 -0.01824 -0.04034 D1 0.00728 -0.01147 -0.00631 0.00728 -0.00632 D2 0.00349 -0.00438 0.00242 0.00349 0.00243 D3 0.00350 -0.00438 0.00242 0.00350 0.00242 D4 -0.00030 0.00271 0.01116 -0.00030 0.01116 A6 D1 D2 D3 D4 A6 0.12612 D1 -0.01147 0.01739 D2 -0.00438 0.00034 0.00346 D3 -0.00438 0.00034 0.00116 0.00346 D4 0.00272 -0.01441 0.00197 0.00197 0.02064 ITU= 0 Eigenvalues --- 0.01759 0.05063 0.12767 0.16000 0.16000 Eigenvalues --- 0.19880 0.34291 0.43529 0.44553 0.44553 Eigenvalues --- 0.463651000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.99772689D-06 EMin= 1.75945098D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00395576 RMS(Int)= 0.00001598 Iteration 2 RMS(Cart)= 0.00001340 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000476 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92157 0.00017 0.00000 -0.00006 -0.00006 1.92151 R2 2.71136 0.00084 0.00000 0.00088 0.00088 2.71224 R3 1.91458 0.00023 0.00000 0.00017 0.00017 1.91476 R4 1.92157 0.00017 0.00000 -0.00006 -0.00006 1.92151 R5 1.91458 0.00023 0.00000 0.00017 0.00017 1.91476 A1 1.95852 0.00015 0.00000 0.00172 0.00172 1.96024 A2 1.88471 0.00006 0.00000 0.00381 0.00380 1.88850 A3 1.87882 0.00018 0.00000 0.00184 0.00184 1.88066 A4 1.95852 0.00015 0.00000 0.00172 0.00172 1.96023 A5 1.87882 0.00018 0.00000 0.00184 0.00184 1.88066 A6 1.88470 0.00006 0.00000 0.00381 0.00380 1.88850 D1 -0.50615 -0.00018 0.00000 0.00000 0.00000 -0.50615 D2 1.56523 0.00010 0.00000 0.00687 0.00687 1.57210 D3 1.56524 0.00010 0.00000 0.00687 0.00687 1.57211 D4 -2.64657 0.00038 0.00000 0.01373 0.01374 -2.63283 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.007513 0.001800 NO RMS Displacement 0.003954 0.001200 NO Predicted change in Energy=-4.500500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.229792 -0.729291 1.435051 2 7 0 0.216612 -0.339241 0.608911 3 7 0 1.442302 0.339243 0.920851 4 1 0 1.439468 0.729289 1.859882 5 1 0 -0.415206 0.337695 0.197532 6 1 0 2.193904 -0.337696 0.861557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016820 0.000000 3 N 2.049894 1.435257 0.000000 4 H 2.257070 2.049893 1.016820 0.000000 5 H 1.644473 1.013246 1.993371 2.521223 0.000000 6 H 2.521219 1.993368 1.013246 1.644471 2.775705 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.8492038 24.2369115 24.2127503 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4828941763 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.23D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000722 0.000790 0.002837 Rot= 1.000000 -0.000052 -0.000000 0.000204 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912824950 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000061358 0.000105764 0.000016421 2 7 0.000091154 -0.000166684 -0.000010869 3 7 -0.000074839 0.000166619 -0.000053056 4 1 0.000045898 -0.000105571 0.000043705 5 1 0.000000084 0.000001954 0.000001824 6 1 -0.000000938 -0.000002081 0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166684 RMS 0.000075567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132572 RMS 0.000044286 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 332 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.45D-06 DEPred=-4.50D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4119D-02 Trust test= 9.89D-01 RLast= 1.80D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45314 R2 0.00095 0.26114 R3 0.00107 -0.00537 0.43969 R4 0.00761 0.00095 0.00107 0.45314 R5 0.00107 -0.00537 -0.00584 0.00107 0.43969 A1 -0.00691 0.04229 -0.00159 -0.00692 -0.00159 A2 0.00461 -0.02255 0.01284 0.00462 0.01284 A3 0.00862 0.05756 0.00769 0.00862 0.00770 A4 -0.00691 0.04229 -0.00159 -0.00692 -0.00159 A5 0.00862 0.05756 0.00769 0.00863 0.00770 A6 0.00462 -0.02254 0.01284 0.00462 0.01285 D1 -0.01009 -0.03525 0.00184 -0.01009 0.00184 D2 0.00023 -0.00144 0.00150 0.00023 0.00150 D3 0.00023 -0.00144 0.00150 0.00022 0.00150 D4 0.01054 0.03236 0.00116 0.01054 0.00116 A1 A2 A3 A4 A5 A1 0.16388 A2 -0.01822 0.12614 A3 -0.01602 -0.04029 0.16724 A4 0.00388 -0.01822 -0.01602 0.16388 A5 -0.01603 -0.04030 0.00725 -0.01603 0.16725 A6 -0.01821 -0.03386 -0.04030 -0.01821 -0.04030 D1 0.00721 -0.01149 -0.00640 0.00721 -0.00641 D2 0.00351 -0.00437 0.00245 0.00351 0.00245 D3 0.00352 -0.00437 0.00245 0.00352 0.00245 D4 -0.00018 0.00275 0.01130 -0.00018 0.01131 A6 D1 D2 D3 D4 A6 0.12613 D1 -0.01149 0.01739 D2 -0.00437 0.00032 0.00346 D3 -0.00437 0.00032 0.00116 0.00346 D4 0.00275 -0.01445 0.00201 0.00200 0.02076 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01781 0.05016 0.12742 0.16000 0.16000 Eigenvalues --- 0.19872 0.34266 0.43521 0.44553 0.44553 Eigenvalues --- 0.463601000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.78147435D-02 Quartic linear search produced a step of -0.00858. Iteration 1 RMS(Cart)= 0.00005436 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92151 -0.00000 0.00000 0.00000 0.00001 1.92152 R2 2.71224 0.00000 -0.00001 0.00006 0.00005 2.71229 R3 1.91476 0.00000 -0.00000 0.00001 0.00001 1.91476 R4 1.92151 -0.00000 0.00000 0.00000 0.00001 1.92152 R5 1.91476 0.00000 -0.00000 0.00001 0.00001 1.91476 A1 1.96024 -0.00002 -0.00001 -0.00002 -0.00004 1.96020 A2 1.88850 -0.00004 -0.00003 -0.00001 -0.00004 1.88846 A3 1.88066 -0.00002 -0.00002 -0.00003 -0.00004 1.88062 A4 1.96023 -0.00002 -0.00001 -0.00002 -0.00004 1.96020 A5 1.88066 -0.00002 -0.00002 -0.00003 -0.00004 1.88061 A6 1.88850 -0.00004 -0.00003 -0.00001 -0.00004 1.88846 D1 -0.50615 0.00013 -0.00000 0.00000 0.00000 -0.50615 D2 1.57210 0.00005 -0.00006 -0.00004 -0.00010 1.57201 D3 1.57211 0.00005 -0.00006 -0.00004 -0.00010 1.57201 D4 -2.63283 -0.00003 -0.00012 -0.00008 -0.00019 -2.63302 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000095 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-8.276384D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0168 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4353 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0132 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0168 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0132 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.3132 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2032 -DE/DX = 0.0 ! ! A3 A(3,2,5) 107.7539 -DE/DX = 0.0 ! ! A4 A(2,3,4) 112.3131 -DE/DX = 0.0 ! ! A5 A(2,3,6) 107.7537 -DE/DX = 0.0 ! ! A6 A(4,3,6) 108.203 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -29.0001 -DE/DX = 0.0001 ! ! D2 D(1,2,3,6) 90.0748 -DE/DX = 0.0001 ! ! D3 D(5,2,3,4) 90.0752 -DE/DX = 0.0001 ! ! D4 D(5,2,3,6) -150.8499 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00267919 RMS(Int)= 0.00285911 Iteration 2 RMS(Cart)= 0.00001527 RMS(Int)= 0.00285908 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00285908 Iteration 1 RMS(Cart)= 0.00107649 RMS(Int)= 0.00115279 Iteration 2 RMS(Cart)= 0.00043388 RMS(Int)= 0.00128413 Iteration 3 RMS(Cart)= 0.00017513 RMS(Int)= 0.00139981 Iteration 4 RMS(Cart)= 0.00007073 RMS(Int)= 0.00145411 Iteration 5 RMS(Cart)= 0.00002857 RMS(Int)= 0.00147711 Iteration 6 RMS(Cart)= 0.00001154 RMS(Int)= 0.00148656 Iteration 7 RMS(Cart)= 0.00000466 RMS(Int)= 0.00149041 Iteration 8 RMS(Cart)= 0.00000188 RMS(Int)= 0.00149197 Iteration 9 RMS(Cart)= 0.00000076 RMS(Int)= 0.00149260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.229368 -0.724063 1.436826 2 7 0 0.217995 -0.341256 0.607816 3 7 0 1.441611 0.341259 0.919228 4 1 0 1.438247 0.724061 1.861239 5 1 0 -0.414378 0.335826 0.197524 6 1 0 2.193181 -0.335826 0.861154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016824 0.000000 3 N 2.048167 1.435284 0.000000 4 H 2.249028 2.048166 1.016825 0.000000 5 H 1.641177 1.013250 1.991376 2.520098 0.000000 6 H 2.520093 1.991374 1.013250 1.641176 2.773244 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.6831835 24.2487241 24.2413216 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4917526552 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000438 -0.002711 -0.001712 Rot= 1.000000 0.000178 0.000000 -0.000700 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912821518 A.U. after 8 cycles NFock= 8 Conv=0.97D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000006675 -0.000297277 0.000069050 2 7 -0.000744424 0.000077110 0.000086090 3 7 0.000612751 -0.000077170 0.000431525 4 1 -0.000039026 0.000297474 0.000057459 5 1 -0.000091587 0.000033561 -0.000366442 6 1 0.000255611 -0.000033698 -0.000277683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744424 RMS 0.000298983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841573 RMS 0.000300395 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 333 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45314 R2 0.00095 0.26114 R3 0.00107 -0.00537 0.43969 R4 0.00761 0.00095 0.00107 0.45314 R5 0.00107 -0.00537 -0.00584 0.00107 0.43969 A1 -0.00691 0.04229 -0.00159 -0.00692 -0.00159 A2 0.00461 -0.02255 0.01284 0.00462 0.01284 A3 0.00862 0.05756 0.00769 0.00862 0.00770 A4 -0.00691 0.04229 -0.00159 -0.00692 -0.00159 A5 0.00862 0.05756 0.00769 0.00863 0.00770 A6 0.00462 -0.02254 0.01284 0.00462 0.01285 D1 -0.01009 -0.03525 0.00184 -0.01009 0.00184 D2 0.00023 -0.00144 0.00150 0.00023 0.00150 D3 0.00023 -0.00144 0.00150 0.00022 0.00150 D4 0.01054 0.03236 0.00116 0.01054 0.00116 A1 A2 A3 A4 A5 A1 0.16388 A2 -0.01822 0.12614 A3 -0.01602 -0.04029 0.16724 A4 0.00388 -0.01822 -0.01602 0.16388 A5 -0.01603 -0.04030 0.00725 -0.01603 0.16725 A6 -0.01821 -0.03386 -0.04030 -0.01821 -0.04030 D1 0.00721 -0.01149 -0.00640 0.00721 -0.00641 D2 0.00351 -0.00437 0.00245 0.00351 0.00245 D3 0.00352 -0.00437 0.00245 0.00352 0.00245 D4 -0.00018 0.00275 0.01130 -0.00018 0.01131 A6 D1 D2 D3 D4 A6 0.12613 D1 -0.01149 0.01739 D2 -0.00437 0.00032 0.00346 D3 -0.00437 0.00032 0.00116 0.00346 D4 0.00275 -0.01445 0.00201 0.00200 0.02076 ITU= 0 Eigenvalues --- 0.01784 0.05088 0.12726 0.16000 0.16000 Eigenvalues --- 0.19875 0.34274 0.43520 0.44553 0.44553 Eigenvalues --- 0.463601000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.11807693D-06 EMin= 1.78435204D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00395304 RMS(Int)= 0.00001595 Iteration 2 RMS(Cart)= 0.00001338 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92152 0.00017 0.00000 -0.00006 -0.00006 1.92146 R2 2.71229 0.00084 0.00000 0.00090 0.00090 2.71320 R3 1.91476 0.00023 0.00000 0.00017 0.00017 1.91494 R4 1.92152 0.00017 0.00000 -0.00006 -0.00006 1.92146 R5 1.91476 0.00023 0.00000 0.00017 0.00017 1.91494 A1 1.95757 0.00018 0.00000 0.00170 0.00170 1.95927 A2 1.88296 0.00012 0.00000 0.00384 0.00383 1.88679 A3 1.87775 0.00021 0.00000 0.00184 0.00184 1.87959 A4 1.95757 0.00018 0.00000 0.00170 0.00170 1.95927 A5 1.87775 0.00021 0.00000 0.00184 0.00184 1.87959 A6 1.88296 0.00012 0.00000 0.00384 0.00383 1.88679 D1 -0.48869 -0.00037 0.00000 0.00000 0.00000 -0.48869 D2 1.57931 0.00002 0.00000 0.00687 0.00687 1.58618 D3 1.57932 0.00002 0.00000 0.00687 0.00687 1.58619 D4 -2.63586 0.00041 0.00000 0.01373 0.01374 -2.62212 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.007499 0.001800 NO RMS Displacement 0.003952 0.001200 NO Predicted change in Energy=-4.558296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.232071 -0.723969 1.437849 2 7 0 0.216907 -0.340772 0.609932 3 7 0 1.441556 0.340775 0.921607 4 1 0 1.440133 0.723967 1.863430 5 1 0 -0.413843 0.334244 0.193556 6 1 0 2.194608 -0.334244 0.857413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016793 0.000000 3 N 2.049686 1.435762 0.000000 4 H 2.252532 2.049685 1.016793 0.000000 5 H 1.643509 1.013341 1.993139 2.525389 0.000000 6 H 2.525384 1.993137 1.013341 1.643507 2.773373 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.8015627 24.2205012 24.2130606 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4771627231 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.21D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000720 0.000807 0.002831 Rot= 1.000000 -0.000053 -0.000000 0.000209 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912826025 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000026935 -0.000043070 -0.000005646 2 7 -0.000038880 0.000061852 0.000000516 3 7 0.000033931 -0.000061912 0.000019113 4 1 -0.000021112 0.000043252 -0.000017870 5 1 0.000000155 0.000002088 0.000001891 6 1 -0.000001029 -0.000002209 0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061912 RMS 0.000029771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052781 RMS 0.000017720 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 333 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.56D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.4853D-01 5.4153D-02 Trust test= 9.89D-01 RLast= 1.81D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45313 R2 0.00083 0.26035 R3 0.00104 -0.00560 0.43963 R4 0.00760 0.00084 0.00104 0.45312 R5 0.00104 -0.00560 -0.00590 0.00104 0.43962 A1 -0.00688 0.04241 -0.00156 -0.00689 -0.00156 A2 0.00462 -0.02256 0.01283 0.00462 0.01284 A3 0.00866 0.05771 0.00773 0.00866 0.00773 A4 -0.00688 0.04241 -0.00156 -0.00689 -0.00156 A5 0.00866 0.05771 0.00773 0.00866 0.00773 A6 0.00462 -0.02255 0.01284 0.00462 0.01284 D1 -0.01008 -0.03511 0.00188 -0.01008 0.00188 D2 0.00024 -0.00141 0.00151 0.00023 0.00151 D3 0.00023 -0.00141 0.00151 0.00023 0.00151 D4 0.01055 0.03229 0.00114 0.01055 0.00113 A1 A2 A3 A4 A5 A1 0.16396 A2 -0.01819 0.12615 A3 -0.01593 -0.04025 0.16736 A4 0.00396 -0.01819 -0.01593 0.16396 A5 -0.01593 -0.04026 0.00736 -0.01593 0.16737 A6 -0.01818 -0.03385 -0.04026 -0.01818 -0.04026 D1 0.00713 -0.01150 -0.00650 0.00713 -0.00650 D2 0.00353 -0.00436 0.00248 0.00353 0.00248 D3 0.00354 -0.00436 0.00247 0.00354 0.00247 D4 -0.00006 0.00278 0.01145 -0.00006 0.01145 A6 D1 D2 D3 D4 A6 0.12614 D1 -0.01150 0.01740 D2 -0.00436 0.00030 0.00347 D3 -0.00436 0.00030 0.00117 0.00347 D4 0.00279 -0.01450 0.00204 0.00204 0.02088 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.05041 0.12700 0.16000 0.16000 Eigenvalues --- 0.19867 0.34250 0.43513 0.44553 0.44553 Eigenvalues --- 0.463551000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.80634352D-02 Quartic linear search produced a step of -0.00864. Iteration 1 RMS(Cart)= 0.00005531 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92146 -0.00000 0.00000 0.00000 0.00001 1.92147 R2 2.71320 0.00000 -0.00001 0.00006 0.00005 2.71325 R3 1.91494 0.00000 -0.00000 0.00001 0.00001 1.91494 R4 1.92146 -0.00000 0.00000 0.00000 0.00001 1.92147 R5 1.91494 0.00000 -0.00000 0.00001 0.00001 1.91494 A1 1.95927 0.00001 -0.00001 -0.00002 -0.00004 1.95923 A2 1.88679 0.00002 -0.00003 -0.00000 -0.00004 1.88675 A3 1.87959 0.00001 -0.00002 -0.00003 -0.00004 1.87955 A4 1.95927 0.00001 -0.00001 -0.00002 -0.00004 1.95923 A5 1.87959 0.00001 -0.00002 -0.00003 -0.00004 1.87954 A6 1.88679 0.00002 -0.00003 -0.00000 -0.00004 1.88675 D1 -0.48869 -0.00005 -0.00000 0.00000 0.00000 -0.48869 D2 1.58618 -0.00002 -0.00006 -0.00004 -0.00010 1.58609 D3 1.58619 -0.00002 -0.00006 -0.00004 -0.00010 1.58609 D4 -2.62212 0.00001 -0.00012 -0.00008 -0.00020 -2.62231 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000096 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-6.155644D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0168 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4358 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0133 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0168 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0133 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.2579 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1052 -DE/DX = 0.0 ! ! A3 A(3,2,5) 107.6927 -DE/DX = 0.0 ! ! A4 A(2,3,4) 112.2578 -DE/DX = 0.0 ! ! A5 A(2,3,6) 107.6925 -DE/DX = 0.0 ! ! A6 A(4,3,6) 108.1049 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -28.0001 -DE/DX = -0.0001 ! ! D2 D(1,2,3,6) 90.8816 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) 90.8821 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -150.2362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00267147 RMS(Int)= 0.00286188 Iteration 2 RMS(Cart)= 0.00001531 RMS(Int)= 0.00286185 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00286185 Iteration 1 RMS(Cart)= 0.00107546 RMS(Int)= 0.00115613 Iteration 2 RMS(Cart)= 0.00043430 RMS(Int)= 0.00128793 Iteration 3 RMS(Cart)= 0.00017563 RMS(Int)= 0.00140426 Iteration 4 RMS(Cart)= 0.00007107 RMS(Int)= 0.00145897 Iteration 5 RMS(Cart)= 0.00002876 RMS(Int)= 0.00148220 Iteration 6 RMS(Cart)= 0.00001164 RMS(Int)= 0.00149177 Iteration 7 RMS(Cart)= 0.00000471 RMS(Int)= 0.00149567 Iteration 8 RMS(Cart)= 0.00000191 RMS(Int)= 0.00149725 Iteration 9 RMS(Cart)= 0.00000077 RMS(Int)= 0.00149790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.231671 -0.718739 1.439575 2 7 0 0.218294 -0.342799 0.608866 3 7 0 1.440847 0.342802 0.920007 4 1 0 1.438956 0.718737 1.864755 5 1 0 -0.413019 0.332356 0.193560 6 1 0 2.193882 -0.332357 0.857023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016798 0.000000 3 N 2.047959 1.435790 0.000000 4 H 2.244574 2.047958 1.016798 0.000000 5 H 1.640195 1.013345 1.991143 2.524281 0.000000 6 H 2.524276 1.991140 1.013345 1.640193 2.770913 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.6369137 24.2487911 24.2250306 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4860085497 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.16D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000429 -0.002732 -0.001679 Rot= 1.000000 0.000180 0.000000 -0.000706 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912817191 A.U. after 8 cycles NFock= 8 Conv=0.97D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000095313 -0.000444405 0.000053146 2 7 -0.000879552 0.000305799 0.000094975 3 7 0.000727192 -0.000305848 0.000503944 4 1 -0.000109286 0.000444586 0.000001118 5 1 -0.000089445 0.000030361 -0.000370716 6 1 0.000255777 -0.000030493 -0.000282467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879552 RMS 0.000369982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000843813 RMS 0.000331138 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 334 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45313 R2 0.00083 0.26035 R3 0.00104 -0.00560 0.43963 R4 0.00760 0.00084 0.00104 0.45312 R5 0.00104 -0.00560 -0.00590 0.00104 0.43962 A1 -0.00688 0.04241 -0.00156 -0.00689 -0.00156 A2 0.00462 -0.02256 0.01283 0.00462 0.01284 A3 0.00866 0.05771 0.00773 0.00866 0.00773 A4 -0.00688 0.04241 -0.00156 -0.00689 -0.00156 A5 0.00866 0.05771 0.00773 0.00866 0.00773 A6 0.00462 -0.02255 0.01284 0.00462 0.01284 D1 -0.01008 -0.03511 0.00188 -0.01008 0.00188 D2 0.00024 -0.00141 0.00151 0.00023 0.00151 D3 0.00023 -0.00141 0.00151 0.00023 0.00151 D4 0.01055 0.03229 0.00114 0.01055 0.00113 A1 A2 A3 A4 A5 A1 0.16396 A2 -0.01819 0.12615 A3 -0.01593 -0.04025 0.16736 A4 0.00396 -0.01819 -0.01593 0.16396 A5 -0.01593 -0.04026 0.00736 -0.01593 0.16737 A6 -0.01818 -0.03385 -0.04026 -0.01818 -0.04026 D1 0.00713 -0.01150 -0.00650 0.00713 -0.00650 D2 0.00353 -0.00436 0.00248 0.00353 0.00248 D3 0.00354 -0.00436 0.00247 0.00354 0.00247 D4 -0.00006 0.00278 0.01145 -0.00006 0.01145 A6 D1 D2 D3 D4 A6 0.12614 D1 -0.01150 0.01740 D2 -0.00436 0.00030 0.00347 D3 -0.00436 0.00030 0.00117 0.00347 D4 0.00279 -0.01450 0.00204 0.00204 0.02088 ITU= 0 Eigenvalues --- 0.01809 0.05112 0.12684 0.16000 0.16000 Eigenvalues --- 0.19871 0.34257 0.43512 0.44553 0.44553 Eigenvalues --- 0.463551000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.24003531D-06 EMin= 1.80931377D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00395085 RMS(Int)= 0.00001594 Iteration 2 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92147 0.00017 0.00000 -0.00006 -0.00006 1.92141 R2 2.71325 0.00084 0.00000 0.00093 0.00093 2.71418 R3 1.91494 0.00023 0.00000 0.00017 0.00017 1.91512 R4 1.92147 0.00017 0.00000 -0.00006 -0.00006 1.92141 R5 1.91494 0.00023 0.00000 0.00017 0.00017 1.91512 A1 1.95661 0.00021 0.00000 0.00168 0.00167 1.95828 A2 1.88123 0.00018 0.00000 0.00387 0.00386 1.88509 A3 1.87668 0.00024 0.00000 0.00184 0.00184 1.87852 A4 1.95661 0.00021 0.00000 0.00168 0.00167 1.95828 A5 1.87668 0.00024 0.00000 0.00184 0.00184 1.87852 A6 1.88123 0.00018 0.00000 0.00387 0.00386 1.88508 D1 -0.47124 -0.00055 0.00000 0.00000 0.00000 -0.47124 D2 1.59340 -0.00005 0.00000 0.00687 0.00687 1.60028 D3 1.59341 -0.00005 0.00000 0.00687 0.00687 1.60028 D4 -2.62513 0.00044 0.00000 0.01374 0.01374 -2.61138 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.007485 0.001800 NO RMS Displacement 0.003949 0.001200 NO Predicted change in Energy=-4.616965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.234367 -0.718631 1.440603 2 7 0 0.217194 -0.342307 0.610974 3 7 0 1.440805 0.342309 0.922385 4 1 0 1.440833 0.718629 1.866946 5 1 0 -0.412465 0.330765 0.189599 6 1 0 2.195289 -0.330765 0.853279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016765 0.000000 3 N 2.049475 1.436280 0.000000 4 H 2.248062 2.049474 1.016766 0.000000 5 H 1.642547 1.013436 1.992917 2.529554 0.000000 6 H 2.529549 1.992914 1.013435 1.642545 2.771006 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.7534198 24.2278649 24.1890786 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4712748199 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.20D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000719 0.000825 0.002826 Rot= 1.000000 -0.000054 -0.000000 0.000213 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912821757 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000113123 -0.000188216 -0.000024081 2 7 -0.000165982 0.000284291 0.000008486 3 7 0.000141759 -0.000284346 0.000086878 4 1 -0.000088006 0.000188385 -0.000075248 5 1 0.000000221 0.000002218 0.000001955 6 1 -0.000001115 -0.000002332 0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284346 RMS 0.000132216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232857 RMS 0.000077858 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 334 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.57D-06 DEPred=-4.62D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.4853D-01 5.4197D-02 Trust test= 9.89D-01 RLast= 1.81D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45311 R2 0.00071 0.25957 R3 0.00100 -0.00582 0.43956 R4 0.00758 0.00072 0.00100 0.45311 R5 0.00100 -0.00582 -0.00596 0.00100 0.43956 A1 -0.00685 0.04253 -0.00153 -0.00686 -0.00153 A2 0.00462 -0.02258 0.01283 0.00462 0.01283 A3 0.00869 0.05785 0.00777 0.00870 0.00777 A4 -0.00685 0.04253 -0.00153 -0.00686 -0.00153 A5 0.00870 0.05785 0.00777 0.00870 0.00777 A6 0.00462 -0.02257 0.01283 0.00462 0.01284 D1 -0.01006 -0.03498 0.00192 -0.01006 0.00192 D2 0.00024 -0.00137 0.00152 0.00024 0.00152 D3 0.00024 -0.00138 0.00152 0.00024 0.00152 D4 0.01055 0.03223 0.00111 0.01055 0.00111 A1 A2 A3 A4 A5 A1 0.16404 A2 -0.01815 0.12616 A3 -0.01583 -0.04021 0.16747 A4 0.00404 -0.01816 -0.01583 0.16404 A5 -0.01583 -0.04022 0.00748 -0.01583 0.16748 A6 -0.01814 -0.03385 -0.04022 -0.01815 -0.04023 D1 0.00706 -0.01152 -0.00659 0.00706 -0.00659 D2 0.00355 -0.00435 0.00251 0.00355 0.00251 D3 0.00356 -0.00435 0.00250 0.00356 0.00250 D4 0.00006 0.00281 0.01159 0.00006 0.01160 A6 D1 D2 D3 D4 A6 0.12615 D1 -0.01152 0.01741 D2 -0.00435 0.00028 0.00347 D3 -0.00435 0.00028 0.00117 0.00347 D4 0.00282 -0.01456 0.00207 0.00207 0.02100 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01831 0.05066 0.12657 0.16000 0.16000 Eigenvalues --- 0.19863 0.34234 0.43505 0.44553 0.44553 Eigenvalues --- 0.463491000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83126609D-02 Quartic linear search produced a step of -0.00869. Iteration 1 RMS(Cart)= 0.00005618 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92141 -0.00000 0.00000 0.00000 0.00001 1.92141 R2 2.71418 0.00000 -0.00001 0.00006 0.00005 2.71423 R3 1.91512 0.00000 -0.00000 0.00001 0.00001 1.91512 R4 1.92141 -0.00000 0.00000 0.00000 0.00001 1.92141 R5 1.91512 0.00000 -0.00000 0.00001 0.00001 1.91512 A1 1.95828 0.00003 -0.00001 -0.00003 -0.00004 1.95824 A2 1.88509 0.00007 -0.00003 -0.00000 -0.00004 1.88505 A3 1.87852 0.00004 -0.00002 -0.00003 -0.00005 1.87848 A4 1.95828 0.00003 -0.00001 -0.00003 -0.00004 1.95824 A5 1.87852 0.00004 -0.00002 -0.00003 -0.00005 1.87847 A6 1.88508 0.00007 -0.00003 -0.00000 -0.00004 1.88505 D1 -0.47124 -0.00023 -0.00000 0.00000 0.00000 -0.47124 D2 1.60028 -0.00010 -0.00006 -0.00004 -0.00010 1.60018 D3 1.60028 -0.00010 -0.00006 -0.00004 -0.00010 1.60019 D4 -2.61138 0.00003 -0.00012 -0.00008 -0.00020 -2.61158 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000096 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-4.095179D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0168 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4363 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0134 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0168 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0134 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.2015 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0075 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 107.6314 -DE/DX = 0.0 ! ! A4 A(2,3,4) 112.2014 -DE/DX = 0.0 ! ! A5 A(2,3,6) 107.6312 -DE/DX = 0.0 ! ! A6 A(4,3,6) 108.0073 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -27.0001 -DE/DX = -0.0002 ! ! D2 D(1,2,3,6) 91.6891 -DE/DX = -0.0001 ! ! D3 D(5,2,3,4) 91.6896 -DE/DX = -0.0001 ! ! D4 D(5,2,3,6) -149.6213 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00266377 RMS(Int)= 0.00286466 Iteration 2 RMS(Cart)= 0.00001534 RMS(Int)= 0.00286463 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00286463 Iteration 1 RMS(Cart)= 0.00107443 RMS(Int)= 0.00115948 Iteration 2 RMS(Cart)= 0.00043471 RMS(Int)= 0.00129173 Iteration 3 RMS(Cart)= 0.00017614 RMS(Int)= 0.00140871 Iteration 4 RMS(Cart)= 0.00007141 RMS(Int)= 0.00146385 Iteration 5 RMS(Cart)= 0.00002896 RMS(Int)= 0.00148731 Iteration 6 RMS(Cart)= 0.00001174 RMS(Int)= 0.00149699 Iteration 7 RMS(Cart)= 0.00000476 RMS(Int)= 0.00150094 Iteration 8 RMS(Cart)= 0.00000193 RMS(Int)= 0.00150255 Iteration 9 RMS(Cart)= 0.00000078 RMS(Int)= 0.00150320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.233992 -0.713402 1.442279 2 7 0 0.218585 -0.344344 0.609937 3 7 0 1.440079 0.344347 0.920809 4 1 0 1.439702 0.713400 1.868239 5 1 0 -0.411645 0.328859 0.189618 6 1 0 2.194560 -0.328859 0.852904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016770 0.000000 3 N 2.047749 1.436309 0.000000 4 H 2.240191 2.047748 1.016771 0.000000 5 H 1.639215 1.013439 1.990919 2.528463 0.000000 6 H 2.528457 1.990917 1.013439 1.639213 2.768545 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.5901600 24.2558689 24.2012080 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4801080337 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.14D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000421 -0.002753 -0.001645 Rot= 1.000000 0.000181 0.000000 -0.000711 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912807661 A.U. after 8 cycles NFock= 8 Conv=0.97D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000181802 -0.000587743 0.000040917 2 7 -0.001011506 0.000528346 0.000100466 3 7 0.000840468 -0.000528384 0.000571868 4 1 -0.000179412 0.000587905 -0.000050972 5 1 -0.000087242 0.000027129 -0.000374992 6 1 0.000255890 -0.000027253 -0.000287288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011506 RMS 0.000452358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845800 RMS 0.000368473 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 335 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45311 R2 0.00071 0.25957 R3 0.00100 -0.00582 0.43956 R4 0.00758 0.00072 0.00100 0.45311 R5 0.00100 -0.00582 -0.00596 0.00100 0.43956 A1 -0.00685 0.04253 -0.00153 -0.00686 -0.00153 A2 0.00462 -0.02258 0.01283 0.00462 0.01283 A3 0.00869 0.05785 0.00777 0.00870 0.00777 A4 -0.00685 0.04253 -0.00153 -0.00686 -0.00153 A5 0.00870 0.05785 0.00777 0.00870 0.00777 A6 0.00462 -0.02257 0.01283 0.00462 0.01284 D1 -0.01006 -0.03498 0.00192 -0.01006 0.00192 D2 0.00024 -0.00137 0.00152 0.00024 0.00152 D3 0.00024 -0.00138 0.00152 0.00024 0.00152 D4 0.01055 0.03223 0.00111 0.01055 0.00111 A1 A2 A3 A4 A5 A1 0.16404 A2 -0.01815 0.12616 A3 -0.01583 -0.04021 0.16747 A4 0.00404 -0.01816 -0.01583 0.16404 A5 -0.01583 -0.04022 0.00748 -0.01583 0.16748 A6 -0.01814 -0.03385 -0.04022 -0.01815 -0.04023 D1 0.00706 -0.01152 -0.00659 0.00706 -0.00659 D2 0.00355 -0.00435 0.00251 0.00355 0.00251 D3 0.00356 -0.00435 0.00250 0.00356 0.00250 D4 0.00006 0.00281 0.01159 0.00006 0.01160 A6 D1 D2 D3 D4 A6 0.12615 D1 -0.01152 0.01741 D2 -0.00435 0.00028 0.00347 D3 -0.00435 0.00028 0.00117 0.00347 D4 0.00282 -0.01456 0.00207 0.00207 0.02100 ITU= 0 Eigenvalues --- 0.01834 0.05137 0.12640 0.16000 0.16000 Eigenvalues --- 0.19867 0.34242 0.43504 0.44553 0.44553 Eigenvalues --- 0.463491000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.36346466D-06 EMin= 1.83432887D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00394915 RMS(Int)= 0.00001592 Iteration 2 RMS(Cart)= 0.00001334 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92142 0.00017 0.00000 -0.00006 -0.00006 1.92135 R2 2.71423 0.00085 0.00000 0.00095 0.00095 2.71518 R3 1.91512 0.00023 0.00000 0.00017 0.00017 1.91529 R4 1.92142 0.00017 0.00000 -0.00006 -0.00006 1.92136 R5 1.91512 0.00023 0.00000 0.00017 0.00017 1.91529 A1 1.95563 0.00023 0.00000 0.00166 0.00165 1.95728 A2 1.87950 0.00024 0.00000 0.00390 0.00389 1.88339 A3 1.87561 0.00027 0.00000 0.00184 0.00184 1.87745 A4 1.95562 0.00023 0.00000 0.00166 0.00165 1.95728 A5 1.87561 0.00027 0.00000 0.00184 0.00184 1.87745 A6 1.87950 0.00024 0.00000 0.00390 0.00389 1.88339 D1 -0.45379 -0.00073 0.00000 0.00000 0.00000 -0.45379 D2 1.60751 -0.00013 0.00000 0.00687 0.00687 1.61438 D3 1.60751 -0.00013 0.00000 0.00687 0.00688 1.61439 D4 -2.61438 0.00048 0.00000 0.01374 0.01375 -2.60063 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.007473 0.001800 NO RMS Displacement 0.003948 0.001200 NO Predicted change in Energy=-4.676440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.236679 -0.713279 1.443312 2 7 0 0.217474 -0.343843 0.612038 3 7 0 1.440050 0.343846 0.923185 4 1 0 1.441569 0.713277 1.870431 5 1 0 -0.411072 0.327258 0.185664 6 1 0 2.195947 -0.327258 0.849157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016737 0.000000 3 N 2.049260 1.436810 0.000000 4 H 2.243660 2.049260 1.016738 0.000000 5 H 1.641587 1.013529 1.992704 2.533719 0.000000 6 H 2.533713 1.992701 1.013529 1.641585 2.768603 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.7047649 24.2348488 24.1649768 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4652355480 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.18D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000718 0.000843 0.002820 Rot= 1.000000 -0.000055 -0.000000 0.000218 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912812287 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000197120 -0.000329525 -0.000038991 2 7 -0.000290007 0.000500405 0.000013161 3 7 0.000248458 -0.000500453 0.000150277 4 1 -0.000154657 0.000329678 -0.000128483 5 1 0.000000282 0.000002345 0.000002017 6 1 -0.000001195 -0.000002450 0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500453 RMS 0.000231846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407546 RMS 0.000136331 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 335 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.63D-06 DEPred=-4.68D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.4853D-01 5.4251D-02 Trust test= 9.89D-01 RLast= 1.81D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45309 R2 0.00059 0.25880 R3 0.00097 -0.00604 0.43950 R4 0.00756 0.00060 0.00097 0.45309 R5 0.00097 -0.00604 -0.00603 0.00097 0.43950 A1 -0.00682 0.04265 -0.00150 -0.00683 -0.00150 A2 0.00462 -0.02259 0.01282 0.00462 0.01282 A3 0.00873 0.05799 0.00780 0.00873 0.00780 A4 -0.00682 0.04266 -0.00150 -0.00683 -0.00150 A5 0.00873 0.05799 0.00780 0.00874 0.00780 A6 0.00462 -0.02259 0.01283 0.00462 0.01283 D1 -0.01005 -0.03484 0.00196 -0.01005 0.00196 D2 0.00025 -0.00134 0.00152 0.00025 0.00152 D3 0.00025 -0.00135 0.00153 0.00025 0.00153 D4 0.01055 0.03216 0.00109 0.01055 0.00109 A1 A2 A3 A4 A5 A1 0.16412 A2 -0.01812 0.12617 A3 -0.01573 -0.04017 0.16759 A4 0.00412 -0.01812 -0.01573 0.16412 A5 -0.01574 -0.04018 0.00759 -0.01574 0.16760 A6 -0.01811 -0.03384 -0.04018 -0.01811 -0.04019 D1 0.00698 -0.01153 -0.00668 0.00698 -0.00668 D2 0.00358 -0.00434 0.00253 0.00358 0.00253 D3 0.00358 -0.00434 0.00253 0.00358 0.00253 D4 0.00018 0.00285 0.01174 0.00018 0.01174 A6 D1 D2 D3 D4 A6 0.12616 D1 -0.01153 0.01742 D2 -0.00434 0.00026 0.00348 D3 -0.00434 0.00026 0.00118 0.00348 D4 0.00285 -0.01461 0.00210 0.00210 0.02112 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01856 0.05091 0.12614 0.16000 0.16000 Eigenvalues --- 0.19859 0.34219 0.43498 0.44553 0.44553 Eigenvalues --- 0.463441000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.85623677D-02 Quartic linear search produced a step of -0.00872. Iteration 1 RMS(Cart)= 0.00005699 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92135 -0.00000 0.00000 0.00000 0.00001 1.92136 R2 2.71518 0.00000 -0.00001 0.00006 0.00006 2.71523 R3 1.91529 0.00000 -0.00000 0.00001 0.00001 1.91530 R4 1.92136 -0.00000 0.00000 0.00000 0.00001 1.92136 R5 1.91529 0.00000 -0.00000 0.00001 0.00001 1.91530 A1 1.95728 0.00006 -0.00001 -0.00003 -0.00004 1.95724 A2 1.88339 0.00013 -0.00003 -0.00000 -0.00004 1.88335 A3 1.87745 0.00006 -0.00002 -0.00003 -0.00005 1.87741 A4 1.95728 0.00006 -0.00001 -0.00003 -0.00004 1.95724 A5 1.87745 0.00006 -0.00002 -0.00003 -0.00005 1.87740 A6 1.88339 0.00013 -0.00003 -0.00000 -0.00004 1.88335 D1 -0.45379 -0.00041 -0.00000 0.00000 0.00000 -0.45379 D2 1.61438 -0.00017 -0.00006 -0.00004 -0.00010 1.61428 D3 1.61439 -0.00017 -0.00006 -0.00004 -0.00010 1.61429 D4 -2.60063 0.00006 -0.00012 -0.00008 -0.00020 -2.60083 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-2.093372D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0167 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4368 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0135 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0167 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0135 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.1438 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 107.9104 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 107.5701 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 112.1437 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 107.5699 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 107.9101 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -26.0001 -DE/DX = -0.0004 ! ! D2 D(1,2,3,6) 92.4972 -DE/DX = -0.0002 ! ! D3 D(5,2,3,4) 92.4977 -DE/DX = -0.0002 ! ! D4 D(5,2,3,6) -149.0051 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00265610 RMS(Int)= 0.00286743 Iteration 2 RMS(Cart)= 0.00001537 RMS(Int)= 0.00286740 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00286740 Iteration 1 RMS(Cart)= 0.00107340 RMS(Int)= 0.00116283 Iteration 2 RMS(Cart)= 0.00043513 RMS(Int)= 0.00129554 Iteration 3 RMS(Cart)= 0.00017664 RMS(Int)= 0.00141317 Iteration 4 RMS(Cart)= 0.00007175 RMS(Int)= 0.00146874 Iteration 5 RMS(Cart)= 0.00002915 RMS(Int)= 0.00149242 Iteration 6 RMS(Cart)= 0.00001184 RMS(Int)= 0.00150222 Iteration 7 RMS(Cart)= 0.00000481 RMS(Int)= 0.00150623 Iteration 8 RMS(Cart)= 0.00000196 RMS(Int)= 0.00150786 Iteration 9 RMS(Cart)= 0.00000079 RMS(Int)= 0.00150852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.236328 -0.708051 1.444938 2 7 0 0.218869 -0.345891 0.611031 3 7 0 1.439306 0.345894 0.921634 4 1 0 1.440483 0.708048 1.871691 5 1 0 -0.410255 0.325333 0.185696 6 1 0 2.195214 -0.325334 0.848795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016742 0.000000 3 N 2.047535 1.436840 0.000000 4 H 2.235878 2.047534 1.016743 0.000000 5 H 1.638238 1.013533 1.990705 2.532643 0.000000 6 H 2.532638 1.990702 1.013533 1.638235 2.766141 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.5429114 24.2625624 24.1772673 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4740561098 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000412 -0.002773 -0.001611 Rot= 1.000000 0.000182 0.000000 -0.000717 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912793076 A.U. after 8 cycles NFock= 8 Conv=0.96D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000266053 -0.000727138 0.000032251 2 7 -0.001140136 0.000744528 0.000102689 3 7 0.000952387 -0.000744554 0.000635332 4 1 -0.000249274 0.000727279 -0.000098865 5 1 -0.000084979 0.000023863 -0.000379266 6 1 0.000255950 -0.000023978 -0.000292141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140136 RMS 0.000539253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000899786 RMS 0.000409830 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 336 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45309 R2 0.00059 0.25880 R3 0.00097 -0.00604 0.43950 R4 0.00756 0.00060 0.00097 0.45309 R5 0.00097 -0.00604 -0.00603 0.00097 0.43950 A1 -0.00682 0.04265 -0.00150 -0.00683 -0.00150 A2 0.00462 -0.02259 0.01282 0.00462 0.01282 A3 0.00873 0.05799 0.00780 0.00873 0.00780 A4 -0.00682 0.04266 -0.00150 -0.00683 -0.00150 A5 0.00873 0.05799 0.00780 0.00874 0.00780 A6 0.00462 -0.02259 0.01283 0.00462 0.01283 D1 -0.01005 -0.03484 0.00196 -0.01005 0.00196 D2 0.00025 -0.00134 0.00152 0.00025 0.00152 D3 0.00025 -0.00135 0.00153 0.00025 0.00153 D4 0.01055 0.03216 0.00109 0.01055 0.00109 A1 A2 A3 A4 A5 A1 0.16412 A2 -0.01812 0.12617 A3 -0.01573 -0.04017 0.16759 A4 0.00412 -0.01812 -0.01573 0.16412 A5 -0.01574 -0.04018 0.00759 -0.01574 0.16760 A6 -0.01811 -0.03384 -0.04018 -0.01811 -0.04019 D1 0.00698 -0.01153 -0.00668 0.00698 -0.00668 D2 0.00358 -0.00434 0.00253 0.00358 0.00253 D3 0.00358 -0.00434 0.00253 0.00358 0.00253 D4 0.00018 0.00285 0.01174 0.00018 0.01174 A6 D1 D2 D3 D4 A6 0.12616 D1 -0.01153 0.01742 D2 -0.00434 0.00026 0.00348 D3 -0.00434 0.00026 0.00118 0.00348 D4 0.00285 -0.01461 0.00210 0.00210 0.02112 ITU= 0 Eigenvalues --- 0.01859 0.05161 0.12597 0.16000 0.16000 Eigenvalues --- 0.19863 0.34226 0.43496 0.44553 0.44553 Eigenvalues --- 0.463441000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.48824201D-06 EMin= 1.85939197D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00394790 RMS(Int)= 0.00001591 Iteration 2 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000459 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92136 0.00017 0.00000 -0.00006 -0.00006 1.92130 R2 2.71523 0.00085 0.00000 0.00097 0.00097 2.71620 R3 1.91530 0.00023 0.00000 0.00017 0.00017 1.91547 R4 1.92137 0.00017 0.00000 -0.00006 -0.00006 1.92130 R5 1.91530 0.00023 0.00000 0.00017 0.00017 1.91547 A1 1.95462 0.00025 0.00000 0.00164 0.00163 1.95625 A2 1.87778 0.00030 0.00000 0.00393 0.00392 1.88171 A3 1.87454 0.00030 0.00000 0.00184 0.00184 1.87638 A4 1.95462 0.00025 0.00000 0.00164 0.00163 1.95625 A5 1.87454 0.00030 0.00000 0.00184 0.00184 1.87638 A6 1.87778 0.00030 0.00000 0.00393 0.00392 1.88170 D1 -0.43633 -0.00090 0.00000 0.00000 0.00000 -0.43633 D2 1.62162 -0.00020 0.00000 0.00688 0.00688 1.62850 D3 1.62163 -0.00020 0.00000 0.00688 0.00688 1.62851 D4 -2.60361 0.00051 0.00000 0.01375 0.01376 -2.58985 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.007462 0.001800 NO RMS Displacement 0.003947 0.001200 NO Predicted change in Energy=-4.736659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.239007 -0.707913 1.445977 2 7 0 0.217747 -0.345382 0.613124 3 7 0 1.439291 0.345385 0.924009 4 1 0 1.442340 0.707911 1.873884 5 1 0 -0.409663 0.323723 0.181748 6 1 0 2.196581 -0.323724 0.845044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016708 0.000000 3 N 2.049042 1.437352 0.000000 4 H 2.239328 2.049041 1.016709 0.000000 5 H 1.640631 1.013622 1.992499 2.537881 0.000000 6 H 2.537876 1.992497 1.013622 1.640629 2.766163 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.6555848 24.2414605 24.1407659 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4590498946 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.17D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000716 0.000861 0.002815 Rot= 1.000000 -0.000057 -0.000000 0.000222 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912797763 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000278839 -0.000466850 -0.000050490 2 7 -0.000410810 0.000709976 0.000014670 3 7 0.000353841 -0.000710017 0.000209354 4 1 -0.000220938 0.000466986 -0.000177632 5 1 0.000000338 0.000002467 0.000002075 6 1 -0.000001270 -0.000002562 0.000002023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710017 RMS 0.000328542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576742 RMS 0.000193048 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 336 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.69D-06 DEPred=-4.74D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.4853D-01 5.4313D-02 Trust test= 9.89D-01 RLast= 1.81D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45307 R2 0.00047 0.25803 R3 0.00094 -0.00625 0.43944 R4 0.00755 0.00048 0.00093 0.45307 R5 0.00094 -0.00625 -0.00609 0.00093 0.43944 A1 -0.00679 0.04278 -0.00147 -0.00680 -0.00147 A2 0.00462 -0.02261 0.01281 0.00462 0.01282 A3 0.00876 0.05813 0.00784 0.00877 0.00784 A4 -0.00679 0.04278 -0.00146 -0.00680 -0.00146 A5 0.00877 0.05813 0.00784 0.00877 0.00784 A6 0.00462 -0.02261 0.01282 0.00462 0.01282 D1 -0.01004 -0.03472 0.00200 -0.01004 0.00200 D2 0.00026 -0.00132 0.00153 0.00026 0.00153 D3 0.00026 -0.00132 0.00153 0.00026 0.00153 D4 0.01055 0.03208 0.00107 0.01055 0.00106 A1 A2 A3 A4 A5 A1 0.16420 A2 -0.01808 0.12618 A3 -0.01563 -0.04013 0.16771 A4 0.00420 -0.01809 -0.01563 0.16420 A5 -0.01564 -0.04014 0.00771 -0.01564 0.16772 A6 -0.01808 -0.03383 -0.04014 -0.01808 -0.04014 D1 0.00690 -0.01155 -0.00678 0.00690 -0.00678 D2 0.00360 -0.00433 0.00256 0.00360 0.00256 D3 0.00361 -0.00433 0.00255 0.00361 0.00255 D4 0.00031 0.00288 0.01189 0.00031 0.01189 A6 D1 D2 D3 D4 A6 0.12617 D1 -0.01155 0.01743 D2 -0.00433 0.00024 0.00349 D3 -0.00433 0.00024 0.00119 0.00349 D4 0.00288 -0.01466 0.00214 0.00214 0.02123 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01881 0.05115 0.12569 0.16000 0.16000 Eigenvalues --- 0.19856 0.34204 0.43490 0.44553 0.44553 Eigenvalues --- 0.463391000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.88124838D-02 Quartic linear search produced a step of -0.00875. Iteration 1 RMS(Cart)= 0.00005773 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92130 -0.00000 0.00000 0.00001 0.00001 1.92131 R2 2.71620 0.00000 -0.00001 0.00007 0.00006 2.71626 R3 1.91547 0.00000 -0.00000 0.00001 0.00001 1.91548 R4 1.92130 -0.00000 0.00000 0.00001 0.00001 1.92131 R5 1.91547 0.00000 -0.00000 0.00001 0.00001 1.91547 A1 1.95625 0.00008 -0.00001 -0.00003 -0.00004 1.95621 A2 1.88171 0.00019 -0.00003 -0.00000 -0.00004 1.88167 A3 1.87638 0.00009 -0.00002 -0.00003 -0.00005 1.87633 A4 1.95625 0.00008 -0.00001 -0.00003 -0.00004 1.95621 A5 1.87638 0.00009 -0.00002 -0.00003 -0.00005 1.87633 A6 1.88170 0.00019 -0.00003 -0.00000 -0.00004 1.88166 D1 -0.43633 -0.00058 -0.00000 0.00000 0.00000 -0.43633 D2 1.62850 -0.00024 -0.00006 -0.00004 -0.00010 1.62840 D3 1.62851 -0.00024 -0.00006 -0.00004 -0.00010 1.62840 D4 -2.58985 0.00009 -0.00012 -0.00008 -0.00020 -2.59005 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.471923D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0167 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4374 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0136 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0167 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0136 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.085 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 107.8138 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 107.5088 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 112.0849 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 107.5086 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 107.8135 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -25.0001 -DE/DX = -0.0006 ! ! D2 D(1,2,3,6) 93.306 -DE/DX = -0.0002 ! ! D3 D(5,2,3,4) 93.3065 -DE/DX = -0.0002 ! ! D4 D(5,2,3,6) -148.3874 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00264846 RMS(Int)= 0.00287019 Iteration 2 RMS(Cart)= 0.00001541 RMS(Int)= 0.00287016 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00287016 Iteration 1 RMS(Cart)= 0.00107237 RMS(Int)= 0.00116618 Iteration 2 RMS(Cart)= 0.00043555 RMS(Int)= 0.00129935 Iteration 3 RMS(Cart)= 0.00017715 RMS(Int)= 0.00141763 Iteration 4 RMS(Cart)= 0.00007209 RMS(Int)= 0.00147363 Iteration 5 RMS(Cart)= 0.00002935 RMS(Int)= 0.00149754 Iteration 6 RMS(Cart)= 0.00001195 RMS(Int)= 0.00150745 Iteration 7 RMS(Cart)= 0.00000486 RMS(Int)= 0.00151152 Iteration 8 RMS(Cart)= 0.00000198 RMS(Int)= 0.00151318 Iteration 9 RMS(Cart)= 0.00000081 RMS(Int)= 0.00151385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.238681 -0.702685 1.447553 2 7 0 0.219145 -0.347441 0.612147 3 7 0 1.438530 0.347443 0.922482 4 1 0 1.441300 0.702683 1.875113 5 1 0 -0.408849 0.321781 0.181795 6 1 0 2.195844 -0.321781 0.844696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016713 0.000000 3 N 2.047317 1.437383 0.000000 4 H 2.231637 2.047316 1.016714 0.000000 5 H 1.637263 1.013626 1.990499 2.536822 0.000000 6 H 2.536816 1.990497 1.013626 1.637261 2.763700 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.4951544 24.2688796 24.1532194 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4678578183 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.11D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000403 -0.002794 -0.001577 Rot= 1.000000 0.000184 0.000000 -0.000722 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912773585 A.U. after 8 cycles NFock= 8 Conv=0.95D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000347983 -0.000862449 0.000027032 2 7 -0.001265297 0.000954131 0.000101770 3 7 0.001062760 -0.000954147 0.000694381 4 1 -0.000318744 0.000862567 -0.000142623 5 1 -0.000082655 0.000020566 -0.000383537 6 1 0.000255953 -0.000020669 -0.000297023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265297 RMS 0.000627333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001066918 RMS 0.000453410 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 337 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45307 R2 0.00047 0.25803 R3 0.00094 -0.00625 0.43944 R4 0.00755 0.00048 0.00093 0.45307 R5 0.00094 -0.00625 -0.00609 0.00093 0.43944 A1 -0.00679 0.04278 -0.00147 -0.00680 -0.00147 A2 0.00462 -0.02261 0.01281 0.00462 0.01282 A3 0.00876 0.05813 0.00784 0.00877 0.00784 A4 -0.00679 0.04278 -0.00146 -0.00680 -0.00146 A5 0.00877 0.05813 0.00784 0.00877 0.00784 A6 0.00462 -0.02261 0.01282 0.00462 0.01282 D1 -0.01004 -0.03472 0.00200 -0.01004 0.00200 D2 0.00026 -0.00132 0.00153 0.00026 0.00153 D3 0.00026 -0.00132 0.00153 0.00026 0.00153 D4 0.01055 0.03208 0.00107 0.01055 0.00106 A1 A2 A3 A4 A5 A1 0.16420 A2 -0.01808 0.12618 A3 -0.01563 -0.04013 0.16771 A4 0.00420 -0.01809 -0.01563 0.16420 A5 -0.01564 -0.04014 0.00771 -0.01564 0.16772 A6 -0.01808 -0.03383 -0.04014 -0.01808 -0.04014 D1 0.00690 -0.01155 -0.00678 0.00690 -0.00678 D2 0.00360 -0.00433 0.00256 0.00360 0.00256 D3 0.00361 -0.00433 0.00255 0.00361 0.00255 D4 0.00031 0.00288 0.01189 0.00031 0.01189 A6 D1 D2 D3 D4 A6 0.12617 D1 -0.01155 0.01743 D2 -0.00433 0.00024 0.00349 D3 -0.00433 0.00024 0.00119 0.00349 D4 0.00288 -0.01466 0.00214 0.00214 0.02123 ITU= 0 Eigenvalues --- 0.01884 0.05186 0.12552 0.16000 0.16000 Eigenvalues --- 0.19860 0.34212 0.43489 0.44553 0.44553 Eigenvalues --- 0.463391000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.61425658D-06 EMin= 1.88449579D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00394707 RMS(Int)= 0.00001591 Iteration 2 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000455 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92131 0.00017 0.00000 -0.00006 -0.00006 1.92125 R2 2.71626 0.00085 0.00000 0.00099 0.00099 2.71725 R3 1.91548 0.00023 0.00000 0.00017 0.00017 1.91564 R4 1.92131 0.00017 0.00000 -0.00006 -0.00006 1.92125 R5 1.91547 0.00023 0.00000 0.00017 0.00017 1.91564 A1 1.95360 0.00028 0.00000 0.00161 0.00161 1.95521 A2 1.87607 0.00036 0.00000 0.00397 0.00396 1.88003 A3 1.87347 0.00033 0.00000 0.00185 0.00184 1.87531 A4 1.95360 0.00028 0.00000 0.00161 0.00161 1.95520 A5 1.87347 0.00033 0.00000 0.00185 0.00184 1.87531 A6 1.87607 0.00036 0.00000 0.00397 0.00396 1.88002 D1 -0.41888 -0.00107 0.00000 0.00000 0.00000 -0.41888 D2 1.63574 -0.00027 0.00000 0.00688 0.00688 1.64263 D3 1.63575 -0.00027 0.00000 0.00688 0.00688 1.64264 D4 -2.59281 0.00054 0.00000 0.01376 0.01377 -2.57904 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.007452 0.001800 NO RMS Displacement 0.003946 0.001200 NO Predicted change in Energy=-4.797568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.241351 -0.702532 1.448598 2 7 0 0.218012 -0.346922 0.614233 3 7 0 1.438528 0.346925 0.924856 4 1 0 1.443146 0.702530 1.877307 5 1 0 -0.408237 0.320161 0.177851 6 1 0 2.197192 -0.320161 0.840940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016679 0.000000 3 N 2.048819 1.437905 0.000000 4 H 2.235066 2.048819 1.016680 0.000000 5 H 1.639679 1.013714 1.992304 2.542041 0.000000 6 H 2.542036 1.992301 1.013714 1.639676 2.763686 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.6058646 24.2477079 24.1164571 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4527228812 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.15D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000715 0.000879 0.002810 Rot= 1.000000 -0.000058 -0.000000 0.000227 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912778333 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000358199 -0.000600054 -0.000058694 2 7 -0.000528255 0.000912801 0.000013145 3 7 0.000457724 -0.000912834 0.000264159 4 1 -0.000286720 0.000600172 -0.000222761 5 1 0.000000391 0.000002585 0.000002129 6 1 -0.000001340 -0.000002669 0.000002023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912834 RMS 0.000422221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740351 RMS 0.000247970 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 337 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.75D-06 DEPred=-4.80D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.4853D-01 5.4384D-02 Trust test= 9.90D-01 RLast= 1.81D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45305 R2 0.00035 0.25726 R3 0.00090 -0.00646 0.43938 R4 0.00753 0.00035 0.00090 0.45305 R5 0.00090 -0.00646 -0.00614 0.00090 0.43938 A1 -0.00676 0.04290 -0.00143 -0.00677 -0.00143 A2 0.00462 -0.02264 0.01281 0.00462 0.01281 A3 0.00880 0.05827 0.00787 0.00880 0.00788 A4 -0.00676 0.04291 -0.00143 -0.00677 -0.00143 A5 0.00880 0.05827 0.00787 0.00880 0.00787 A6 0.00462 -0.02264 0.01281 0.00462 0.01282 D1 -0.01002 -0.03459 0.00204 -0.01002 0.00204 D2 0.00027 -0.00129 0.00154 0.00027 0.00154 D3 0.00027 -0.00129 0.00154 0.00026 0.00154 D4 0.01055 0.03201 0.00104 0.01055 0.00104 A1 A2 A3 A4 A5 A1 0.16428 A2 -0.01805 0.12619 A3 -0.01554 -0.04009 0.16783 A4 0.00428 -0.01805 -0.01554 0.16428 A5 -0.01554 -0.04010 0.00783 -0.01554 0.16783 A6 -0.01804 -0.03382 -0.04010 -0.01804 -0.04010 D1 0.00682 -0.01156 -0.00687 0.00681 -0.00687 D2 0.00362 -0.00433 0.00258 0.00362 0.00258 D3 0.00363 -0.00433 0.00258 0.00363 0.00258 D4 0.00043 0.00291 0.01203 0.00043 0.01203 A6 D1 D2 D3 D4 A6 0.12618 D1 -0.01156 0.01745 D2 -0.00432 0.00022 0.00349 D3 -0.00432 0.00022 0.00119 0.00349 D4 0.00291 -0.01472 0.00217 0.00217 0.02135 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01906 0.05140 0.12524 0.16000 0.16000 Eigenvalues --- 0.19852 0.34190 0.43483 0.44553 0.44553 Eigenvalues --- 0.463341000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.90629266D-02 Quartic linear search produced a step of -0.00876. Iteration 1 RMS(Cart)= 0.00005839 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92125 -0.00000 0.00000 0.00001 0.00001 1.92125 R2 2.71725 0.00000 -0.00001 0.00007 0.00006 2.71731 R3 1.91564 0.00000 -0.00000 0.00001 0.00001 1.91565 R4 1.92125 -0.00000 0.00000 0.00001 0.00001 1.92125 R5 1.91564 0.00000 -0.00000 0.00001 0.00001 1.91565 A1 1.95521 0.00011 -0.00001 -0.00003 -0.00005 1.95516 A2 1.88003 0.00024 -0.00003 -0.00000 -0.00004 1.87999 A3 1.87531 0.00012 -0.00002 -0.00003 -0.00005 1.87526 A4 1.95520 0.00011 -0.00001 -0.00003 -0.00005 1.95516 A5 1.87531 0.00012 -0.00002 -0.00003 -0.00005 1.87526 A6 1.88002 0.00024 -0.00003 -0.00000 -0.00004 1.87999 D1 -0.41888 -0.00074 -0.00000 0.00000 0.00000 -0.41888 D2 1.64263 -0.00031 -0.00006 -0.00004 -0.00010 1.64253 D3 1.64264 -0.00031 -0.00006 -0.00004 -0.00010 1.64253 D4 -2.57904 0.00011 -0.00012 -0.00008 -0.00020 -2.57925 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.745695D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0167 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4379 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0137 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0167 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0137 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.0251 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 107.7177 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 107.4476 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 112.025 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 107.4474 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 107.7174 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -24.0001 -DE/DX = -0.0007 ! ! D2 D(1,2,3,6) 94.1156 -DE/DX = -0.0003 ! ! D3 D(5,2,3,4) 94.1161 -DE/DX = -0.0003 ! ! D4 D(5,2,3,6) -147.7682 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00264087 RMS(Int)= 0.00287295 Iteration 2 RMS(Cart)= 0.00001544 RMS(Int)= 0.00287293 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00287293 Iteration 1 RMS(Cart)= 0.00107135 RMS(Int)= 0.00116953 Iteration 2 RMS(Cart)= 0.00043596 RMS(Int)= 0.00130316 Iteration 3 RMS(Cart)= 0.00017765 RMS(Int)= 0.00142210 Iteration 4 RMS(Cart)= 0.00007244 RMS(Int)= 0.00147852 Iteration 5 RMS(Cart)= 0.00002954 RMS(Int)= 0.00150267 Iteration 6 RMS(Cart)= 0.00001205 RMS(Int)= 0.00151270 Iteration 7 RMS(Cart)= 0.00000491 RMS(Int)= 0.00151682 Iteration 8 RMS(Cart)= 0.00000200 RMS(Int)= 0.00151850 Iteration 9 RMS(Cart)= 0.00000082 RMS(Int)= 0.00151919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.241050 -0.697306 1.450123 2 7 0 0.219414 -0.348991 0.613286 3 7 0 1.437749 0.348994 0.923354 4 1 0 1.442152 0.697304 1.878503 5 1 0 -0.407427 0.318200 0.177913 6 1 0 2.196451 -0.318201 0.840606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016684 0.000000 3 N 2.047095 1.437938 0.000000 4 H 2.227468 2.047094 1.016685 0.000000 5 H 1.636293 1.013718 1.990303 2.540998 0.000000 6 H 2.540992 1.990300 1.013718 1.636290 2.761222 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.4468741 24.2748282 24.1290752 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4615181996 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.09D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000395 -0.002814 -0.001542 Rot= 1.000000 0.000185 0.000000 -0.000727 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912749340 A.U. after 8 cycles NFock= 8 Conv=0.94D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000427511 -0.000993539 0.000025136 2 7 -0.001386849 0.001156959 0.000097845 3 7 0.001171402 -0.001156965 0.000749064 4 1 -0.000387693 0.000993634 -0.000182312 5 1 -0.000080269 0.000017237 -0.000387802 6 1 0.000255900 -0.000017328 -0.000301931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386849 RMS 0.000714873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228413 RMS 0.000497999 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 338 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45305 R2 0.00035 0.25726 R3 0.00090 -0.00646 0.43938 R4 0.00753 0.00035 0.00090 0.45305 R5 0.00090 -0.00646 -0.00614 0.00090 0.43938 A1 -0.00676 0.04290 -0.00143 -0.00677 -0.00143 A2 0.00462 -0.02264 0.01281 0.00462 0.01281 A3 0.00880 0.05827 0.00787 0.00880 0.00788 A4 -0.00676 0.04291 -0.00143 -0.00677 -0.00143 A5 0.00880 0.05827 0.00787 0.00880 0.00787 A6 0.00462 -0.02264 0.01281 0.00462 0.01282 D1 -0.01002 -0.03459 0.00204 -0.01002 0.00204 D2 0.00027 -0.00129 0.00154 0.00027 0.00154 D3 0.00027 -0.00129 0.00154 0.00026 0.00154 D4 0.01055 0.03201 0.00104 0.01055 0.00104 A1 A2 A3 A4 A5 A1 0.16428 A2 -0.01805 0.12619 A3 -0.01554 -0.04009 0.16783 A4 0.00428 -0.01805 -0.01554 0.16428 A5 -0.01554 -0.04010 0.00783 -0.01554 0.16783 A6 -0.01804 -0.03382 -0.04010 -0.01804 -0.04010 D1 0.00682 -0.01156 -0.00687 0.00681 -0.00687 D2 0.00362 -0.00433 0.00258 0.00362 0.00258 D3 0.00363 -0.00433 0.00258 0.00363 0.00258 D4 0.00043 0.00291 0.01203 0.00043 0.01203 A6 D1 D2 D3 D4 A6 0.12618 D1 -0.01156 0.01745 D2 -0.00432 0.00022 0.00349 D3 -0.00432 0.00022 0.00119 0.00349 D4 0.00291 -0.01472 0.00217 0.00217 0.02135 ITU= 0 Eigenvalues --- 0.01910 0.05210 0.12507 0.16000 0.16000 Eigenvalues --- 0.19856 0.34197 0.43481 0.44553 0.44553 Eigenvalues --- 0.463341000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.74141270D-06 EMin= 1.90963199D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00394663 RMS(Int)= 0.00001591 Iteration 2 RMS(Cart)= 0.00001332 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000451 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92126 0.00017 0.00000 -0.00007 -0.00007 1.92119 R2 2.71731 0.00085 0.00000 0.00101 0.00101 2.71831 R3 1.91565 0.00023 0.00000 0.00017 0.00017 1.91581 R4 1.92126 0.00017 0.00000 -0.00007 -0.00007 1.92119 R5 1.91565 0.00023 0.00000 0.00017 0.00017 1.91581 A1 1.95255 0.00030 0.00000 0.00159 0.00159 1.95414 A2 1.87437 0.00042 0.00000 0.00400 0.00399 1.87836 A3 1.87240 0.00036 0.00000 0.00185 0.00184 1.87425 A4 1.95255 0.00030 0.00000 0.00159 0.00159 1.95414 A5 1.87240 0.00036 0.00000 0.00185 0.00184 1.87424 A6 1.87437 0.00042 0.00000 0.00400 0.00399 1.87836 D1 -0.40143 -0.00123 0.00000 0.00000 0.00000 -0.40143 D2 1.64988 -0.00033 0.00000 0.00689 0.00689 1.65677 D3 1.64989 -0.00033 0.00000 0.00689 0.00689 1.65678 D4 -2.58198 0.00056 0.00000 0.01377 0.01378 -2.56820 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.007442 0.001800 NO RMS Displacement 0.003945 0.001200 NO Predicted change in Energy=-4.859119D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.243711 -0.697136 1.451175 2 7 0 0.218270 -0.348464 0.615365 3 7 0 1.437761 0.348467 0.925728 4 1 0 1.443986 0.697134 1.880699 5 1 0 -0.406795 0.316570 0.173974 6 1 0 2.197778 -0.316571 0.836845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016650 0.000000 3 N 2.048592 1.438470 0.000000 4 H 2.230875 2.048591 1.016650 0.000000 5 H 1.638731 1.013806 1.992118 2.546199 0.000000 6 H 2.546193 1.992115 1.013805 1.638728 2.761170 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.5555885 24.2535989 24.0920614 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4462595856 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000714 0.000897 0.002805 Rot= 1.000000 -0.000059 0.000000 0.000232 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912754150 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000435123 -0.000729009 -0.000063729 2 7 -0.000642210 0.001108689 0.000008721 3 7 0.000559927 -0.001108715 0.000314752 4 1 -0.000351876 0.000729106 -0.000263940 5 1 0.000000440 0.000002699 0.000002177 6 1 -0.000001404 -0.000002770 0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108715 RMS 0.000512807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000898281 RMS 0.000301062 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 338 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.81D-06 DEPred=-4.86D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4462D-02 Trust test= 9.90D-01 RLast= 1.82D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45304 R2 0.00023 0.25650 R3 0.00087 -0.00667 0.43933 R4 0.00751 0.00023 0.00087 0.45303 R5 0.00087 -0.00667 -0.00620 0.00087 0.43932 A1 -0.00673 0.04303 -0.00140 -0.00674 -0.00140 A2 0.00462 -0.02267 0.01280 0.00462 0.01280 A3 0.00883 0.05840 0.00791 0.00884 0.00791 A4 -0.00673 0.04304 -0.00140 -0.00673 -0.00140 A5 0.00883 0.05840 0.00791 0.00884 0.00791 A6 0.00462 -0.02266 0.01280 0.00462 0.01281 D1 -0.01001 -0.03446 0.00207 -0.01001 0.00207 D2 0.00027 -0.00126 0.00155 0.00027 0.00154 D3 0.00027 -0.00126 0.00155 0.00027 0.00155 D4 0.01055 0.03193 0.00102 0.01055 0.00102 A1 A2 A3 A4 A5 A1 0.16436 A2 -0.01801 0.12619 A3 -0.01544 -0.04005 0.16794 A4 0.00436 -0.01802 -0.01544 0.16436 A5 -0.01544 -0.04006 0.00795 -0.01544 0.16795 A6 -0.01800 -0.03381 -0.04006 -0.01801 -0.04006 D1 0.00673 -0.01158 -0.00697 0.00673 -0.00697 D2 0.00364 -0.00432 0.00261 0.00364 0.00261 D3 0.00365 -0.00432 0.00260 0.00365 0.00260 D4 0.00056 0.00294 0.01218 0.00056 0.01218 A6 D1 D2 D3 D4 A6 0.12619 D1 -0.01158 0.01747 D2 -0.00432 0.00020 0.00350 D3 -0.00432 0.00020 0.00120 0.00350 D4 0.00294 -0.01477 0.00220 0.00220 0.02146 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01931 0.05165 0.12479 0.16000 0.16000 Eigenvalues --- 0.19849 0.34177 0.43476 0.44553 0.44553 Eigenvalues --- 0.463281000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.93136194D-02 Quartic linear search produced a step of -0.00877. Iteration 1 RMS(Cart)= 0.00005899 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92119 -0.00000 0.00000 0.00001 0.00001 1.92120 R2 2.71831 0.00000 -0.00001 0.00007 0.00006 2.71838 R3 1.91581 0.00000 -0.00000 0.00001 0.00001 1.91582 R4 1.92119 -0.00000 0.00000 0.00001 0.00001 1.92120 R5 1.91581 0.00000 -0.00000 0.00001 0.00001 1.91582 A1 1.95414 0.00013 -0.00001 -0.00003 -0.00005 1.95409 A2 1.87836 0.00029 -0.00003 -0.00000 -0.00004 1.87833 A3 1.87425 0.00014 -0.00002 -0.00004 -0.00005 1.87419 A4 1.95414 0.00013 -0.00001 -0.00003 -0.00005 1.95409 A5 1.87424 0.00014 -0.00002 -0.00004 -0.00005 1.87419 A6 1.87836 0.00029 -0.00003 -0.00000 -0.00004 1.87832 D1 -0.40143 -0.00090 -0.00000 0.00000 0.00000 -0.40143 D2 1.65677 -0.00038 -0.00006 -0.00004 -0.00010 1.65667 D3 1.65678 -0.00038 -0.00006 -0.00004 -0.00010 1.65668 D4 -2.56820 0.00014 -0.00012 -0.00008 -0.00020 -2.56841 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-3.586508D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0166 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4385 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0138 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0167 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0138 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.9639 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 107.6223 -DE/DX = 0.0003 ! ! A3 A(3,2,5) 107.3864 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 111.9638 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 107.3862 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 107.622 -DE/DX = 0.0003 ! ! D1 D(1,2,3,4) -23.0001 -DE/DX = -0.0009 ! ! D2 D(1,2,3,6) 94.9261 -DE/DX = -0.0004 ! ! D3 D(5,2,3,4) 94.9266 -DE/DX = -0.0004 ! ! D4 D(5,2,3,6) -147.1473 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00263331 RMS(Int)= 0.00287571 Iteration 2 RMS(Cart)= 0.00001546 RMS(Int)= 0.00287569 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00287569 Iteration 1 RMS(Cart)= 0.00107033 RMS(Int)= 0.00117289 Iteration 2 RMS(Cart)= 0.00043638 RMS(Int)= 0.00130698 Iteration 3 RMS(Cart)= 0.00017816 RMS(Int)= 0.00142657 Iteration 4 RMS(Cart)= 0.00007278 RMS(Int)= 0.00148343 Iteration 5 RMS(Cart)= 0.00002974 RMS(Int)= 0.00150781 Iteration 6 RMS(Cart)= 0.00001215 RMS(Int)= 0.00151795 Iteration 7 RMS(Cart)= 0.00000497 RMS(Int)= 0.00152213 Iteration 8 RMS(Cart)= 0.00000203 RMS(Int)= 0.00152384 Iteration 9 RMS(Cart)= 0.00000083 RMS(Int)= 0.00152454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.243436 -0.691913 1.452650 2 7 0 0.219676 -0.350543 0.614448 3 7 0 1.436964 0.350546 0.924250 4 1 0 1.443039 0.691910 1.881863 5 1 0 -0.405987 0.314592 0.174050 6 1 0 2.197033 -0.314593 0.836525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016655 0.000000 3 N 2.046868 1.438503 0.000000 4 H 2.223373 2.046867 1.016656 0.000000 5 H 1.635327 1.013809 1.990116 2.545170 0.000000 6 H 2.545165 1.990113 1.013809 1.635324 2.758706 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.3980541 24.2804165 24.1048458 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4550423083 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.08D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000386 -0.002834 -0.001508 Rot= 1.000000 0.000186 0.000000 -0.000732 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912720498 A.U. after 8 cycles NFock= 8 Conv=0.93D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000504560 -0.001120282 0.000026437 2 7 -0.001504661 0.001352827 0.000091052 3 7 0.001278128 -0.001352823 0.000799438 4 1 -0.000455993 0.001120353 -0.000218006 5 1 -0.000077822 0.000013880 -0.000392059 6 1 0.000255788 -0.000013954 -0.000306862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504661 RMS 0.000800902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001384186 RMS 0.000542773 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 339 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45304 R2 0.00023 0.25650 R3 0.00087 -0.00667 0.43933 R4 0.00751 0.00023 0.00087 0.45303 R5 0.00087 -0.00667 -0.00620 0.00087 0.43932 A1 -0.00673 0.04303 -0.00140 -0.00674 -0.00140 A2 0.00462 -0.02267 0.01280 0.00462 0.01280 A3 0.00883 0.05840 0.00791 0.00884 0.00791 A4 -0.00673 0.04304 -0.00140 -0.00673 -0.00140 A5 0.00883 0.05840 0.00791 0.00884 0.00791 A6 0.00462 -0.02266 0.01280 0.00462 0.01281 D1 -0.01001 -0.03446 0.00207 -0.01001 0.00207 D2 0.00027 -0.00126 0.00155 0.00027 0.00154 D3 0.00027 -0.00126 0.00155 0.00027 0.00155 D4 0.01055 0.03193 0.00102 0.01055 0.00102 A1 A2 A3 A4 A5 A1 0.16436 A2 -0.01801 0.12619 A3 -0.01544 -0.04005 0.16794 A4 0.00436 -0.01802 -0.01544 0.16436 A5 -0.01544 -0.04006 0.00795 -0.01544 0.16795 A6 -0.01800 -0.03381 -0.04006 -0.01801 -0.04006 D1 0.00673 -0.01158 -0.00697 0.00673 -0.00697 D2 0.00364 -0.00432 0.00261 0.00364 0.00261 D3 0.00365 -0.00432 0.00260 0.00365 0.00260 D4 0.00056 0.00294 0.01218 0.00056 0.01218 A6 D1 D2 D3 D4 A6 0.12619 D1 -0.01158 0.01747 D2 -0.00432 0.00020 0.00350 D3 -0.00432 0.00020 0.00120 0.00350 D4 0.00294 -0.01477 0.00220 0.00220 0.02146 ITU= 0 Eigenvalues --- 0.01935 0.05234 0.12461 0.16000 0.16000 Eigenvalues --- 0.19853 0.34184 0.43474 0.44553 0.44553 Eigenvalues --- 0.463281000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.86962678D-06 EMin= 1.93479282D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00394656 RMS(Int)= 0.00001591 Iteration 2 RMS(Cart)= 0.00001332 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92120 0.00017 0.00000 -0.00007 -0.00007 1.92113 R2 2.71838 0.00085 0.00000 0.00102 0.00102 2.71940 R3 1.91582 0.00023 0.00000 0.00016 0.00016 1.91599 R4 1.92120 0.00017 0.00000 -0.00007 -0.00007 1.92113 R5 1.91582 0.00023 0.00000 0.00016 0.00016 1.91599 A1 1.95149 0.00032 0.00000 0.00157 0.00156 1.95305 A2 1.87268 0.00047 0.00000 0.00404 0.00403 1.87671 A3 1.87134 0.00039 0.00000 0.00185 0.00184 1.87318 A4 1.95148 0.00032 0.00000 0.00157 0.00156 1.95305 A5 1.87133 0.00039 0.00000 0.00185 0.00184 1.87317 A6 1.87268 0.00047 0.00000 0.00404 0.00403 1.87670 D1 -0.38397 -0.00138 0.00000 0.00000 0.00000 -0.38397 D2 1.66404 -0.00040 0.00000 0.00689 0.00690 1.67093 D3 1.66405 -0.00040 0.00000 0.00689 0.00690 1.67094 D4 -2.57113 0.00059 0.00000 0.01379 0.01379 -2.55734 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.007433 0.001800 NO RMS Displacement 0.003945 0.001200 NO Predicted change in Energy=-4.921272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.246087 -0.691726 1.453709 2 7 0 0.218520 -0.350007 0.616521 3 7 0 1.436988 0.350010 0.926623 4 1 0 1.444862 0.691724 1.884060 5 1 0 -0.405334 0.312952 0.170116 6 1 0 2.198339 -0.312952 0.832758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016620 0.000000 3 N 2.048359 1.439045 0.000000 4 H 2.226756 2.048359 1.016621 0.000000 5 H 1.637788 1.013896 1.991940 2.550352 0.000000 6 H 2.550347 1.991938 1.013896 1.637785 2.758616 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.5047396 24.2591419 24.0675898 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4396651166 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.11D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000712 0.000915 0.002800 Rot= 1.000000 -0.000060 0.000000 0.000236 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912725370 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000509535 -0.000853590 -0.000065723 2 7 -0.000752550 0.001297464 0.000001541 3 7 0.000660273 -0.001297481 0.000361195 4 1 -0.000416282 0.000853665 -0.000301246 5 1 0.000000486 0.000002809 0.000002221 6 1 -0.000001462 -0.000002866 0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297481 RMS 0.000600231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001050450 RMS 0.000352292 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 339 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.87D-06 DEPred=-4.92D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4548D-02 Trust test= 9.90D-01 RLast= 1.82D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45302 R2 0.00010 0.25574 R3 0.00084 -0.00687 0.43927 R4 0.00749 0.00011 0.00083 0.45301 R5 0.00083 -0.00688 -0.00626 0.00083 0.43927 A1 -0.00670 0.04316 -0.00136 -0.00670 -0.00137 A2 0.00461 -0.02270 0.01279 0.00462 0.01279 A3 0.00886 0.05854 0.00794 0.00887 0.00794 A4 -0.00670 0.04316 -0.00136 -0.00670 -0.00136 A5 0.00887 0.05853 0.00794 0.00887 0.00794 A6 0.00462 -0.02269 0.01279 0.00462 0.01280 D1 -0.00999 -0.03434 0.00211 -0.00999 0.00211 D2 0.00028 -0.00124 0.00155 0.00028 0.00155 D3 0.00028 -0.00124 0.00155 0.00028 0.00155 D4 0.01055 0.03186 0.00100 0.01055 0.00100 A1 A2 A3 A4 A5 A1 0.16444 A2 -0.01798 0.12620 A3 -0.01534 -0.04001 0.16806 A4 0.00444 -0.01798 -0.01534 0.16444 A5 -0.01535 -0.04001 0.00807 -0.01535 0.16807 A6 -0.01797 -0.03380 -0.04001 -0.01797 -0.04002 D1 0.00665 -0.01159 -0.00706 0.00665 -0.00706 D2 0.00366 -0.00431 0.00263 0.00366 0.00263 D3 0.00367 -0.00431 0.00263 0.00367 0.00263 D4 0.00068 0.00297 0.01232 0.00068 0.01232 A6 D1 D2 D3 D4 A6 0.12619 D1 -0.01159 0.01748 D2 -0.00431 0.00018 0.00350 D3 -0.00431 0.00018 0.00120 0.00350 D4 0.00298 -0.01483 0.00223 0.00223 0.02158 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01956 0.05190 0.12433 0.16000 0.16000 Eigenvalues --- 0.19846 0.34164 0.43469 0.44553 0.44553 Eigenvalues --- 0.463231000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.95644821D-02 Quartic linear search produced a step of -0.00876. Iteration 1 RMS(Cart)= 0.00005952 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92113 -0.00000 0.00000 0.00001 0.00001 1.92114 R2 2.71940 0.00000 -0.00001 0.00007 0.00006 2.71947 R3 1.91599 0.00000 -0.00000 0.00001 0.00001 1.91599 R4 1.92113 -0.00000 0.00000 0.00001 0.00001 1.92114 R5 1.91599 0.00000 -0.00000 0.00001 0.00001 1.91599 A1 1.95305 0.00015 -0.00001 -0.00003 -0.00005 1.95300 A2 1.87671 0.00034 -0.00004 -0.00000 -0.00004 1.87667 A3 1.87318 0.00017 -0.00002 -0.00004 -0.00005 1.87313 A4 1.95305 0.00015 -0.00001 -0.00003 -0.00005 1.95300 A5 1.87317 0.00017 -0.00002 -0.00004 -0.00005 1.87312 A6 1.87670 0.00034 -0.00004 0.00000 -0.00004 1.87667 D1 -0.38397 -0.00105 -0.00000 0.00000 0.00000 -0.38397 D2 1.67093 -0.00045 -0.00006 -0.00004 -0.00010 1.67083 D3 1.67094 -0.00045 -0.00006 -0.00004 -0.00010 1.67084 D4 -2.55734 0.00016 -0.00012 -0.00008 -0.00021 -2.55754 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-5.376651D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0166 -DE/DX = 0.0 ! ! R2 R(2,3) 1.439 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0139 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0166 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0139 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.9016 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 107.5275 -DE/DX = 0.0003 ! ! A3 A(3,2,5) 107.3252 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 111.9015 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 107.325 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 107.5272 -DE/DX = 0.0003 ! ! D1 D(1,2,3,4) -22.0001 -DE/DX = -0.0011 ! ! D2 D(1,2,3,6) 95.7374 -DE/DX = -0.0004 ! ! D3 D(5,2,3,4) 95.7379 -DE/DX = -0.0004 ! ! D4 D(5,2,3,6) -146.5245 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00262581 RMS(Int)= 0.00287847 Iteration 2 RMS(Cart)= 0.00001549 RMS(Int)= 0.00287844 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00287844 Iteration 1 RMS(Cart)= 0.00106932 RMS(Int)= 0.00117624 Iteration 2 RMS(Cart)= 0.00043679 RMS(Int)= 0.00131079 Iteration 3 RMS(Cart)= 0.00017867 RMS(Int)= 0.00143104 Iteration 4 RMS(Cart)= 0.00007313 RMS(Int)= 0.00148833 Iteration 5 RMS(Cart)= 0.00002994 RMS(Int)= 0.00151295 Iteration 6 RMS(Cart)= 0.00001226 RMS(Int)= 0.00152321 Iteration 7 RMS(Cart)= 0.00000502 RMS(Int)= 0.00152744 Iteration 8 RMS(Cart)= 0.00000205 RMS(Int)= 0.00152918 Iteration 9 RMS(Cart)= 0.00000084 RMS(Int)= 0.00152989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.245837 -0.686505 1.455133 2 7 0 0.219930 -0.352096 0.615634 3 7 0 1.436174 0.352098 0.925170 4 1 0 1.443962 0.686503 1.885191 5 1 0 -0.404529 0.310956 0.170206 6 1 0 2.197590 -0.310957 0.832452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016625 0.000000 3 N 2.046636 1.439080 0.000000 4 H 2.219352 2.046635 1.016626 0.000000 5 H 1.634365 1.013900 1.989937 2.549339 0.000000 6 H 2.549334 1.989935 1.013900 1.634363 2.756151 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.3486770 24.2856528 24.0805421 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4484352562 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.06D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000377 -0.002854 -0.001473 Rot= 1.000000 0.000188 0.000000 -0.000737 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912687217 A.U. after 8 cycles NFock= 8 Conv=0.92D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000579057 -0.001242558 0.000030800 2 7 -0.001618604 0.001541564 0.000081534 3 7 0.001382759 -0.001541553 0.000845568 4 1 -0.000523516 0.001242604 -0.000249785 5 1 -0.000075312 0.000010494 -0.000396304 6 1 0.000255617 -0.000010550 -0.000311813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618604 RMS 0.000884829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001534159 RMS 0.000587166 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 340 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45302 R2 0.00010 0.25574 R3 0.00084 -0.00687 0.43927 R4 0.00749 0.00011 0.00083 0.45301 R5 0.00083 -0.00688 -0.00626 0.00083 0.43927 A1 -0.00670 0.04316 -0.00136 -0.00670 -0.00137 A2 0.00461 -0.02270 0.01279 0.00462 0.01279 A3 0.00886 0.05854 0.00794 0.00887 0.00794 A4 -0.00670 0.04316 -0.00136 -0.00670 -0.00136 A5 0.00887 0.05853 0.00794 0.00887 0.00794 A6 0.00462 -0.02269 0.01279 0.00462 0.01280 D1 -0.00999 -0.03434 0.00211 -0.00999 0.00211 D2 0.00028 -0.00124 0.00155 0.00028 0.00155 D3 0.00028 -0.00124 0.00155 0.00028 0.00155 D4 0.01055 0.03186 0.00100 0.01055 0.00100 A1 A2 A3 A4 A5 A1 0.16444 A2 -0.01798 0.12620 A3 -0.01534 -0.04001 0.16806 A4 0.00444 -0.01798 -0.01534 0.16444 A5 -0.01535 -0.04001 0.00807 -0.01535 0.16807 A6 -0.01797 -0.03380 -0.04001 -0.01797 -0.04002 D1 0.00665 -0.01159 -0.00706 0.00665 -0.00706 D2 0.00366 -0.00431 0.00263 0.00366 0.00263 D3 0.00367 -0.00431 0.00263 0.00367 0.00263 D4 0.00068 0.00297 0.01232 0.00068 0.01232 A6 D1 D2 D3 D4 A6 0.12619 D1 -0.01159 0.01748 D2 -0.00431 0.00018 0.00350 D3 -0.00431 0.00018 0.00120 0.00350 D4 0.00298 -0.01483 0.00223 0.00223 0.02158 ITU= 0 Eigenvalues --- 0.01960 0.05259 0.12414 0.16000 0.16000 Eigenvalues --- 0.19851 0.34170 0.43468 0.44553 0.44553 Eigenvalues --- 0.463231000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.99882674D-06 EMin= 1.95997022D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00394685 RMS(Int)= 0.00001592 Iteration 2 RMS(Cart)= 0.00001332 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92114 0.00017 0.00000 -0.00007 -0.00007 1.92108 R2 2.71947 0.00085 0.00000 0.00104 0.00104 2.72051 R3 1.91599 0.00023 0.00000 0.00016 0.00016 1.91616 R4 1.92114 0.00017 0.00000 -0.00007 -0.00007 1.92108 R5 1.91599 0.00023 0.00000 0.00016 0.00016 1.91615 A1 1.95040 0.00034 0.00000 0.00155 0.00154 1.95194 A2 1.87101 0.00052 0.00000 0.00407 0.00406 1.87507 A3 1.87027 0.00042 0.00000 0.00185 0.00184 1.87211 A4 1.95040 0.00034 0.00000 0.00155 0.00154 1.95194 A5 1.87027 0.00042 0.00000 0.00185 0.00184 1.87211 A6 1.87100 0.00052 0.00000 0.00407 0.00406 1.87506 D1 -0.36652 -0.00153 0.00000 0.00000 0.00000 -0.36652 D2 1.67821 -0.00046 0.00000 0.00690 0.00690 1.68511 D3 1.67822 -0.00046 0.00000 0.00690 0.00690 1.68512 D4 -2.56024 0.00062 0.00000 0.01380 0.01381 -2.54643 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.007425 0.001800 NO RMS Displacement 0.003946 0.001200 NO Predicted change in Energy=-4.983989D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.248478 -0.686302 1.456200 2 7 0 0.218763 -0.351551 0.617699 3 7 0 1.436211 0.351553 0.927542 4 1 0 1.445771 0.686300 1.887391 5 1 0 -0.403855 0.309305 0.166276 6 1 0 2.198876 -0.309306 0.828678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016590 0.000000 3 N 2.048121 1.439631 0.000000 4 H 2.222710 2.048121 1.016591 0.000000 5 H 1.636850 1.013986 1.991772 2.554501 0.000000 6 H 2.554496 1.991769 1.013985 1.636847 2.756023 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.4533007 24.2643453 24.0430534 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4329446384 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.09D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000711 0.000934 0.002795 Rot= 1.000000 -0.000061 0.000000 0.000241 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912692152 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000581366 -0.000973686 -0.000064808 2 7 -0.000859156 0.001478962 -0.000008252 3 7 0.000758587 -0.001478971 0.000403561 4 1 -0.000479810 0.000973736 -0.000334762 5 1 0.000000528 0.000002916 0.000002259 6 1 -0.000001516 -0.000002957 0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001478971 RMS 0.000684428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001196784 RMS 0.000401632 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 340 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.94D-06 DEPred=-4.98D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4641D-02 Trust test= 9.90D-01 RLast= 1.82D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45300 R2 -0.00002 0.25499 R3 0.00080 -0.00707 0.43922 R4 0.00747 -0.00002 0.00080 0.45300 R5 0.00080 -0.00708 -0.00631 0.00080 0.43921 A1 -0.00667 0.04329 -0.00133 -0.00667 -0.00133 A2 0.00461 -0.02273 0.01278 0.00461 0.01278 A3 0.00890 0.05866 0.00798 0.00890 0.00798 A4 -0.00667 0.04329 -0.00133 -0.00667 -0.00133 A5 0.00890 0.05866 0.00797 0.00890 0.00798 A6 0.00461 -0.02273 0.01279 0.00462 0.01279 D1 -0.00998 -0.03422 0.00214 -0.00998 0.00214 D2 0.00028 -0.00122 0.00156 0.00028 0.00156 D3 0.00028 -0.00122 0.00156 0.00028 0.00156 D4 0.01055 0.03178 0.00098 0.01054 0.00097 A1 A2 A3 A4 A5 A1 0.16452 A2 -0.01794 0.12621 A3 -0.01524 -0.03997 0.16818 A4 0.00452 -0.01794 -0.01524 0.16452 A5 -0.01525 -0.03997 0.00818 -0.01525 0.16819 A6 -0.01793 -0.03379 -0.03997 -0.01794 -0.03998 D1 0.00656 -0.01160 -0.00716 0.00656 -0.00716 D2 0.00368 -0.00430 0.00266 0.00368 0.00266 D3 0.00369 -0.00430 0.00265 0.00369 0.00265 D4 0.00081 0.00300 0.01247 0.00080 0.01247 A6 D1 D2 D3 D4 A6 0.12620 D1 -0.01161 0.01750 D2 -0.00430 0.00016 0.00351 D3 -0.00430 0.00016 0.00121 0.00351 D4 0.00301 -0.01488 0.00225 0.00225 0.02169 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01982 0.05214 0.12386 0.16000 0.16000 Eigenvalues --- 0.19844 0.34151 0.43462 0.44553 0.44553 Eigenvalues --- 0.463171000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.98154307D-02 Quartic linear search produced a step of -0.00874. Iteration 1 RMS(Cart)= 0.00005997 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92108 -0.00000 0.00000 0.00001 0.00001 1.92108 R2 2.72051 0.00000 -0.00001 0.00008 0.00007 2.72058 R3 1.91616 0.00000 -0.00000 0.00001 0.00001 1.91616 R4 1.92108 -0.00000 0.00000 0.00001 0.00001 1.92108 R5 1.91615 0.00000 -0.00000 0.00001 0.00001 1.91616 A1 1.95194 0.00018 -0.00001 -0.00004 -0.00005 1.95189 A2 1.87507 0.00039 -0.00004 0.00000 -0.00003 1.87503 A3 1.87211 0.00019 -0.00002 -0.00004 -0.00005 1.87206 A4 1.95194 0.00018 -0.00001 -0.00004 -0.00005 1.95189 A5 1.87211 0.00019 -0.00002 -0.00004 -0.00005 1.87205 A6 1.87506 0.00039 -0.00004 0.00000 -0.00003 1.87503 D1 -0.36652 -0.00120 -0.00000 0.00000 0.00000 -0.36652 D2 1.68511 -0.00051 -0.00006 -0.00004 -0.00010 1.68501 D3 1.68512 -0.00051 -0.00006 -0.00004 -0.00010 1.68502 D4 -2.54643 0.00018 -0.00012 -0.00009 -0.00021 -2.54664 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000096 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-7.117351D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0166 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4396 -DE/DX = 0.0 ! ! R3 R(2,5) 1.014 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0166 -DE/DX = 0.0 ! ! R5 R(3,6) 1.014 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.838 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 107.4334 -DE/DX = 0.0004 ! ! A3 A(3,2,5) 107.2641 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 111.8379 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 107.2639 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 107.4332 -DE/DX = 0.0004 ! ! D1 D(1,2,3,4) -21.0001 -DE/DX = -0.0012 ! ! D2 D(1,2,3,6) 96.5498 -DE/DX = -0.0005 ! ! D3 D(5,2,3,4) 96.5503 -DE/DX = -0.0005 ! ! D4 D(5,2,3,6) -145.8998 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00261836 RMS(Int)= 0.00288121 Iteration 2 RMS(Cart)= 0.00001551 RMS(Int)= 0.00288119 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00288119 Iteration 1 RMS(Cart)= 0.00106832 RMS(Int)= 0.00117960 Iteration 2 RMS(Cart)= 0.00043721 RMS(Int)= 0.00131460 Iteration 3 RMS(Cart)= 0.00017918 RMS(Int)= 0.00143551 Iteration 4 RMS(Cart)= 0.00007347 RMS(Int)= 0.00149323 Iteration 5 RMS(Cart)= 0.00003013 RMS(Int)= 0.00151809 Iteration 6 RMS(Cart)= 0.00001236 RMS(Int)= 0.00152847 Iteration 7 RMS(Cart)= 0.00000507 RMS(Int)= 0.00153276 Iteration 8 RMS(Cart)= 0.00000208 RMS(Int)= 0.00153452 Iteration 9 RMS(Cart)= 0.00000085 RMS(Int)= 0.00153525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.248254 -0.681084 1.457572 2 7 0 0.220176 -0.353649 0.616843 3 7 0 1.435379 0.353652 0.926114 4 1 0 1.444919 0.681082 1.888489 5 1 0 -0.403053 0.307293 0.166381 6 1 0 2.198122 -0.307293 0.828386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016596 0.000000 3 N 2.046399 1.439667 0.000000 4 H 2.215405 2.046398 1.016596 0.000000 5 H 1.633409 1.013990 1.989768 2.553502 0.000000 6 H 2.553498 1.989765 1.013989 1.633407 2.753557 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.2987253 24.2905458 24.0561753 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4417022181 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.04D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000368 -0.002874 -0.001438 Rot= 1.000000 0.000189 0.000000 -0.000743 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912649659 A.U. after 8 cycles NFock= 8 Conv=0.91D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000650933 -0.001360258 0.000038089 2 7 -0.001728559 0.001723015 0.000069440 3 7 0.001485118 -0.001722999 0.000887524 4 1 -0.000590138 0.001360278 -0.000277735 5 1 -0.000072741 0.000007081 -0.000400536 6 1 0.000255386 -0.000007118 -0.000316781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728559 RMS 0.000966268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001678262 RMS 0.000630782 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 341 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45300 R2 -0.00002 0.25499 R3 0.00080 -0.00707 0.43922 R4 0.00747 -0.00002 0.00080 0.45300 R5 0.00080 -0.00708 -0.00631 0.00080 0.43921 A1 -0.00667 0.04329 -0.00133 -0.00667 -0.00133 A2 0.00461 -0.02273 0.01278 0.00461 0.01278 A3 0.00890 0.05866 0.00798 0.00890 0.00798 A4 -0.00667 0.04329 -0.00133 -0.00667 -0.00133 A5 0.00890 0.05866 0.00797 0.00890 0.00798 A6 0.00461 -0.02273 0.01279 0.00462 0.01279 D1 -0.00998 -0.03422 0.00214 -0.00998 0.00214 D2 0.00028 -0.00122 0.00156 0.00028 0.00156 D3 0.00028 -0.00122 0.00156 0.00028 0.00156 D4 0.01055 0.03178 0.00098 0.01054 0.00097 A1 A2 A3 A4 A5 A1 0.16452 A2 -0.01794 0.12621 A3 -0.01524 -0.03997 0.16818 A4 0.00452 -0.01794 -0.01524 0.16452 A5 -0.01525 -0.03997 0.00818 -0.01525 0.16819 A6 -0.01793 -0.03379 -0.03997 -0.01794 -0.03998 D1 0.00656 -0.01160 -0.00716 0.00656 -0.00716 D2 0.00368 -0.00430 0.00266 0.00368 0.00266 D3 0.00369 -0.00430 0.00265 0.00369 0.00265 D4 0.00081 0.00300 0.01247 0.00080 0.01247 A6 D1 D2 D3 D4 A6 0.12620 D1 -0.01161 0.01750 D2 -0.00430 0.00016 0.00351 D3 -0.00430 0.00016 0.00121 0.00351 D4 0.00301 -0.01488 0.00225 0.00225 0.02169 ITU= 0 Eigenvalues --- 0.01985 0.05283 0.12368 0.16000 0.16000 Eigenvalues --- 0.19848 0.34158 0.43461 0.44553 0.44553 Eigenvalues --- 0.463171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01289499D-05 EMin= 1.98515570D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00394748 RMS(Int)= 0.00001594 Iteration 2 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Iteration 1 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92109 0.00017 0.00000 -0.00007 -0.00007 1.92102 R2 2.72058 0.00085 0.00000 0.00106 0.00106 2.72163 R3 1.91616 0.00023 0.00000 0.00016 0.00016 1.91632 R4 1.92109 0.00017 0.00000 -0.00007 -0.00007 1.92102 R5 1.91616 0.00023 0.00000 0.00016 0.00016 1.91632 A1 1.94929 0.00036 0.00000 0.00152 0.00152 1.95081 A2 1.86934 0.00058 0.00000 0.00411 0.00410 1.87344 A3 1.86920 0.00044 0.00000 0.00185 0.00184 1.87105 A4 1.94929 0.00036 0.00000 0.00152 0.00152 1.95081 A5 1.86920 0.00044 0.00000 0.00185 0.00184 1.87104 A6 1.86934 0.00058 0.00000 0.00411 0.00410 1.87343 D1 -0.34907 -0.00168 0.00000 0.00000 0.00000 -0.34907 D2 1.69239 -0.00052 0.00000 0.00691 0.00691 1.69931 D3 1.69240 -0.00052 0.00000 0.00691 0.00691 1.69932 D4 -2.54932 0.00064 0.00000 0.01382 0.01383 -2.53549 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.007418 0.001800 NO RMS Displacement 0.003946 0.001200 NO Predicted change in Energy=-5.047242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.250885 -0.680863 1.458647 2 7 0 0.218999 -0.353095 0.618902 3 7 0 1.435430 0.353098 0.928485 4 1 0 1.446715 0.680860 1.890691 5 1 0 -0.402357 0.305631 0.162455 6 1 0 2.199387 -0.305631 0.824606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016560 0.000000 3 N 2.047877 1.440227 0.000000 4 H 2.218738 2.047877 1.016560 0.000000 5 H 1.635918 1.014074 1.991611 2.558645 0.000000 6 H 2.558641 1.991609 1.014074 1.635915 2.753391 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.4012542 24.2692180 24.0184635 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4261033910 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.08D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000710 0.000952 0.002790 Rot= 1.000000 -0.000063 0.000000 0.000246 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912654659 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000650550 -0.001089189 -0.000061122 2 7 -0.000961914 0.001653034 -0.000020508 3 7 0.000854700 -0.001653034 0.000441925 4 1 -0.000542340 0.001089212 -0.000364577 5 1 0.000000568 0.000003020 0.000002292 6 1 -0.000001564 -0.000003043 0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653034 RMS 0.000765336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001337214 RMS 0.000449055 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 341 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.00D-06 DEPred=-5.05D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4740D-02 Trust test= 9.90D-01 RLast= 1.82D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45298 R2 -0.00015 0.25425 R3 0.00077 -0.00727 0.43917 R4 0.00745 -0.00014 0.00077 0.45297 R5 0.00077 -0.00728 -0.00636 0.00077 0.43916 A1 -0.00664 0.04342 -0.00130 -0.00664 -0.00130 A2 0.00461 -0.02276 0.01277 0.00461 0.01278 A3 0.00893 0.05879 0.00801 0.00893 0.00801 A4 -0.00664 0.04343 -0.00129 -0.00664 -0.00129 A5 0.00893 0.05878 0.00801 0.00893 0.00801 A6 0.00461 -0.02276 0.01278 0.00461 0.01278 D1 -0.00996 -0.03409 0.00217 -0.00996 0.00217 D2 0.00029 -0.00120 0.00156 0.00029 0.00156 D3 0.00029 -0.00120 0.00156 0.00029 0.00156 D4 0.01054 0.03170 0.00096 0.01054 0.00095 A1 A2 A3 A4 A5 A1 0.16460 A2 -0.01790 0.12622 A3 -0.01515 -0.03992 0.16830 A4 0.00460 -0.01791 -0.01515 0.16460 A5 -0.01515 -0.03993 0.00830 -0.01515 0.16831 A6 -0.01789 -0.03379 -0.03993 -0.01790 -0.03994 D1 0.00648 -0.01162 -0.00725 0.00648 -0.00725 D2 0.00370 -0.00429 0.00268 0.00370 0.00268 D3 0.00371 -0.00429 0.00268 0.00371 0.00268 D4 0.00093 0.00304 0.01261 0.00093 0.01261 A6 D1 D2 D3 D4 A6 0.12621 D1 -0.01162 0.01753 D2 -0.00429 0.00014 0.00351 D3 -0.00429 0.00014 0.00121 0.00351 D4 0.00304 -0.01494 0.00228 0.00228 0.02181 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02007 0.05239 0.12339 0.16000 0.16000 Eigenvalues --- 0.19841 0.34139 0.43456 0.44553 0.44553 Eigenvalues --- 0.463121000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.00663802D-02 Quartic linear search produced a step of -0.00871. Iteration 1 RMS(Cart)= 0.00006036 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92102 0.00000 0.00000 0.00001 0.00001 1.92103 R2 2.72163 0.00000 -0.00001 0.00008 0.00007 2.72170 R3 1.91632 0.00000 -0.00000 0.00001 0.00001 1.91633 R4 1.92102 0.00000 0.00000 0.00001 0.00001 1.92103 R5 1.91632 0.00000 -0.00000 0.00001 0.00001 1.91633 A1 1.95081 0.00020 -0.00001 -0.00004 -0.00005 1.95076 A2 1.87344 0.00044 -0.00004 0.00000 -0.00003 1.87340 A3 1.87105 0.00021 -0.00002 -0.00004 -0.00006 1.87099 A4 1.95081 0.00020 -0.00001 -0.00004 -0.00005 1.95076 A5 1.87104 0.00021 -0.00002 -0.00004 -0.00006 1.87099 A6 1.87343 0.00044 -0.00004 0.00000 -0.00003 1.87340 D1 -0.34907 -0.00134 -0.00000 0.00000 0.00000 -0.34907 D2 1.69931 -0.00057 -0.00006 -0.00004 -0.00010 1.69921 D3 1.69932 -0.00057 -0.00006 -0.00004 -0.00010 1.69921 D4 -2.53549 0.00020 -0.00012 -0.00009 -0.00021 -2.53570 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000096 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-8.809453D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0166 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4402 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0141 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0166 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0141 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7732 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 107.3401 -DE/DX = 0.0004 ! ! A3 A(3,2,5) 107.2031 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 111.7732 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 107.203 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 107.3399 -DE/DX = 0.0004 ! ! D1 D(1,2,3,4) -20.0001 -DE/DX = -0.0013 ! ! D2 D(1,2,3,6) 97.3632 -DE/DX = -0.0006 ! ! D3 D(5,2,3,4) 97.3636 -DE/DX = -0.0006 ! ! D4 D(5,2,3,6) -145.2731 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00261096 RMS(Int)= 0.00288395 Iteration 2 RMS(Cart)= 0.00001553 RMS(Int)= 0.00288393 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00288393 Iteration 1 RMS(Cart)= 0.00106733 RMS(Int)= 0.00118295 Iteration 2 RMS(Cart)= 0.00043763 RMS(Int)= 0.00131841 Iteration 3 RMS(Cart)= 0.00017969 RMS(Int)= 0.00143998 Iteration 4 RMS(Cart)= 0.00007382 RMS(Int)= 0.00149814 Iteration 5 RMS(Cart)= 0.00003033 RMS(Int)= 0.00152323 Iteration 6 RMS(Cart)= 0.00001247 RMS(Int)= 0.00153373 Iteration 7 RMS(Cart)= 0.00000512 RMS(Int)= 0.00153808 Iteration 8 RMS(Cart)= 0.00000211 RMS(Int)= 0.00153987 Iteration 9 RMS(Cart)= 0.00000087 RMS(Int)= 0.00154061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.250688 -0.675649 1.459968 2 7 0 0.220415 -0.355203 0.618076 3 7 0 1.434580 0.355205 0.927083 4 1 0 1.445910 0.675646 1.891757 5 1 0 -0.401557 0.303601 0.162574 6 1 0 2.198628 -0.303602 0.824328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016566 0.000000 3 N 2.046156 1.440264 0.000000 4 H 2.211534 2.046155 1.016566 0.000000 5 H 1.632459 1.014078 1.989607 2.557660 0.000000 6 H 2.557656 1.989605 1.014078 1.632457 2.750923 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.2481812 24.2951044 24.0317564 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4348484364 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.02D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000359 -0.002893 -0.001403 Rot= 1.000000 0.000190 0.000000 -0.000748 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912607990 A.U. after 8 cycles NFock= 8 Conv=0.90D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000720125 -0.001473279 0.000048163 2 7 -0.001834413 0.001897039 0.000054918 3 7 0.001585034 -0.001897021 0.000925382 4 1 -0.000655732 0.001473275 -0.000301947 5 1 -0.000070108 0.000003643 -0.000404751 6 1 0.000255093 -0.000003657 -0.000321765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001897039 RMS 0.001044954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001816436 RMS 0.000673334 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 342 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45298 R2 -0.00015 0.25425 R3 0.00077 -0.00727 0.43917 R4 0.00745 -0.00014 0.00077 0.45297 R5 0.00077 -0.00728 -0.00636 0.00077 0.43916 A1 -0.00664 0.04342 -0.00130 -0.00664 -0.00130 A2 0.00461 -0.02276 0.01277 0.00461 0.01278 A3 0.00893 0.05879 0.00801 0.00893 0.00801 A4 -0.00664 0.04343 -0.00129 -0.00664 -0.00129 A5 0.00893 0.05878 0.00801 0.00893 0.00801 A6 0.00461 -0.02276 0.01278 0.00461 0.01278 D1 -0.00996 -0.03409 0.00217 -0.00996 0.00217 D2 0.00029 -0.00120 0.00156 0.00029 0.00156 D3 0.00029 -0.00120 0.00156 0.00029 0.00156 D4 0.01054 0.03170 0.00096 0.01054 0.00095 A1 A2 A3 A4 A5 A1 0.16460 A2 -0.01790 0.12622 A3 -0.01515 -0.03992 0.16830 A4 0.00460 -0.01791 -0.01515 0.16460 A5 -0.01515 -0.03993 0.00830 -0.01515 0.16831 A6 -0.01789 -0.03379 -0.03993 -0.01790 -0.03994 D1 0.00648 -0.01162 -0.00725 0.00648 -0.00725 D2 0.00370 -0.00429 0.00268 0.00370 0.00268 D3 0.00371 -0.00429 0.00268 0.00371 0.00268 D4 0.00093 0.00304 0.01261 0.00093 0.01261 A6 D1 D2 D3 D4 A6 0.12621 D1 -0.01162 0.01753 D2 -0.00429 0.00014 0.00351 D3 -0.00429 0.00014 0.00121 0.00351 D4 0.00304 -0.01494 0.00228 0.00228 0.02181 ITU= 0 Eigenvalues --- 0.02010 0.05308 0.12320 0.16000 0.16000 Eigenvalues --- 0.19846 0.34145 0.43454 0.44553 0.44553 Eigenvalues --- 0.463121000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02599396D-05 EMin= 2.01034073D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00394846 RMS(Int)= 0.00001595 Iteration 2 RMS(Cart)= 0.00001334 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000435 Iteration 1 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92103 0.00017 0.00000 -0.00007 -0.00007 1.92096 R2 2.72170 0.00085 0.00000 0.00108 0.00108 2.72278 R3 1.91633 0.00023 0.00000 0.00016 0.00016 1.91649 R4 1.92103 0.00017 0.00000 -0.00007 -0.00007 1.92096 R5 1.91633 0.00023 0.00000 0.00016 0.00016 1.91649 A1 1.94816 0.00038 0.00000 0.00150 0.00149 1.94966 A2 1.86769 0.00063 0.00000 0.00415 0.00414 1.87182 A3 1.86814 0.00047 0.00000 0.00185 0.00185 1.86999 A4 1.94816 0.00038 0.00000 0.00150 0.00149 1.94966 A5 1.86814 0.00047 0.00000 0.00185 0.00185 1.86998 A6 1.86768 0.00063 0.00000 0.00415 0.00414 1.87182 D1 -0.33161 -0.00182 0.00000 0.00000 0.00000 -0.33161 D2 1.70660 -0.00058 0.00000 0.00692 0.00692 1.71352 D3 1.70661 -0.00058 0.00000 0.00692 0.00692 1.71353 D4 -2.53836 0.00066 0.00000 0.01384 0.01384 -2.52452 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.007411 0.001800 NO RMS Displacement 0.003947 0.001200 NO Predicted change in Energy=-5.111002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.253307 -0.675409 1.461052 2 7 0 0.219227 -0.354640 0.620128 3 7 0 1.434643 0.354642 0.929453 4 1 0 1.447693 0.675407 1.893960 5 1 0 -0.400840 0.301929 0.158652 6 1 0 2.199873 -0.301929 0.820540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016530 0.000000 3 N 2.047627 1.440833 0.000000 4 H 2.214839 2.047626 1.016530 0.000000 5 H 1.634992 1.014162 1.991460 2.562783 0.000000 6 H 2.562779 1.991458 1.014162 1.634990 2.750718 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.3485829 24.2737689 23.9938312 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4191466929 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.05D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000709 0.000971 0.002786 Rot= 1.000000 -0.000064 0.000000 0.000251 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912613053 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000717024 -0.001200002 -0.000054804 2 7 -0.001060721 0.001819548 -0.000035075 3 7 0.000948447 -0.001819539 0.000476372 4 1 -0.000603747 0.001199997 -0.000390784 5 1 0.000000605 0.000003122 0.000002320 6 1 -0.000001608 -0.000003125 0.000001972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001819548 RMS 0.000842902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001471682 RMS 0.000494536 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 342 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.06D-06 DEPred=-5.11D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4846D-02 Trust test= 9.91D-01 RLast= 1.83D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45295 R2 -0.00028 0.25352 R3 0.00073 -0.00747 0.43912 R4 0.00743 -0.00027 0.00073 0.45295 R5 0.00073 -0.00747 -0.00641 0.00073 0.43911 A1 -0.00661 0.04356 -0.00126 -0.00661 -0.00126 A2 0.00460 -0.02280 0.01276 0.00461 0.01277 A3 0.00896 0.05891 0.00804 0.00896 0.00804 A4 -0.00661 0.04356 -0.00126 -0.00661 -0.00126 A5 0.00896 0.05890 0.00804 0.00896 0.00804 A6 0.00460 -0.02280 0.01277 0.00461 0.01277 D1 -0.00995 -0.03398 0.00220 -0.00995 0.00220 D2 0.00029 -0.00118 0.00157 0.00029 0.00157 D3 0.00029 -0.00118 0.00157 0.00029 0.00157 D4 0.01054 0.03161 0.00094 0.01053 0.00093 A1 A2 A3 A4 A5 A1 0.16467 A2 -0.01786 0.12623 A3 -0.01505 -0.03988 0.16842 A4 0.00467 -0.01787 -0.01505 0.16467 A5 -0.01506 -0.03988 0.00842 -0.01506 0.16842 A6 -0.01786 -0.03378 -0.03989 -0.01786 -0.03989 D1 0.00639 -0.01163 -0.00735 0.00639 -0.00735 D2 0.00372 -0.00428 0.00270 0.00372 0.00270 D3 0.00373 -0.00428 0.00270 0.00373 0.00270 D4 0.00106 0.00307 0.01275 0.00106 0.01275 A6 D1 D2 D3 D4 A6 0.12622 D1 -0.01163 0.01755 D2 -0.00428 0.00012 0.00352 D3 -0.00428 0.00013 0.00122 0.00352 D4 0.00307 -0.01500 0.00231 0.00231 0.02192 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02032 0.05263 0.12291 0.16000 0.16000 Eigenvalues --- 0.19839 0.34127 0.43450 0.44553 0.44553 Eigenvalues --- 0.463061000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.03172449D-02 Quartic linear search produced a step of -0.00867. Iteration 1 RMS(Cart)= 0.00006068 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92096 0.00000 0.00000 0.00001 0.00001 1.92097 R2 2.72278 0.00000 -0.00001 0.00008 0.00007 2.72285 R3 1.91649 0.00000 -0.00000 0.00001 0.00001 1.91650 R4 1.92096 0.00000 0.00000 0.00001 0.00001 1.92097 R5 1.91649 0.00000 -0.00000 0.00001 0.00001 1.91650 A1 1.94966 0.00022 -0.00001 -0.00004 -0.00005 1.94961 A2 1.87182 0.00048 -0.00004 0.00000 -0.00003 1.87179 A3 1.86999 0.00024 -0.00002 -0.00004 -0.00006 1.86993 A4 1.94966 0.00022 -0.00001 -0.00004 -0.00005 1.94961 A5 1.86998 0.00024 -0.00002 -0.00004 -0.00006 1.86993 A6 1.87182 0.00048 -0.00004 0.00000 -0.00003 1.87178 D1 -0.33161 -0.00147 -0.00000 0.00000 0.00000 -0.33161 D2 1.71352 -0.00063 -0.00006 -0.00004 -0.00010 1.71342 D3 1.71353 -0.00063 -0.00006 -0.00004 -0.00010 1.71343 D4 -2.52452 0.00022 -0.00012 -0.00009 -0.00021 -2.52472 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000096 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.045364D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0165 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4408 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0142 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0165 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0142 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7072 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 107.2475 -DE/DX = 0.0005 ! ! A3 A(3,2,5) 107.1423 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 111.7072 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 107.1421 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 107.2473 -DE/DX = 0.0005 ! ! D1 D(1,2,3,4) -19.0001 -DE/DX = -0.0015 ! ! D2 D(1,2,3,6) 98.1777 -DE/DX = -0.0006 ! ! D3 D(5,2,3,4) 98.1781 -DE/DX = -0.0006 ! ! D4 D(5,2,3,6) -144.6441 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00260364 RMS(Int)= 0.00288669 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00288666 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00288666 Iteration 1 RMS(Cart)= 0.00106635 RMS(Int)= 0.00118630 Iteration 2 RMS(Cart)= 0.00043805 RMS(Int)= 0.00132221 Iteration 3 RMS(Cart)= 0.00018020 RMS(Int)= 0.00144444 Iteration 4 RMS(Cart)= 0.00007417 RMS(Int)= 0.00150304 Iteration 5 RMS(Cart)= 0.00003053 RMS(Int)= 0.00152838 Iteration 6 RMS(Cart)= 0.00001257 RMS(Int)= 0.00153900 Iteration 7 RMS(Cart)= 0.00000518 RMS(Int)= 0.00154340 Iteration 8 RMS(Cart)= 0.00000213 RMS(Int)= 0.00154522 Iteration 9 RMS(Cart)= 0.00000088 RMS(Int)= 0.00154597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.253136 -0.670199 1.462321 2 7 0 0.220647 -0.356757 0.619333 3 7 0 1.433776 0.356759 0.928077 4 1 0 1.446936 0.670197 1.894994 5 1 0 -0.400042 0.299882 0.158786 6 1 0 2.199108 -0.299882 0.820276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016536 0.000000 3 N 2.045906 1.440870 0.000000 4 H 2.207739 2.045905 1.016536 0.000000 5 H 1.631515 1.014166 1.989455 2.561812 0.000000 6 H 2.561808 1.989453 1.014166 1.631513 2.748248 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.1970267 24.2993376 24.0072966 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4278792334 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.99D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000350 -0.002913 -0.001367 Rot= 1.000000 0.000192 0.000000 -0.000753 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912562374 A.U. after 8 cycles NFock= 8 Conv=0.89D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000786572 -0.001581529 0.000060879 2 7 -0.001936061 0.002063511 0.000038124 3 7 0.001682342 -0.002063494 0.000959228 4 1 -0.000720177 0.001581502 -0.000322520 5 1 -0.000067413 0.000000182 -0.000408949 6 1 0.000254738 -0.000000172 -0.000326762 ------------------------------------------------------------------- Cartesian Forces: Max 0.002063511 RMS 0.001120693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001948627 RMS 0.000714614 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 343 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45295 R2 -0.00028 0.25352 R3 0.00073 -0.00747 0.43912 R4 0.00743 -0.00027 0.00073 0.45295 R5 0.00073 -0.00747 -0.00641 0.00073 0.43911 A1 -0.00661 0.04356 -0.00126 -0.00661 -0.00126 A2 0.00460 -0.02280 0.01276 0.00461 0.01277 A3 0.00896 0.05891 0.00804 0.00896 0.00804 A4 -0.00661 0.04356 -0.00126 -0.00661 -0.00126 A5 0.00896 0.05890 0.00804 0.00896 0.00804 A6 0.00460 -0.02280 0.01277 0.00461 0.01277 D1 -0.00995 -0.03398 0.00220 -0.00995 0.00220 D2 0.00029 -0.00118 0.00157 0.00029 0.00157 D3 0.00029 -0.00118 0.00157 0.00029 0.00157 D4 0.01054 0.03161 0.00094 0.01053 0.00093 A1 A2 A3 A4 A5 A1 0.16467 A2 -0.01786 0.12623 A3 -0.01505 -0.03988 0.16842 A4 0.00467 -0.01787 -0.01505 0.16467 A5 -0.01506 -0.03988 0.00842 -0.01506 0.16842 A6 -0.01786 -0.03378 -0.03989 -0.01786 -0.03989 D1 0.00639 -0.01163 -0.00735 0.00639 -0.00735 D2 0.00372 -0.00428 0.00270 0.00372 0.00270 D3 0.00373 -0.00428 0.00270 0.00373 0.00270 D4 0.00106 0.00307 0.01275 0.00106 0.01275 A6 D1 D2 D3 D4 A6 0.12622 D1 -0.01163 0.01755 D2 -0.00428 0.00012 0.00352 D3 -0.00428 0.00013 0.00122 0.00352 D4 0.00307 -0.01500 0.00231 0.00231 0.02192 ITU= 0 Eigenvalues --- 0.02036 0.05332 0.12272 0.16000 0.16000 Eigenvalues --- 0.19844 0.34133 0.43448 0.44553 0.44553 Eigenvalues --- 0.463061000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03917447D-05 EMin= 2.03551666D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00394976 RMS(Int)= 0.00001598 Iteration 2 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000431 Iteration 1 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92097 0.00017 0.00000 -0.00007 -0.00007 1.92091 R2 2.72285 0.00085 0.00000 0.00109 0.00109 2.72394 R3 1.91650 0.00023 0.00000 0.00016 0.00016 1.91665 R4 1.92097 0.00017 0.00000 -0.00007 -0.00007 1.92091 R5 1.91650 0.00023 0.00000 0.00016 0.00016 1.91665 A1 1.94702 0.00040 0.00000 0.00148 0.00147 1.94849 A2 1.86605 0.00068 0.00000 0.00418 0.00417 1.87022 A3 1.86708 0.00049 0.00000 0.00185 0.00185 1.86893 A4 1.94701 0.00040 0.00000 0.00148 0.00147 1.94848 A5 1.86708 0.00049 0.00000 0.00185 0.00185 1.86892 A6 1.86604 0.00068 0.00000 0.00418 0.00417 1.87022 D1 -0.31416 -0.00195 0.00000 0.00000 0.00000 -0.31416 D2 1.72083 -0.00063 0.00000 0.00693 0.00693 1.72776 D3 1.72083 -0.00063 0.00000 0.00693 0.00693 1.72777 D4 -2.52737 0.00069 0.00000 0.01386 0.01387 -2.51350 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.007405 0.001800 NO RMS Displacement 0.003949 0.001200 NO Predicted change in Energy=-5.175243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.255744 -0.669940 1.463414 2 7 0 0.219447 -0.356184 0.621378 3 7 0 1.433851 0.356186 0.930446 4 1 0 1.448704 0.669938 1.897200 5 1 0 -0.399303 0.298198 0.154867 6 1 0 2.200333 -0.298198 0.816480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016501 0.000000 3 N 2.047370 1.441448 0.000000 4 H 2.211016 2.047369 1.016500 0.000000 5 H 1.634073 1.014249 1.991316 2.566913 0.000000 6 H 2.566910 1.991314 1.014249 1.634071 2.748004 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.2952698 24.2780073 23.9691679 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4120799414 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.03D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000707 0.000989 0.002781 Rot= 1.000000 -0.000065 0.000000 0.000256 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912567502 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000780734 -0.001306038 -0.000046000 2 7 -0.001155479 0.001978385 -0.000051799 3 7 0.001039668 -0.001978368 0.000506989 4 1 -0.000663915 0.001306003 -0.000413485 5 1 0.000000639 0.000003222 0.000002343 6 1 -0.000001647 -0.000003204 0.000001952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001978385 RMS 0.000917077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001600137 RMS 0.000538056 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 343 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.13D-06 DEPred=-5.18D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4959D-02 Trust test= 9.91D-01 RLast= 1.83D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45293 R2 -0.00040 0.25279 R3 0.00070 -0.00766 0.43907 R4 0.00741 -0.00040 0.00070 0.45293 R5 0.00070 -0.00766 -0.00646 0.00070 0.43906 A1 -0.00658 0.04369 -0.00122 -0.00658 -0.00122 A2 0.00460 -0.02284 0.01275 0.00460 0.01275 A3 0.00899 0.05903 0.00807 0.00899 0.00808 A4 -0.00658 0.04369 -0.00122 -0.00658 -0.00122 A5 0.00899 0.05902 0.00807 0.00899 0.00807 A6 0.00460 -0.02284 0.01276 0.00460 0.01276 D1 -0.00993 -0.03386 0.00223 -0.00993 0.00223 D2 0.00030 -0.00116 0.00157 0.00030 0.00157 D3 0.00030 -0.00117 0.00157 0.00030 0.00157 D4 0.01053 0.03153 0.00091 0.01053 0.00091 A1 A2 A3 A4 A5 A1 0.16475 A2 -0.01782 0.12624 A3 -0.01496 -0.03983 0.16853 A4 0.00475 -0.01783 -0.01496 0.16475 A5 -0.01496 -0.03984 0.00854 -0.01496 0.16854 A6 -0.01782 -0.03377 -0.03984 -0.01782 -0.03985 D1 0.00630 -0.01165 -0.00745 0.00630 -0.00745 D2 0.00374 -0.00428 0.00273 0.00374 0.00273 D3 0.00375 -0.00428 0.00272 0.00375 0.00272 D4 0.00118 0.00310 0.01290 0.00118 0.01290 A6 D1 D2 D3 D4 A6 0.12623 D1 -0.01165 0.01758 D2 -0.00428 0.00011 0.00352 D3 -0.00428 0.00011 0.00122 0.00352 D4 0.00310 -0.01506 0.00233 0.00233 0.02203 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02057 0.05288 0.12243 0.16000 0.16000 Eigenvalues --- 0.19838 0.34116 0.43444 0.44553 0.44553 Eigenvalues --- 0.463001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05679364D-02 Quartic linear search produced a step of -0.00862. Iteration 1 RMS(Cart)= 0.00006094 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92091 0.00000 0.00000 0.00001 0.00001 1.92091 R2 2.72394 0.00000 -0.00001 0.00008 0.00007 2.72401 R3 1.91665 0.00000 -0.00000 0.00001 0.00001 1.91666 R4 1.92091 0.00000 0.00000 0.00001 0.00001 1.92091 R5 1.91665 0.00000 -0.00000 0.00001 0.00001 1.91666 A1 1.94849 0.00023 -0.00001 -0.00004 -0.00005 1.94843 A2 1.87022 0.00053 -0.00004 0.00000 -0.00003 1.87019 A3 1.86893 0.00026 -0.00002 -0.00004 -0.00006 1.86887 A4 1.94848 0.00023 -0.00001 -0.00004 -0.00005 1.94843 A5 1.86892 0.00026 -0.00002 -0.00004 -0.00006 1.86887 A6 1.87022 0.00053 -0.00004 0.00000 -0.00003 1.87018 D1 -0.31416 -0.00160 -0.00000 0.00000 0.00000 -0.31416 D2 1.72776 -0.00068 -0.00006 -0.00004 -0.00010 1.72766 D3 1.72777 -0.00068 -0.00006 -0.00004 -0.00010 1.72766 D4 -2.51350 0.00024 -0.00012 -0.00009 -0.00021 -2.51371 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000095 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.205058D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0165 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4414 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0142 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0165 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0142 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.64 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 107.1558 -DE/DX = 0.0005 ! ! A3 A(3,2,5) 107.0815 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 111.6399 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 107.0814 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 107.1556 -DE/DX = 0.0005 ! ! D1 D(1,2,3,4) -18.0001 -DE/DX = -0.0016 ! ! D2 D(1,2,3,6) 98.9933 -DE/DX = -0.0007 ! ! D3 D(5,2,3,4) 98.9936 -DE/DX = -0.0007 ! ! D4 D(5,2,3,6) -144.013 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00259638 RMS(Int)= 0.00288942 Iteration 2 RMS(Cart)= 0.00001557 RMS(Int)= 0.00288939 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00288939 Iteration 1 RMS(Cart)= 0.00106539 RMS(Int)= 0.00118965 Iteration 2 RMS(Cart)= 0.00043848 RMS(Int)= 0.00132602 Iteration 3 RMS(Cart)= 0.00018071 RMS(Int)= 0.00144891 Iteration 4 RMS(Cart)= 0.00007452 RMS(Int)= 0.00150795 Iteration 5 RMS(Cart)= 0.00003074 RMS(Int)= 0.00153352 Iteration 6 RMS(Cart)= 0.00001268 RMS(Int)= 0.00154427 Iteration 7 RMS(Cart)= 0.00000523 RMS(Int)= 0.00154873 Iteration 8 RMS(Cart)= 0.00000216 RMS(Int)= 0.00155058 Iteration 9 RMS(Cart)= 0.00000089 RMS(Int)= 0.00155134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.255601 -0.664735 1.464631 2 7 0 0.220871 -0.358310 0.620615 3 7 0 1.432966 0.358312 0.929095 4 1 0 1.447996 0.664733 1.898200 5 1 0 -0.398507 0.296135 0.155016 6 1 0 2.199562 -0.296135 0.816230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016506 0.000000 3 N 2.045650 1.441486 0.000000 4 H 2.204022 2.045649 1.016506 0.000000 5 H 1.630578 1.014253 1.989311 2.565956 0.000000 6 H 2.565953 1.989309 1.014253 1.630576 2.745533 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.1452446 24.3032550 23.9828072 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4208000148 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.97D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000341 -0.002932 -0.001332 Rot= 1.000000 0.000193 0.000000 -0.000757 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912512981 A.U. after 8 cycles NFock= 8 Conv=0.88D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000850219 -0.001684926 0.000076088 2 7 -0.002033406 0.002222322 0.000019212 3 7 0.001776880 -0.002222311 0.000989150 4 1 -0.000783354 0.001684879 -0.000339556 5 1 -0.000064658 -0.000003302 -0.000413125 6 1 0.000254319 0.000003338 -0.000331769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002222322 RMS 0.001193343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002074792 RMS 0.000754462 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 344 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45293 R2 -0.00040 0.25279 R3 0.00070 -0.00766 0.43907 R4 0.00741 -0.00040 0.00070 0.45293 R5 0.00070 -0.00766 -0.00646 0.00070 0.43906 A1 -0.00658 0.04369 -0.00122 -0.00658 -0.00122 A2 0.00460 -0.02284 0.01275 0.00460 0.01275 A3 0.00899 0.05903 0.00807 0.00899 0.00808 A4 -0.00658 0.04369 -0.00122 -0.00658 -0.00122 A5 0.00899 0.05902 0.00807 0.00899 0.00807 A6 0.00460 -0.02284 0.01276 0.00460 0.01276 D1 -0.00993 -0.03386 0.00223 -0.00993 0.00223 D2 0.00030 -0.00116 0.00157 0.00030 0.00157 D3 0.00030 -0.00117 0.00157 0.00030 0.00157 D4 0.01053 0.03153 0.00091 0.01053 0.00091 A1 A2 A3 A4 A5 A1 0.16475 A2 -0.01782 0.12624 A3 -0.01496 -0.03983 0.16853 A4 0.00475 -0.01783 -0.01496 0.16475 A5 -0.01496 -0.03984 0.00854 -0.01496 0.16854 A6 -0.01782 -0.03377 -0.03984 -0.01782 -0.03985 D1 0.00630 -0.01165 -0.00745 0.00630 -0.00745 D2 0.00374 -0.00428 0.00273 0.00374 0.00273 D3 0.00375 -0.00428 0.00272 0.00375 0.00272 D4 0.00118 0.00310 0.01290 0.00118 0.01290 A6 D1 D2 D3 D4 A6 0.12623 D1 -0.01165 0.01758 D2 -0.00428 0.00011 0.00352 D3 -0.00428 0.00011 0.00122 0.00352 D4 0.00310 -0.01506 0.00233 0.00233 0.02203 ITU= 0 Eigenvalues --- 0.02061 0.05356 0.12224 0.16000 0.16000 Eigenvalues --- 0.19842 0.34122 0.43442 0.44553 0.44553 Eigenvalues --- 0.463001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.05243144D-05 EMin= 2.06067461D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00395139 RMS(Int)= 0.00001600 Iteration 2 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92092 0.00017 0.00000 -0.00007 -0.00007 1.92085 R2 2.72401 0.00085 0.00000 0.00111 0.00111 2.72512 R3 1.91666 0.00023 0.00000 0.00015 0.00015 1.91682 R4 1.92092 0.00017 0.00000 -0.00007 -0.00007 1.92085 R5 1.91666 0.00023 0.00000 0.00015 0.00015 1.91682 A1 1.94584 0.00041 0.00000 0.00145 0.00145 1.94729 A2 1.86442 0.00072 0.00000 0.00422 0.00421 1.86863 A3 1.86602 0.00051 0.00000 0.00185 0.00185 1.86787 A4 1.94584 0.00041 0.00000 0.00145 0.00145 1.94729 A5 1.86602 0.00051 0.00000 0.00185 0.00185 1.86787 A6 1.86442 0.00072 0.00000 0.00422 0.00421 1.86863 D1 -0.29671 -0.00207 0.00000 0.00000 0.00000 -0.29671 D2 1.73507 -0.00068 0.00000 0.00694 0.00694 1.74201 D3 1.73508 -0.00068 0.00000 0.00694 0.00694 1.74202 D4 -2.51633 0.00071 0.00000 0.01388 0.01389 -2.50244 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.007399 0.001800 NO RMS Displacement 0.003950 0.001200 NO Predicted change in Energy=-5.239942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.258197 -0.664457 1.465733 2 7 0 0.219661 -0.357729 0.622653 3 7 0 1.433055 0.357731 0.931464 4 1 0 1.449750 0.664455 1.900409 5 1 0 -0.397745 0.294440 0.151100 6 1 0 2.200766 -0.294440 0.812427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016471 0.000000 3 N 2.047106 1.442072 0.000000 4 H 2.207268 2.047105 1.016471 0.000000 5 H 1.633161 1.014335 1.991181 2.571036 0.000000 6 H 2.571034 1.991180 1.014335 1.633159 2.745249 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.2412983 24.2819427 23.9444850 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4049086206 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.01D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000706 0.001008 0.002776 Rot= 1.000000 -0.000066 0.000000 0.000261 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912518174 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000841626 -0.001407217 -0.000034854 2 7 -0.001246098 0.002129443 -0.000070523 3 7 0.001128211 -0.002129419 0.000533871 4 1 -0.000722727 0.001407154 -0.000432784 5 1 0.000000670 0.000003319 0.000002360 6 1 -0.000001682 -0.000003281 0.000001930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002129443 RMS 0.000987818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001722539 RMS 0.000579596 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 344 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.19D-06 DEPred=-5.24D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5077D-02 Trust test= 9.91D-01 RLast= 1.84D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45291 R2 -0.00053 0.25207 R3 0.00067 -0.00784 0.43902 R4 0.00738 -0.00052 0.00067 0.45291 R5 0.00067 -0.00785 -0.00651 0.00067 0.43901 A1 -0.00655 0.04382 -0.00119 -0.00655 -0.00119 A2 0.00459 -0.02288 0.01274 0.00460 0.01274 A3 0.00901 0.05914 0.00810 0.00902 0.00811 A4 -0.00655 0.04382 -0.00119 -0.00655 -0.00119 A5 0.00901 0.05913 0.00810 0.00902 0.00811 A6 0.00459 -0.02289 0.01274 0.00460 0.01275 D1 -0.00992 -0.03374 0.00226 -0.00992 0.00226 D2 0.00030 -0.00115 0.00158 0.00030 0.00158 D3 0.00030 -0.00115 0.00158 0.00030 0.00158 D4 0.01052 0.03144 0.00089 0.01052 0.00089 A1 A2 A3 A4 A5 A1 0.16483 A2 -0.01778 0.12624 A3 -0.01486 -0.03979 0.16865 A4 0.00482 -0.01779 -0.01486 0.16482 A5 -0.01487 -0.03980 0.00865 -0.01487 0.16866 A6 -0.01778 -0.03376 -0.03980 -0.01778 -0.03980 D1 0.00621 -0.01166 -0.00754 0.00621 -0.00754 D2 0.00376 -0.00427 0.00275 0.00376 0.00275 D3 0.00376 -0.00427 0.00274 0.00376 0.00274 D4 0.00131 0.00313 0.01304 0.00131 0.01304 A6 D1 D2 D3 D4 A6 0.12623 D1 -0.01166 0.01760 D2 -0.00427 0.00009 0.00352 D3 -0.00427 0.00009 0.00122 0.00352 D4 0.00313 -0.01512 0.00236 0.00236 0.02214 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02082 0.05313 0.12194 0.16000 0.16000 Eigenvalues --- 0.19836 0.34105 0.43438 0.44553 0.44553 Eigenvalues --- 0.462951000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.08183628D-02 Quartic linear search produced a step of -0.00856. Iteration 1 RMS(Cart)= 0.00006113 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92085 0.00000 0.00000 0.00001 0.00001 1.92086 R2 2.72512 0.00000 -0.00001 0.00008 0.00007 2.72519 R3 1.91682 0.00000 -0.00000 0.00001 0.00001 1.91682 R4 1.92085 0.00000 0.00000 0.00001 0.00001 1.92086 R5 1.91682 0.00000 -0.00000 0.00001 0.00001 1.91682 A1 1.94729 0.00025 -0.00001 -0.00004 -0.00006 1.94724 A2 1.86863 0.00057 -0.00004 0.00000 -0.00003 1.86860 A3 1.86787 0.00028 -0.00002 -0.00004 -0.00006 1.86781 A4 1.94729 0.00025 -0.00001 -0.00004 -0.00006 1.94723 A5 1.86787 0.00028 -0.00002 -0.00004 -0.00006 1.86781 A6 1.86863 0.00057 -0.00004 0.00000 -0.00003 1.86860 D1 -0.29671 -0.00172 -0.00000 0.00000 0.00000 -0.29671 D2 1.74201 -0.00073 -0.00006 -0.00004 -0.00010 1.74191 D3 1.74202 -0.00073 -0.00006 -0.00004 -0.00010 1.74192 D4 -2.50244 0.00026 -0.00012 -0.00009 -0.00021 -2.50265 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000094 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.360082D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0165 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4421 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0143 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0165 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0143 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5715 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 107.0648 -DE/DX = 0.0006 ! ! A3 A(3,2,5) 107.021 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 111.5715 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 107.0209 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 107.0647 -DE/DX = 0.0006 ! ! D1 D(1,2,3,4) -17.0001 -DE/DX = -0.0017 ! ! D2 D(1,2,3,6) 99.8101 -DE/DX = -0.0007 ! ! D3 D(5,2,3,4) 99.8104 -DE/DX = -0.0007 ! ! D4 D(5,2,3,6) -143.3794 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00258920 RMS(Int)= 0.00289214 Iteration 2 RMS(Cart)= 0.00001559 RMS(Int)= 0.00289211 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00289211 Iteration 1 RMS(Cart)= 0.00106445 RMS(Int)= 0.00119299 Iteration 2 RMS(Cart)= 0.00043891 RMS(Int)= 0.00132982 Iteration 3 RMS(Cart)= 0.00018122 RMS(Int)= 0.00145337 Iteration 4 RMS(Cart)= 0.00007487 RMS(Int)= 0.00151285 Iteration 5 RMS(Cart)= 0.00003094 RMS(Int)= 0.00153867 Iteration 6 RMS(Cart)= 0.00001279 RMS(Int)= 0.00154954 Iteration 7 RMS(Cart)= 0.00000528 RMS(Int)= 0.00155406 Iteration 8 RMS(Cart)= 0.00000218 RMS(Int)= 0.00155593 Iteration 9 RMS(Cart)= 0.00000090 RMS(Int)= 0.00155671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.258080 -0.659257 1.466897 2 7 0 0.221087 -0.359863 0.621920 3 7 0 1.432152 0.359865 0.930139 4 1 0 1.449090 0.659255 1.901376 5 1 0 -0.396950 0.292360 0.151263 6 1 0 2.199990 -0.292360 0.812190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016476 0.000000 3 N 2.045386 1.442111 0.000000 4 H 2.200381 2.045385 1.016476 0.000000 5 H 1.629648 1.014339 1.989175 2.570092 0.000000 6 H 2.570090 1.989174 1.014339 1.629646 2.742776 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.0928179 24.3068661 23.9582997 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4136162760 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.95D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000332 -0.002951 -0.001296 Rot= 1.000000 0.000194 0.000000 -0.000762 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912459981 A.U. after 8 cycles NFock= 8 Conv=0.87D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000911016 -0.001783396 0.000093643 2 7 -0.002126359 0.002373379 -0.000001658 3 7 0.001868495 -0.002373377 0.001015244 4 1 -0.000845145 0.001783334 -0.000353167 5 1 -0.000061843 -0.000006808 -0.000417278 6 1 0.000253835 0.000006868 -0.000336784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373379 RMS 0.001262793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002194897 RMS 0.000792762 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 345 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45291 R2 -0.00053 0.25207 R3 0.00067 -0.00784 0.43902 R4 0.00738 -0.00052 0.00067 0.45291 R5 0.00067 -0.00785 -0.00651 0.00067 0.43901 A1 -0.00655 0.04382 -0.00119 -0.00655 -0.00119 A2 0.00459 -0.02288 0.01274 0.00460 0.01274 A3 0.00901 0.05914 0.00810 0.00902 0.00811 A4 -0.00655 0.04382 -0.00119 -0.00655 -0.00119 A5 0.00901 0.05913 0.00810 0.00902 0.00811 A6 0.00459 -0.02289 0.01274 0.00460 0.01275 D1 -0.00992 -0.03374 0.00226 -0.00992 0.00226 D2 0.00030 -0.00115 0.00158 0.00030 0.00158 D3 0.00030 -0.00115 0.00158 0.00030 0.00158 D4 0.01052 0.03144 0.00089 0.01052 0.00089 A1 A2 A3 A4 A5 A1 0.16483 A2 -0.01778 0.12624 A3 -0.01486 -0.03979 0.16865 A4 0.00482 -0.01779 -0.01486 0.16482 A5 -0.01487 -0.03980 0.00865 -0.01487 0.16866 A6 -0.01778 -0.03376 -0.03980 -0.01778 -0.03980 D1 0.00621 -0.01166 -0.00754 0.00621 -0.00754 D2 0.00376 -0.00427 0.00275 0.00376 0.00275 D3 0.00376 -0.00427 0.00274 0.00376 0.00274 D4 0.00131 0.00313 0.01304 0.00131 0.01304 A6 D1 D2 D3 D4 A6 0.12623 D1 -0.01166 0.01760 D2 -0.00427 0.00009 0.00352 D3 -0.00427 0.00009 0.00122 0.00352 D4 0.00313 -0.01512 0.00236 0.00236 0.02214 ITU= 0 Eigenvalues --- 0.02086 0.05380 0.12175 0.16000 0.16000 Eigenvalues --- 0.19841 0.34110 0.43436 0.44553 0.44553 Eigenvalues --- 0.462951000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.06575985D-05 EMin= 2.08580532D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00395335 RMS(Int)= 0.00001603 Iteration 2 RMS(Cart)= 0.00001339 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92086 0.00017 0.00000 -0.00007 -0.00007 1.92080 R2 2.72520 0.00085 0.00000 0.00112 0.00112 2.72632 R3 1.91682 0.00023 0.00000 0.00015 0.00015 1.91698 R4 1.92086 0.00017 0.00000 -0.00007 -0.00007 1.92080 R5 1.91682 0.00023 0.00000 0.00015 0.00015 1.91698 A1 1.94465 0.00043 0.00000 0.00143 0.00142 1.94607 A2 1.86281 0.00077 0.00000 0.00426 0.00425 1.86706 A3 1.86496 0.00053 0.00000 0.00186 0.00185 1.86681 A4 1.94465 0.00043 0.00000 0.00143 0.00142 1.94607 A5 1.86496 0.00053 0.00000 0.00186 0.00185 1.86681 A6 1.86281 0.00077 0.00000 0.00426 0.00425 1.86706 D1 -0.27926 -0.00219 0.00000 0.00000 0.00000 -0.27925 D2 1.74934 -0.00073 0.00000 0.00695 0.00696 1.75629 D3 1.74934 -0.00073 0.00000 0.00695 0.00695 1.75630 D4 -2.50525 0.00073 0.00000 0.01390 0.01391 -2.49134 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.007394 0.001800 NO RMS Displacement 0.003952 0.001200 NO Predicted change in Energy=-5.305072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.260664 -0.658959 1.468009 2 7 0 0.219866 -0.359272 0.623952 3 7 0 1.432253 0.359274 0.932507 4 1 0 1.450828 0.658957 1.903588 5 1 0 -0.396166 0.290653 0.147351 6 1 0 2.201172 -0.290653 0.808379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016442 0.000000 3 N 2.046834 1.442705 0.000000 4 H 2.203596 2.046833 1.016441 0.000000 5 H 1.632257 1.014420 1.991054 2.575151 0.000000 6 H 2.575150 1.991053 1.014420 1.632255 2.742451 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.1866527 24.2855848 23.9197938 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3976383011 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.99D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000705 0.001027 0.002772 Rot= 1.000000 -0.000068 0.000000 0.000265 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912465239 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000899655 -0.001503471 -0.000021516 2 7 -0.001332498 0.002272636 -0.000091086 3 7 0.001213928 -0.002272605 0.000557119 4 1 -0.000780071 0.001503382 -0.000448793 5 1 0.000000698 0.000003414 0.000002372 6 1 -0.000001712 -0.000003355 0.000001905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272636 RMS 0.001055089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001838852 RMS 0.000619140 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 345 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.26D-06 DEPred=-5.31D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5201D-02 Trust test= 9.91D-01 RLast= 1.84D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45289 R2 -0.00066 0.25135 R3 0.00064 -0.00803 0.43897 R4 0.00736 -0.00065 0.00063 0.45289 R5 0.00063 -0.00804 -0.00656 0.00063 0.43896 A1 -0.00652 0.04396 -0.00115 -0.00652 -0.00115 A2 0.00459 -0.02293 0.01273 0.00459 0.01273 A3 0.00904 0.05925 0.00814 0.00905 0.00814 A4 -0.00652 0.04396 -0.00115 -0.00652 -0.00115 A5 0.00904 0.05924 0.00813 0.00905 0.00814 A6 0.00459 -0.02293 0.01273 0.00459 0.01274 D1 -0.00990 -0.03363 0.00229 -0.00990 0.00229 D2 0.00031 -0.00114 0.00158 0.00031 0.00158 D3 0.00031 -0.00114 0.00158 0.00030 0.00158 D4 0.01051 0.03135 0.00087 0.01051 0.00087 A1 A2 A3 A4 A5 A1 0.16490 A2 -0.01774 0.12625 A3 -0.01477 -0.03975 0.16877 A4 0.00490 -0.01775 -0.01477 0.16490 A5 -0.01477 -0.03975 0.00877 -0.01477 0.16877 A6 -0.01774 -0.03375 -0.03975 -0.01774 -0.03976 D1 0.00612 -0.01168 -0.00764 0.00612 -0.00764 D2 0.00377 -0.00426 0.00277 0.00377 0.00277 D3 0.00378 -0.00426 0.00277 0.00378 0.00277 D4 0.00143 0.00316 0.01318 0.00143 0.01318 A6 D1 D2 D3 D4 A6 0.12624 D1 -0.01168 0.01763 D2 -0.00426 0.00007 0.00353 D3 -0.00426 0.00008 0.00123 0.00353 D4 0.00316 -0.01519 0.00238 0.00238 0.02225 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02107 0.05337 0.12146 0.16000 0.16000 Eigenvalues --- 0.19835 0.34094 0.43432 0.44553 0.44553 Eigenvalues --- 0.462891000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.10684280D-02 Quartic linear search produced a step of -0.00850. Iteration 1 RMS(Cart)= 0.00006125 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92080 0.00000 0.00000 0.00001 0.00001 1.92080 R2 2.72632 0.00000 -0.00001 0.00008 0.00007 2.72639 R3 1.91698 0.00000 -0.00000 0.00001 0.00001 1.91698 R4 1.92080 0.00000 0.00000 0.00001 0.00001 1.92080 R5 1.91698 0.00000 -0.00000 0.00001 0.00001 1.91698 A1 1.94607 0.00027 -0.00001 -0.00004 -0.00006 1.94602 A2 1.86706 0.00061 -0.00004 0.00000 -0.00003 1.86703 A3 1.86681 0.00030 -0.00002 -0.00004 -0.00006 1.86676 A4 1.94607 0.00027 -0.00001 -0.00004 -0.00006 1.94602 A5 1.86681 0.00030 -0.00002 -0.00004 -0.00006 1.86675 A6 1.86706 0.00061 -0.00004 0.00000 -0.00003 1.86703 D1 -0.27925 -0.00184 -0.00000 0.00000 0.00000 -0.27925 D2 1.75629 -0.00078 -0.00006 -0.00004 -0.00010 1.75619 D3 1.75630 -0.00078 -0.00006 -0.00004 -0.00010 1.75619 D4 -2.49134 0.00027 -0.00012 -0.00009 -0.00021 -2.49155 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.510491D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0164 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0144 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0164 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0144 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5018 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 106.9748 -DE/DX = 0.0006 ! ! A3 A(3,2,5) 106.9606 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 111.5017 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 106.9605 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 106.9747 -DE/DX = 0.0006 ! ! D1 D(1,2,3,4) -16.0001 -DE/DX = -0.0018 ! ! D2 D(1,2,3,6) 100.6281 -DE/DX = -0.0008 ! ! D3 D(5,2,3,4) 100.6283 -DE/DX = -0.0008 ! ! D4 D(5,2,3,6) -142.7435 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00258210 RMS(Int)= 0.00289485 Iteration 2 RMS(Cart)= 0.00001560 RMS(Int)= 0.00289482 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00289482 Iteration 1 RMS(Cart)= 0.00106352 RMS(Int)= 0.00119633 Iteration 2 RMS(Cart)= 0.00043934 RMS(Int)= 0.00133361 Iteration 3 RMS(Cart)= 0.00018174 RMS(Int)= 0.00145783 Iteration 4 RMS(Cart)= 0.00007522 RMS(Int)= 0.00151775 Iteration 5 RMS(Cart)= 0.00003114 RMS(Int)= 0.00154381 Iteration 6 RMS(Cart)= 0.00001289 RMS(Int)= 0.00155480 Iteration 7 RMS(Cart)= 0.00000534 RMS(Int)= 0.00155939 Iteration 8 RMS(Cart)= 0.00000221 RMS(Int)= 0.00156129 Iteration 9 RMS(Cart)= 0.00000092 RMS(Int)= 0.00156208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.260574 -0.653765 1.469121 2 7 0 0.221296 -0.361415 0.623251 3 7 0 1.431333 0.361417 0.931207 4 1 0 1.450218 0.653763 1.904522 5 1 0 -0.395373 0.288558 0.147529 6 1 0 2.200390 -0.288557 0.808156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016447 0.000000 3 N 2.045115 1.442744 0.000000 4 H 2.196819 2.045114 1.016447 0.000000 5 H 1.628726 1.014424 1.989048 2.574219 0.000000 6 H 2.574218 1.989047 1.014425 1.628725 2.739977 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.0397302 24.3101809 23.9337852 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4063336005 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.93D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000323 -0.002969 -0.001260 Rot= 1.000000 0.000195 0.000000 -0.000767 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912403546 A.U. after 8 cycles NFock= 8 Conv=0.87D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000968918 -0.001876876 0.000113390 2 7 -0.002214839 0.002516603 -0.000024327 3 7 0.001957040 -0.002516615 0.001037613 4 1 -0.000905437 0.001876806 -0.000363466 5 1 -0.000058968 -0.000010336 -0.000421407 6 1 0.000253286 0.000010418 -0.000341803 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516615 RMS 0.001328957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002308915 RMS 0.000829419 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 346 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45289 R2 -0.00066 0.25135 R3 0.00064 -0.00803 0.43897 R4 0.00736 -0.00065 0.00063 0.45289 R5 0.00063 -0.00804 -0.00656 0.00063 0.43896 A1 -0.00652 0.04396 -0.00115 -0.00652 -0.00115 A2 0.00459 -0.02293 0.01273 0.00459 0.01273 A3 0.00904 0.05925 0.00814 0.00905 0.00814 A4 -0.00652 0.04396 -0.00115 -0.00652 -0.00115 A5 0.00904 0.05924 0.00813 0.00905 0.00814 A6 0.00459 -0.02293 0.01273 0.00459 0.01274 D1 -0.00990 -0.03363 0.00229 -0.00990 0.00229 D2 0.00031 -0.00114 0.00158 0.00031 0.00158 D3 0.00031 -0.00114 0.00158 0.00030 0.00158 D4 0.01051 0.03135 0.00087 0.01051 0.00087 A1 A2 A3 A4 A5 A1 0.16490 A2 -0.01774 0.12625 A3 -0.01477 -0.03975 0.16877 A4 0.00490 -0.01775 -0.01477 0.16490 A5 -0.01477 -0.03975 0.00877 -0.01477 0.16877 A6 -0.01774 -0.03375 -0.03975 -0.01774 -0.03976 D1 0.00612 -0.01168 -0.00764 0.00612 -0.00764 D2 0.00377 -0.00426 0.00277 0.00377 0.00277 D3 0.00378 -0.00426 0.00277 0.00378 0.00277 D4 0.00143 0.00316 0.01318 0.00143 0.01318 A6 D1 D2 D3 D4 A6 0.12624 D1 -0.01168 0.01763 D2 -0.00426 0.00007 0.00353 D3 -0.00426 0.00008 0.00123 0.00353 D4 0.00316 -0.01519 0.00238 0.00238 0.02225 ITU= 0 Eigenvalues --- 0.02111 0.05404 0.12126 0.16000 0.16000 Eigenvalues --- 0.19839 0.34099 0.43430 0.44553 0.44553 Eigenvalues --- 0.462891000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.07915460D-05 EMin= 2.11089914D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00395563 RMS(Int)= 0.00001606 Iteration 2 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92081 0.00017 0.00000 -0.00007 -0.00007 1.92074 R2 2.72639 0.00085 0.00000 0.00114 0.00114 2.72753 R3 1.91698 0.00023 0.00000 0.00015 0.00015 1.91714 R4 1.92081 0.00017 0.00000 -0.00007 -0.00007 1.92074 R5 1.91698 0.00023 0.00000 0.00015 0.00015 1.91714 A1 1.94344 0.00044 0.00000 0.00140 0.00140 1.94483 A2 1.86122 0.00081 0.00000 0.00430 0.00429 1.86551 A3 1.86391 0.00055 0.00000 0.00186 0.00185 1.86576 A4 1.94344 0.00044 0.00000 0.00140 0.00140 1.94483 A5 1.86391 0.00055 0.00000 0.00186 0.00185 1.86576 A6 1.86121 0.00081 0.00000 0.00430 0.00429 1.86551 D1 -0.26180 -0.00231 0.00000 0.00000 0.00000 -0.26180 D2 1.76362 -0.00078 0.00000 0.00696 0.00697 1.77059 D3 1.76363 -0.00078 0.00000 0.00696 0.00697 1.77059 D4 -2.49413 0.00075 0.00000 0.01393 0.01393 -2.48020 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.007388 0.001800 NO RMS Displacement 0.003955 0.001200 NO Predicted change in Energy=-5.370610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.263146 -0.653446 1.470243 2 7 0 0.220065 -0.360815 0.625276 3 7 0 1.431446 0.360816 0.933575 4 1 0 1.451940 0.653444 1.906736 5 1 0 -0.394566 0.286839 0.143619 6 1 0 2.201550 -0.286838 0.804336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016413 0.000000 3 N 2.046554 1.443345 0.000000 4 H 2.200001 2.046553 1.016412 0.000000 5 H 1.631361 1.014504 1.990935 2.579256 0.000000 6 H 2.579256 1.990934 1.014505 1.631360 2.739611 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.1313178 24.2889437 23.8951060 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3902746406 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.97D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000704 0.001046 0.002767 Rot= 1.000000 -0.000069 0.000000 0.000270 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912408871 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000954780 -0.001594740 -0.000006137 2 7 -0.001414607 0.002407893 -0.000113329 3 7 0.001296678 -0.002407859 0.000576837 4 1 -0.000835836 0.001594630 -0.000461626 5 1 0.000000724 0.000003504 0.000002378 6 1 -0.000001739 -0.000003429 0.000001877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002407893 RMS 0.001118860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001949054 RMS 0.000656677 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 346 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.32D-06 DEPred=-5.37D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5331D-02 Trust test= 9.91D-01 RLast= 1.84D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45286 R2 -0.00079 0.25065 R3 0.00060 -0.00821 0.43892 R4 0.00734 -0.00078 0.00060 0.45286 R5 0.00060 -0.00822 -0.00661 0.00060 0.43891 A1 -0.00649 0.04409 -0.00111 -0.00649 -0.00112 A2 0.00458 -0.02297 0.01272 0.00459 0.01272 A3 0.00907 0.05935 0.00816 0.00907 0.00817 A4 -0.00649 0.04409 -0.00111 -0.00649 -0.00111 A5 0.00907 0.05935 0.00816 0.00907 0.00817 A6 0.00458 -0.02298 0.01272 0.00458 0.01273 D1 -0.00988 -0.03352 0.00232 -0.00989 0.00232 D2 0.00031 -0.00113 0.00158 0.00031 0.00158 D3 0.00031 -0.00113 0.00158 0.00031 0.00158 D4 0.01050 0.03126 0.00085 0.01050 0.00085 A1 A2 A3 A4 A5 A1 0.16497 A2 -0.01770 0.12626 A3 -0.01467 -0.03970 0.16888 A4 0.00497 -0.01771 -0.01467 0.16497 A5 -0.01468 -0.03971 0.00889 -0.01468 0.16889 A6 -0.01769 -0.03375 -0.03971 -0.01770 -0.03972 D1 0.00603 -0.01170 -0.00774 0.00603 -0.00774 D2 0.00379 -0.00425 0.00279 0.00379 0.00279 D3 0.00380 -0.00425 0.00279 0.00380 0.00279 D4 0.00156 0.00319 0.01332 0.00156 0.01332 A6 D1 D2 D3 D4 A6 0.12625 D1 -0.01169 0.01767 D2 -0.00425 0.00006 0.00353 D3 -0.00425 0.00006 0.00123 0.00353 D4 0.00319 -0.01525 0.00241 0.00240 0.02236 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02132 0.05361 0.12097 0.16000 0.16000 Eigenvalues --- 0.19833 0.34083 0.43426 0.44553 0.44553 Eigenvalues --- 0.462831000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.13180328D-02 Quartic linear search produced a step of -0.00842. Iteration 1 RMS(Cart)= 0.00006132 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92074 0.00000 0.00000 0.00001 0.00001 1.92075 R2 2.72753 0.00000 -0.00001 0.00009 0.00008 2.72760 R3 1.91714 0.00000 -0.00000 0.00001 0.00001 1.91714 R4 1.92074 0.00000 0.00000 0.00001 0.00001 1.92075 R5 1.91714 0.00000 -0.00000 0.00001 0.00001 1.91714 A1 1.94483 0.00028 -0.00001 -0.00005 -0.00006 1.94478 A2 1.86551 0.00065 -0.00004 0.00000 -0.00003 1.86547 A3 1.86576 0.00031 -0.00002 -0.00004 -0.00006 1.86570 A4 1.94483 0.00028 -0.00001 -0.00005 -0.00006 1.94478 A5 1.86576 0.00031 -0.00002 -0.00004 -0.00006 1.86570 A6 1.86551 0.00065 -0.00004 0.00000 -0.00003 1.86547 D1 -0.26180 -0.00195 -0.00000 0.00000 0.00000 -0.26180 D2 1.77059 -0.00083 -0.00006 -0.00004 -0.00010 1.77049 D3 1.77059 -0.00083 -0.00006 -0.00004 -0.00010 1.77049 D4 -2.48020 0.00028 -0.00012 -0.00009 -0.00021 -2.48041 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.656317D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0164 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4433 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0145 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0164 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0145 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4308 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 106.8856 -DE/DX = 0.0007 ! ! A3 A(3,2,5) 106.9004 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 111.4308 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 106.9003 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 106.8856 -DE/DX = 0.0007 ! ! D1 D(1,2,3,4) -15.0001 -DE/DX = -0.0019 ! ! D2 D(1,2,3,6) 101.4474 -DE/DX = -0.0008 ! ! D3 D(5,2,3,4) 101.4476 -DE/DX = -0.0008 ! ! D4 D(5,2,3,6) -142.105 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00257508 RMS(Int)= 0.00289755 Iteration 2 RMS(Cart)= 0.00001561 RMS(Int)= 0.00289752 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00289752 Iteration 1 RMS(Cart)= 0.00106262 RMS(Int)= 0.00119967 Iteration 2 RMS(Cart)= 0.00043978 RMS(Int)= 0.00133740 Iteration 3 RMS(Cart)= 0.00018226 RMS(Int)= 0.00146228 Iteration 4 RMS(Cart)= 0.00007558 RMS(Int)= 0.00152265 Iteration 5 RMS(Cart)= 0.00003135 RMS(Int)= 0.00154895 Iteration 6 RMS(Cart)= 0.00001300 RMS(Int)= 0.00156007 Iteration 7 RMS(Cart)= 0.00000539 RMS(Int)= 0.00156471 Iteration 8 RMS(Cart)= 0.00000224 RMS(Int)= 0.00156665 Iteration 9 RMS(Cart)= 0.00000093 RMS(Int)= 0.00156745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.263084 -0.648259 1.471302 2 7 0 0.221498 -0.362966 0.624606 3 7 0 1.430508 0.362968 0.932301 4 1 0 1.451379 0.648257 1.907637 5 1 0 -0.393774 0.284727 0.143813 6 1 0 2.200762 -0.284727 0.804127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016418 0.000000 3 N 2.044836 1.443386 0.000000 4 H 2.193336 2.044835 1.016418 0.000000 5 H 1.627812 1.014509 1.988929 2.578336 0.000000 6 H 2.578336 1.988929 1.014509 1.627811 2.737135 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.9859662 24.3132094 23.9092755 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3989576564 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.90D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000314 -0.002987 -0.001224 Rot= 1.000000 0.000196 0.000000 -0.000772 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912343850 A.U. after 8 cycles NFock= 8 Conv=0.86D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001023884 -0.001965312 0.000135178 2 7 -0.002298774 0.002651935 -0.000048635 3 7 0.002042375 -0.002651962 0.001056364 4 1 -0.000964122 0.001965241 -0.000370574 5 1 -0.000056034 -0.000013886 -0.000425508 6 1 0.000252671 0.000013985 -0.000346825 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651962 RMS 0.001391769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002416828 RMS 0.000864364 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 347 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45286 R2 -0.00079 0.25065 R3 0.00060 -0.00821 0.43892 R4 0.00734 -0.00078 0.00060 0.45286 R5 0.00060 -0.00822 -0.00661 0.00060 0.43891 A1 -0.00649 0.04409 -0.00111 -0.00649 -0.00112 A2 0.00458 -0.02297 0.01272 0.00459 0.01272 A3 0.00907 0.05935 0.00816 0.00907 0.00817 A4 -0.00649 0.04409 -0.00111 -0.00649 -0.00111 A5 0.00907 0.05935 0.00816 0.00907 0.00817 A6 0.00458 -0.02298 0.01272 0.00458 0.01273 D1 -0.00988 -0.03352 0.00232 -0.00989 0.00232 D2 0.00031 -0.00113 0.00158 0.00031 0.00158 D3 0.00031 -0.00113 0.00158 0.00031 0.00158 D4 0.01050 0.03126 0.00085 0.01050 0.00085 A1 A2 A3 A4 A5 A1 0.16497 A2 -0.01770 0.12626 A3 -0.01467 -0.03970 0.16888 A4 0.00497 -0.01771 -0.01467 0.16497 A5 -0.01468 -0.03971 0.00889 -0.01468 0.16889 A6 -0.01769 -0.03375 -0.03971 -0.01770 -0.03972 D1 0.00603 -0.01170 -0.00774 0.00603 -0.00774 D2 0.00379 -0.00425 0.00279 0.00379 0.00279 D3 0.00380 -0.00425 0.00279 0.00380 0.00279 D4 0.00156 0.00319 0.01332 0.00156 0.01332 A6 D1 D2 D3 D4 A6 0.12625 D1 -0.01169 0.01767 D2 -0.00425 0.00006 0.00353 D3 -0.00425 0.00006 0.00123 0.00353 D4 0.00319 -0.01525 0.00241 0.00240 0.02236 ITU= 0 Eigenvalues --- 0.02136 0.05428 0.12077 0.16000 0.16000 Eigenvalues --- 0.19838 0.34088 0.43425 0.44553 0.44553 Eigenvalues --- 0.462831000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09261052D-05 EMin= 2.13594607D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00395822 RMS(Int)= 0.00001610 Iteration 2 RMS(Cart)= 0.00001343 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92075 0.00018 0.00000 -0.00006 -0.00006 1.92069 R2 2.72760 0.00085 0.00000 0.00115 0.00115 2.72875 R3 1.91714 0.00023 0.00000 0.00015 0.00015 1.91729 R4 1.92075 0.00018 0.00000 -0.00006 -0.00006 1.92069 R5 1.91714 0.00023 0.00000 0.00015 0.00015 1.91729 A1 1.94220 0.00045 0.00000 0.00138 0.00137 1.94357 A2 1.85964 0.00086 0.00000 0.00434 0.00433 1.86397 A3 1.86286 0.00057 0.00000 0.00186 0.00185 1.86472 A4 1.94220 0.00045 0.00000 0.00138 0.00137 1.94357 A5 1.86286 0.00057 0.00000 0.00186 0.00186 1.86472 A6 1.85964 0.00086 0.00000 0.00434 0.00433 1.86397 D1 -0.24435 -0.00242 0.00000 0.00000 0.00000 -0.24435 D2 1.77793 -0.00083 0.00000 0.00698 0.00698 1.78491 D3 1.77793 -0.00083 0.00000 0.00698 0.00698 1.78491 D4 -2.48297 0.00076 0.00000 0.01395 0.01396 -2.46901 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.007384 0.001800 NO RMS Displacement 0.003957 0.001200 NO Predicted change in Energy=-5.436528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.265642 -0.647918 1.472435 2 7 0 0.220256 -0.362357 0.626625 3 7 0 1.430634 0.362358 0.934669 4 1 0 1.453084 0.647917 1.909855 5 1 0 -0.392943 0.282996 0.139905 6 1 0 2.201901 -0.282995 0.800298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016384 0.000000 3 N 2.046265 1.443993 0.000000 4 H 2.196484 2.046264 1.016384 0.000000 5 H 1.630473 1.014588 1.990824 2.583351 0.000000 6 H 2.583351 1.990823 1.014588 1.630472 2.736728 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.0752793 24.2920295 23.8704331 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3828233804 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.94D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000703 0.001065 0.002763 Rot= 1.000000 -0.000070 0.000000 0.000275 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912349241 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001006964 -0.001680974 0.000011130 2 7 -0.001492359 0.002535161 -0.000137090 3 7 0.001376329 -0.002535124 0.000593136 4 1 -0.000889920 0.001680850 -0.000471402 5 1 0.000000748 0.000003590 0.000002378 6 1 -0.000001763 -0.000003503 0.000001848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535161 RMS 0.001179104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002053127 RMS 0.000692196 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 347 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.39D-06 DEPred=-5.44D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 8.4853D-01 5.5466D-02 Trust test= 9.92D-01 RLast= 1.85D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45284 R2 -0.00092 0.24995 R3 0.00057 -0.00839 0.43888 R4 0.00732 -0.00091 0.00057 0.45284 R5 0.00057 -0.00840 -0.00665 0.00057 0.43887 A1 -0.00646 0.04423 -0.00108 -0.00646 -0.00108 A2 0.00457 -0.02302 0.01271 0.00458 0.01271 A3 0.00909 0.05946 0.00819 0.00910 0.00820 A4 -0.00645 0.04423 -0.00108 -0.00646 -0.00108 A5 0.00909 0.05945 0.00819 0.00910 0.00819 A6 0.00457 -0.02303 0.01271 0.00458 0.01271 D1 -0.00987 -0.03341 0.00234 -0.00987 0.00235 D2 0.00031 -0.00112 0.00159 0.00031 0.00158 D3 0.00031 -0.00112 0.00159 0.00031 0.00159 D4 0.01049 0.03117 0.00083 0.01049 0.00083 A1 A2 A3 A4 A5 A1 0.16504 A2 -0.01766 0.12627 A3 -0.01458 -0.03966 0.16900 A4 0.00504 -0.01766 -0.01458 0.16504 A5 -0.01459 -0.03966 0.00900 -0.01459 0.16900 A6 -0.01765 -0.03374 -0.03967 -0.01766 -0.03967 D1 0.00594 -0.01171 -0.00784 0.00594 -0.00784 D2 0.00381 -0.00425 0.00281 0.00381 0.00281 D3 0.00382 -0.00425 0.00281 0.00382 0.00281 D4 0.00168 0.00322 0.01345 0.00168 0.01346 A6 D1 D2 D3 D4 A6 0.12625 D1 -0.01171 0.01770 D2 -0.00425 0.00004 0.00354 D3 -0.00425 0.00005 0.00124 0.00354 D4 0.00322 -0.01531 0.00243 0.00243 0.02247 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02157 0.05386 0.12047 0.16000 0.16000 Eigenvalues --- 0.19832 0.34073 0.43421 0.44553 0.44553 Eigenvalues --- 0.462771000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.15670759D-02 Quartic linear search produced a step of -0.00834. Iteration 1 RMS(Cart)= 0.00006131 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92069 0.00000 0.00000 0.00001 0.00001 1.92069 R2 2.72875 0.00000 -0.00001 0.00009 0.00008 2.72883 R3 1.91729 0.00000 -0.00000 0.00001 0.00001 1.91730 R4 1.92069 0.00000 0.00000 0.00001 0.00001 1.92069 R5 1.91729 0.00000 -0.00000 0.00001 0.00001 1.91730 A1 1.94357 0.00030 -0.00001 -0.00005 -0.00006 1.94352 A2 1.86397 0.00069 -0.00004 0.00001 -0.00003 1.86394 A3 1.86472 0.00033 -0.00002 -0.00004 -0.00006 1.86466 A4 1.94357 0.00030 -0.00001 -0.00005 -0.00006 1.94351 A5 1.86472 0.00033 -0.00002 -0.00004 -0.00006 1.86466 A6 1.86397 0.00069 -0.00004 0.00001 -0.00003 1.86394 D1 -0.24435 -0.00205 -0.00000 0.00000 0.00000 -0.24435 D2 1.78491 -0.00088 -0.00006 -0.00004 -0.00010 1.78481 D3 1.78491 -0.00088 -0.00006 -0.00004 -0.00010 1.78481 D4 -2.46901 0.00030 -0.00012 -0.00009 -0.00021 -2.46921 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.797576D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0164 -DE/DX = 0.0 ! ! R2 R(2,3) 1.444 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0146 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0164 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0146 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3586 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 106.7974 -DE/DX = 0.0007 ! ! A3 A(3,2,5) 106.8404 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 111.3585 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 106.8404 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 106.7974 -DE/DX = 0.0007 ! ! D1 D(1,2,3,4) -14.0001 -DE/DX = -0.0021 ! ! D2 D(1,2,3,6) 102.268 -DE/DX = -0.0009 ! ! D3 D(5,2,3,4) 102.2681 -DE/DX = -0.0009 ! ! D4 D(5,2,3,6) -141.4638 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00256816 RMS(Int)= 0.00290025 Iteration 2 RMS(Cart)= 0.00001562 RMS(Int)= 0.00290022 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00290022 Iteration 1 RMS(Cart)= 0.00106174 RMS(Int)= 0.00120300 Iteration 2 RMS(Cart)= 0.00044023 RMS(Int)= 0.00134119 Iteration 3 RMS(Cart)= 0.00018278 RMS(Int)= 0.00146673 Iteration 4 RMS(Cart)= 0.00007593 RMS(Int)= 0.00152754 Iteration 5 RMS(Cart)= 0.00003155 RMS(Int)= 0.00155409 Iteration 6 RMS(Cart)= 0.00001311 RMS(Int)= 0.00156533 Iteration 7 RMS(Cart)= 0.00000545 RMS(Int)= 0.00157004 Iteration 8 RMS(Cart)= 0.00000226 RMS(Int)= 0.00157200 Iteration 9 RMS(Cart)= 0.00000094 RMS(Int)= 0.00157282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.265608 -0.642738 1.473441 2 7 0 0.221691 -0.364516 0.625986 3 7 0 1.429678 0.364517 0.933421 4 1 0 1.452573 0.642736 1.910722 5 1 0 -0.392152 0.280869 0.140114 6 1 0 2.201106 -0.280868 0.800103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016390 0.000000 3 N 2.044548 1.444035 0.000000 4 H 2.189932 2.044547 1.016389 0.000000 5 H 1.626906 1.014592 1.988818 2.582443 0.000000 6 H 2.582443 1.988818 1.014592 1.626906 2.734250 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.9315109 24.3159619 23.8847820 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3914941942 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.88D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000305 -0.003005 -0.001188 Rot= 1.000000 0.000198 0.000000 -0.000776 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912281067 A.U. after 8 cycles NFock= 8 Conv=0.85D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001075880 -0.002048661 0.000158850 2 7 -0.002378100 0.002779327 -0.000074421 3 7 0.002124367 -0.002779371 0.001071610 4 1 -0.001021094 0.002048596 -0.000374613 5 1 -0.000053041 -0.000017458 -0.000429581 6 1 0.000251988 0.000017567 -0.000351845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779371 RMS 0.001451177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002518625 RMS 0.000897540 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 348 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45284 R2 -0.00092 0.24995 R3 0.00057 -0.00839 0.43888 R4 0.00732 -0.00091 0.00057 0.45284 R5 0.00057 -0.00840 -0.00665 0.00057 0.43887 A1 -0.00646 0.04423 -0.00108 -0.00646 -0.00108 A2 0.00457 -0.02302 0.01271 0.00458 0.01271 A3 0.00909 0.05946 0.00819 0.00910 0.00820 A4 -0.00645 0.04423 -0.00108 -0.00646 -0.00108 A5 0.00909 0.05945 0.00819 0.00910 0.00819 A6 0.00457 -0.02303 0.01271 0.00458 0.01271 D1 -0.00987 -0.03341 0.00234 -0.00987 0.00235 D2 0.00031 -0.00112 0.00159 0.00031 0.00158 D3 0.00031 -0.00112 0.00159 0.00031 0.00159 D4 0.01049 0.03117 0.00083 0.01049 0.00083 A1 A2 A3 A4 A5 A1 0.16504 A2 -0.01766 0.12627 A3 -0.01458 -0.03966 0.16900 A4 0.00504 -0.01766 -0.01458 0.16504 A5 -0.01459 -0.03966 0.00900 -0.01459 0.16900 A6 -0.01765 -0.03374 -0.03967 -0.01766 -0.03967 D1 0.00594 -0.01171 -0.00784 0.00594 -0.00784 D2 0.00381 -0.00425 0.00281 0.00381 0.00281 D3 0.00382 -0.00425 0.00281 0.00382 0.00281 D4 0.00168 0.00322 0.01345 0.00168 0.01346 A6 D1 D2 D3 D4 A6 0.12625 D1 -0.01171 0.01770 D2 -0.00425 0.00004 0.00354 D3 -0.00425 0.00005 0.00124 0.00354 D4 0.00322 -0.01531 0.00243 0.00243 0.02247 ITU= 0 Eigenvalues --- 0.02161 0.05453 0.12028 0.16000 0.16000 Eigenvalues --- 0.19837 0.34078 0.43419 0.44553 0.44553 Eigenvalues --- 0.462771000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10612227D-05 EMin= 2.16093594D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00396113 RMS(Int)= 0.00001614 Iteration 2 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92070 0.00018 0.00000 -0.00006 -0.00006 1.92063 R2 2.72883 0.00085 0.00000 0.00116 0.00116 2.72999 R3 1.91730 0.00023 0.00000 0.00015 0.00015 1.91745 R4 1.92070 0.00018 0.00000 -0.00006 -0.00006 1.92063 R5 1.91730 0.00023 0.00000 0.00015 0.00015 1.91745 A1 1.94094 0.00046 0.00000 0.00135 0.00135 1.94229 A2 1.85807 0.00090 0.00000 0.00438 0.00437 1.86244 A3 1.86182 0.00059 0.00000 0.00186 0.00186 1.86367 A4 1.94094 0.00046 0.00000 0.00135 0.00135 1.94229 A5 1.86182 0.00059 0.00000 0.00186 0.00186 1.86367 A6 1.85807 0.00090 0.00000 0.00438 0.00437 1.86244 D1 -0.22690 -0.00252 0.00000 0.00000 0.00000 -0.22689 D2 1.79226 -0.00087 0.00000 0.00699 0.00699 1.79926 D3 1.79227 -0.00087 0.00000 0.00699 0.00699 1.79926 D4 -2.47176 0.00078 0.00000 0.01398 0.01399 -2.45777 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.007379 0.001800 NO RMS Displacement 0.003960 0.001200 NO Predicted change in Energy=-5.502800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.268152 -0.642376 1.474584 2 7 0 0.220439 -0.363897 0.627998 3 7 0 1.429816 0.363897 0.935788 4 1 0 1.454261 0.642375 1.912942 5 1 0 -0.391298 0.279125 0.136209 6 1 0 2.202223 -0.279124 0.796264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016356 0.000000 3 N 2.045968 1.444649 0.000000 4 H 2.193046 2.045967 1.016356 0.000000 5 H 1.629594 1.014670 1.990720 2.587435 0.000000 6 H 2.587436 1.990720 1.014670 1.629594 2.733800 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.0185237 24.2948526 23.8457868 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3752903359 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.92D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000702 0.001084 0.002759 Rot= 1.000000 -0.000071 0.000000 0.000280 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912286525 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001056178 -0.001762132 0.000030131 2 7 -0.001565700 0.002654399 -0.000162206 3 7 0.001452754 -0.002654363 0.000606130 4 1 -0.000942220 0.001762005 -0.000478244 5 1 0.000000770 0.000003669 0.000002372 6 1 -0.000001782 -0.000003577 0.000001818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654399 RMS 0.001235804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002151064 RMS 0.000725692 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 348 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.46D-06 DEPred=-5.50D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 8.4853D-01 5.5607D-02 Trust test= 9.92D-01 RLast= 1.85D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45282 R2 -0.00105 0.24926 R3 0.00054 -0.00857 0.43883 R4 0.00729 -0.00104 0.00053 0.45282 R5 0.00053 -0.00858 -0.00670 0.00053 0.43882 A1 -0.00642 0.04436 -0.00104 -0.00643 -0.00104 A2 0.00457 -0.02307 0.01269 0.00457 0.01270 A3 0.00912 0.05955 0.00822 0.00912 0.00822 A4 -0.00642 0.04436 -0.00104 -0.00643 -0.00104 A5 0.00912 0.05955 0.00822 0.00912 0.00822 A6 0.00457 -0.02308 0.01270 0.00457 0.01270 D1 -0.00985 -0.03330 0.00237 -0.00985 0.00237 D2 0.00032 -0.00111 0.00159 0.00031 0.00159 D3 0.00031 -0.00111 0.00159 0.00031 0.00159 D4 0.01048 0.03108 0.00081 0.01048 0.00080 A1 A2 A3 A4 A5 A1 0.16511 A2 -0.01762 0.12627 A3 -0.01449 -0.03961 0.16911 A4 0.00511 -0.01762 -0.01449 0.16511 A5 -0.01450 -0.03962 0.00911 -0.01450 0.16912 A6 -0.01761 -0.03373 -0.03962 -0.01761 -0.03963 D1 0.00585 -0.01173 -0.00793 0.00585 -0.00793 D2 0.00382 -0.00424 0.00283 0.00382 0.00283 D3 0.00383 -0.00424 0.00283 0.00383 0.00283 D4 0.00181 0.00325 0.01359 0.00181 0.01359 A6 D1 D2 D3 D4 A6 0.12626 D1 -0.01173 0.01774 D2 -0.00424 0.00003 0.00354 D3 -0.00424 0.00003 0.00124 0.00354 D4 0.00325 -0.01538 0.00245 0.00245 0.02257 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02182 0.05410 0.11998 0.16000 0.16000 Eigenvalues --- 0.19831 0.34063 0.43415 0.44553 0.44553 Eigenvalues --- 0.462711000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.18154532D-02 Quartic linear search produced a step of -0.00824. Iteration 1 RMS(Cart)= 0.00006125 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92063 0.00000 0.00000 0.00001 0.00001 1.92064 R2 2.72999 0.00000 -0.00001 0.00009 0.00008 2.73007 R3 1.91745 0.00000 -0.00000 0.00001 0.00001 1.91746 R4 1.92063 0.00000 0.00000 0.00001 0.00001 1.92064 R5 1.91745 0.00000 -0.00000 0.00001 0.00001 1.91746 A1 1.94229 0.00031 -0.00001 -0.00005 -0.00006 1.94223 A2 1.86244 0.00072 -0.00004 0.00001 -0.00003 1.86241 A3 1.86367 0.00035 -0.00002 -0.00004 -0.00006 1.86361 A4 1.94229 0.00031 -0.00001 -0.00005 -0.00006 1.94223 A5 1.86367 0.00035 -0.00002 -0.00004 -0.00006 1.86361 A6 1.86244 0.00072 -0.00004 0.00001 -0.00003 1.86241 D1 -0.22689 -0.00215 -0.00000 0.00000 0.00000 -0.22689 D2 1.79926 -0.00092 -0.00006 -0.00004 -0.00010 1.79916 D3 1.79926 -0.00092 -0.00006 -0.00004 -0.00010 1.79916 D4 -2.45777 0.00031 -0.00012 -0.00009 -0.00020 -2.45798 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000091 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.934277D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0164 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4446 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0147 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0164 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0147 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.285 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 106.7102 -DE/DX = 0.0007 ! ! A3 A(3,2,5) 106.7806 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 111.285 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 106.7806 -DE/DX = 0.0003 ! ! A6 A(4,3,6) 106.7102 -DE/DX = 0.0007 ! ! D1 D(1,2,3,4) -13.0001 -DE/DX = -0.0022 ! ! D2 D(1,2,3,6) 103.09 -DE/DX = -0.0009 ! ! D3 D(5,2,3,4) 103.0899 -DE/DX = -0.0009 ! ! D4 D(5,2,3,6) -140.82 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00256132 RMS(Int)= 0.00290293 Iteration 2 RMS(Cart)= 0.00001563 RMS(Int)= 0.00290290 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00290290 Iteration 1 RMS(Cart)= 0.00106089 RMS(Int)= 0.00120633 Iteration 2 RMS(Cart)= 0.00044069 RMS(Int)= 0.00134496 Iteration 3 RMS(Cart)= 0.00018330 RMS(Int)= 0.00147117 Iteration 4 RMS(Cart)= 0.00007629 RMS(Int)= 0.00153243 Iteration 5 RMS(Cart)= 0.00003176 RMS(Int)= 0.00155923 Iteration 6 RMS(Cart)= 0.00001322 RMS(Int)= 0.00157059 Iteration 7 RMS(Cart)= 0.00000550 RMS(Int)= 0.00157536 Iteration 8 RMS(Cart)= 0.00000229 RMS(Int)= 0.00157735 Iteration 9 RMS(Cart)= 0.00000095 RMS(Int)= 0.00157818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.268146 -0.637202 1.475537 2 7 0 0.221878 -0.366064 0.627391 3 7 0 1.428842 0.366064 0.934566 4 1 0 1.453800 0.637201 1.913776 5 1 0 -0.390508 0.276982 0.136433 6 1 0 2.201422 -0.276981 0.796083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016362 0.000000 3 N 2.044251 1.444691 0.000000 4 H 2.186609 2.044251 1.016361 0.000000 5 H 1.626009 1.014674 1.988715 2.586538 0.000000 6 H 2.586539 1.988715 1.014675 1.626009 2.731321 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.8763504 24.3184491 23.8603163 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3839490417 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.86D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000296 -0.003023 -0.001151 Rot= 1.000000 0.000199 0.000000 -0.000781 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912215372 A.U. after 8 cycles NFock= 8 Conv=0.85D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001124876 -0.002126887 0.000184250 2 7 -0.002452763 0.002898748 -0.000101523 3 7 0.002202893 -0.002898811 0.001083467 4 1 -0.001076251 0.002126839 -0.000375710 5 1 -0.000049992 -0.000021053 -0.000433623 6 1 0.000251237 0.000021164 -0.000356861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002898811 RMS 0.001507142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002614307 RMS 0.000928907 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 349 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45282 R2 -0.00105 0.24926 R3 0.00054 -0.00857 0.43883 R4 0.00729 -0.00104 0.00053 0.45282 R5 0.00053 -0.00858 -0.00670 0.00053 0.43882 A1 -0.00642 0.04436 -0.00104 -0.00643 -0.00104 A2 0.00457 -0.02307 0.01269 0.00457 0.01270 A3 0.00912 0.05955 0.00822 0.00912 0.00822 A4 -0.00642 0.04436 -0.00104 -0.00643 -0.00104 A5 0.00912 0.05955 0.00822 0.00912 0.00822 A6 0.00457 -0.02308 0.01270 0.00457 0.01270 D1 -0.00985 -0.03330 0.00237 -0.00985 0.00237 D2 0.00032 -0.00111 0.00159 0.00031 0.00159 D3 0.00031 -0.00111 0.00159 0.00031 0.00159 D4 0.01048 0.03108 0.00081 0.01048 0.00080 A1 A2 A3 A4 A5 A1 0.16511 A2 -0.01762 0.12627 A3 -0.01449 -0.03961 0.16911 A4 0.00511 -0.01762 -0.01449 0.16511 A5 -0.01450 -0.03962 0.00911 -0.01450 0.16912 A6 -0.01761 -0.03373 -0.03962 -0.01761 -0.03963 D1 0.00585 -0.01173 -0.00793 0.00585 -0.00793 D2 0.00382 -0.00424 0.00283 0.00382 0.00283 D3 0.00383 -0.00424 0.00283 0.00383 0.00283 D4 0.00181 0.00325 0.01359 0.00181 0.01359 A6 D1 D2 D3 D4 A6 0.12626 D1 -0.01173 0.01774 D2 -0.00424 0.00003 0.00354 D3 -0.00424 0.00003 0.00124 0.00354 D4 0.00325 -0.01538 0.00245 0.00245 0.02257 ITU= 0 Eigenvalues --- 0.02186 0.05476 0.11978 0.16000 0.16000 Eigenvalues --- 0.19836 0.34067 0.43414 0.44553 0.44553 Eigenvalues --- 0.462711000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11968449D-05 EMin= 2.18585831D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00396435 RMS(Int)= 0.00001618 Iteration 2 RMS(Cart)= 0.00001349 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92065 0.00018 0.00000 -0.00006 -0.00006 1.92058 R2 2.73007 0.00085 0.00000 0.00117 0.00117 2.73124 R3 1.91746 0.00023 0.00000 0.00015 0.00015 1.91760 R4 1.92064 0.00018 0.00000 -0.00006 -0.00006 1.92058 R5 1.91746 0.00023 0.00000 0.00015 0.00015 1.91760 A1 1.93966 0.00048 0.00000 0.00133 0.00132 1.94098 A2 1.85653 0.00093 0.00000 0.00442 0.00441 1.86094 A3 1.86078 0.00061 0.00000 0.00186 0.00186 1.86263 A4 1.93966 0.00048 0.00000 0.00133 0.00132 1.94098 A5 1.86078 0.00061 0.00000 0.00186 0.00186 1.86264 A6 1.85653 0.00093 0.00000 0.00442 0.00441 1.86094 D1 -0.20944 -0.00261 0.00000 0.00000 0.00000 -0.20944 D2 1.80662 -0.00091 0.00000 0.00701 0.00701 1.81363 D3 1.80662 -0.00091 0.00000 0.00700 0.00701 1.81363 D4 -2.46050 0.00079 0.00000 0.01401 0.01401 -2.44649 Item Value Threshold Converged? Maximum Force 0.000845 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.007375 0.001800 NO RMS Displacement 0.003964 0.001200 NO Predicted change in Energy=-5.569400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.270677 -0.636818 1.476692 2 7 0 0.220615 -0.365435 0.629397 3 7 0 1.428992 0.365435 0.936932 4 1 0 1.455471 0.636817 1.916000 5 1 0 -0.389629 0.275225 0.132530 6 1 0 2.202517 -0.275224 0.792235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016329 0.000000 3 N 2.045661 1.445311 0.000000 4 H 2.189686 2.045660 1.016328 0.000000 5 H 1.628724 1.014751 1.990624 2.591507 0.000000 6 H 2.591509 1.990625 1.014752 1.628725 2.730828 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.9610385 24.2974235 23.8211789 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3676813961 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.89D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000701 0.001103 0.002754 Rot= 1.000000 -0.000073 0.000000 0.000285 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912220897 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001102395 -0.001838185 0.000050709 2 7 -0.001634582 0.002765584 -0.000188516 3 7 0.001525834 -0.002765553 0.000615940 4 1 -0.000992639 0.001838064 -0.000482278 5 1 0.000000790 0.000003741 0.000002358 6 1 -0.000001797 -0.000003652 0.000001787 ------------------------------------------------------------------- Cartesian Forces: Max 0.002765584 RMS 0.001288947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002242865 RMS 0.000757159 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 349 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.52D-06 DEPred=-5.57D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 8.4853D-01 5.5752D-02 Trust test= 9.92D-01 RLast= 1.86D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45279 R2 -0.00118 0.24858 R3 0.00050 -0.00874 0.43879 R4 0.00727 -0.00117 0.00050 0.45279 R5 0.00050 -0.00875 -0.00674 0.00050 0.43878 A1 -0.00639 0.04449 -0.00100 -0.00640 -0.00100 A2 0.00456 -0.02313 0.01268 0.00456 0.01269 A3 0.00914 0.05965 0.00825 0.00915 0.00825 A4 -0.00639 0.04450 -0.00100 -0.00640 -0.00100 A5 0.00914 0.05964 0.00825 0.00915 0.00825 A6 0.00456 -0.02314 0.01268 0.00456 0.01269 D1 -0.00984 -0.03319 0.00239 -0.00984 0.00240 D2 0.00032 -0.00110 0.00159 0.00032 0.00159 D3 0.00032 -0.00111 0.00159 0.00031 0.00159 D4 0.01047 0.03098 0.00079 0.01047 0.00078 A1 A2 A3 A4 A5 A1 0.16518 A2 -0.01757 0.12628 A3 -0.01440 -0.03956 0.16922 A4 0.00518 -0.01758 -0.01440 0.16518 A5 -0.01441 -0.03957 0.00923 -0.01441 0.16923 A6 -0.01757 -0.03372 -0.03957 -0.01757 -0.03958 D1 0.00575 -0.01175 -0.00803 0.00575 -0.00803 D2 0.00384 -0.00423 0.00285 0.00384 0.00285 D3 0.00385 -0.00423 0.00285 0.00385 0.00285 D4 0.00194 0.00328 0.01373 0.00193 0.01373 A6 D1 D2 D3 D4 A6 0.12627 D1 -0.01174 0.01777 D2 -0.00423 0.00001 0.00354 D3 -0.00423 0.00002 0.00124 0.00354 D4 0.00328 -0.01544 0.00247 0.00247 0.02268 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02206 0.05434 0.11948 0.16000 0.16000 Eigenvalues --- 0.19831 0.34052 0.43410 0.44553 0.44553 Eigenvalues --- 0.462651000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.20630594D-02 Quartic linear search produced a step of -0.00814. Iteration 1 RMS(Cart)= 0.00006113 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92058 0.00000 0.00000 0.00001 0.00001 1.92059 R2 2.73124 0.00000 -0.00001 0.00009 0.00008 2.73132 R3 1.91760 0.00000 -0.00000 0.00001 0.00001 1.91761 R4 1.92058 0.00000 0.00000 0.00001 0.00001 1.92059 R5 1.91760 0.00000 -0.00000 0.00001 0.00001 1.91761 A1 1.94098 0.00033 -0.00001 -0.00005 -0.00006 1.94092 A2 1.86094 0.00076 -0.00004 0.00001 -0.00003 1.86091 A3 1.86263 0.00036 -0.00002 -0.00005 -0.00006 1.86257 A4 1.94098 0.00033 -0.00001 -0.00005 -0.00006 1.94092 A5 1.86264 0.00036 -0.00002 -0.00005 -0.00006 1.86257 A6 1.86094 0.00076 -0.00004 0.00001 -0.00003 1.86091 D1 -0.20944 -0.00224 -0.00000 0.00000 0.00000 -0.20944 D2 1.81363 -0.00096 -0.00006 -0.00004 -0.00010 1.81353 D3 1.81363 -0.00096 -0.00006 -0.00004 -0.00010 1.81353 D4 -2.44649 0.00032 -0.00011 -0.00009 -0.00020 -2.44669 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000090 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-2.066410D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0163 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4453 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0148 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0163 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0148 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.2102 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 106.6239 -DE/DX = 0.0008 ! ! A3 A(3,2,5) 106.7211 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 111.2102 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 106.7212 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 106.624 -DE/DX = 0.0008 ! ! D1 D(1,2,3,4) -12.0001 -DE/DX = -0.0022 ! ! D2 D(1,2,3,6) 103.9133 -DE/DX = -0.001 ! ! D3 D(5,2,3,4) 103.9132 -DE/DX = -0.001 ! ! D4 D(5,2,3,6) -140.1734 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00255459 RMS(Int)= 0.00290561 Iteration 2 RMS(Cart)= 0.00001564 RMS(Int)= 0.00290558 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00290558 Iteration 1 RMS(Cart)= 0.00106006 RMS(Int)= 0.00120965 Iteration 2 RMS(Cart)= 0.00044115 RMS(Int)= 0.00134873 Iteration 3 RMS(Cart)= 0.00018383 RMS(Int)= 0.00147560 Iteration 4 RMS(Cart)= 0.00007665 RMS(Int)= 0.00153731 Iteration 5 RMS(Cart)= 0.00003196 RMS(Int)= 0.00156436 Iteration 6 RMS(Cart)= 0.00001333 RMS(Int)= 0.00157585 Iteration 7 RMS(Cart)= 0.00000556 RMS(Int)= 0.00158068 Iteration 8 RMS(Cart)= 0.00000232 RMS(Int)= 0.00158270 Iteration 9 RMS(Cart)= 0.00000097 RMS(Int)= 0.00158355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.270699 -0.631653 1.477590 2 7 0 0.222057 -0.367609 0.628821 3 7 0 1.428002 0.367609 0.935737 4 1 0 1.455061 0.631652 1.916800 5 1 0 -0.388840 0.273068 0.132769 6 1 0 2.201709 -0.273067 0.792067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016335 0.000000 3 N 2.043945 1.445354 0.000000 4 H 2.183366 2.043945 1.016334 0.000000 5 H 1.625122 1.014756 1.988620 2.590621 0.000000 6 H 2.590623 1.988620 1.014756 1.625122 2.728347 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.8204716 24.3206815 23.8358903 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3763280963 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.83D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000286 -0.003041 -0.001115 Rot= 1.000000 0.000200 0.000000 -0.000786 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912146941 A.U. after 8 cycles NFock= 8 Conv=0.85D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001170846 -0.002199968 0.000211220 2 7 -0.002522717 0.003010184 -0.000129782 3 7 0.002277835 -0.003010266 0.001092057 4 1 -0.001129499 0.002199945 -0.000373994 5 1 -0.000046885 -0.000024670 -0.000437631 6 1 0.000250419 0.000024774 -0.000361869 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010266 RMS 0.001559635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002703878 RMS 0.000958430 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 350 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45279 R2 -0.00118 0.24858 R3 0.00050 -0.00874 0.43879 R4 0.00727 -0.00117 0.00050 0.45279 R5 0.00050 -0.00875 -0.00674 0.00050 0.43878 A1 -0.00639 0.04449 -0.00100 -0.00640 -0.00100 A2 0.00456 -0.02313 0.01268 0.00456 0.01269 A3 0.00914 0.05965 0.00825 0.00915 0.00825 A4 -0.00639 0.04450 -0.00100 -0.00640 -0.00100 A5 0.00914 0.05964 0.00825 0.00915 0.00825 A6 0.00456 -0.02314 0.01268 0.00456 0.01269 D1 -0.00984 -0.03319 0.00239 -0.00984 0.00240 D2 0.00032 -0.00110 0.00159 0.00032 0.00159 D3 0.00032 -0.00111 0.00159 0.00031 0.00159 D4 0.01047 0.03098 0.00079 0.01047 0.00078 A1 A2 A3 A4 A5 A1 0.16518 A2 -0.01757 0.12628 A3 -0.01440 -0.03956 0.16922 A4 0.00518 -0.01758 -0.01440 0.16518 A5 -0.01441 -0.03957 0.00923 -0.01441 0.16923 A6 -0.01757 -0.03372 -0.03957 -0.01757 -0.03958 D1 0.00575 -0.01175 -0.00803 0.00575 -0.00803 D2 0.00384 -0.00423 0.00285 0.00384 0.00285 D3 0.00385 -0.00423 0.00285 0.00385 0.00285 D4 0.00194 0.00328 0.01373 0.00193 0.01373 A6 D1 D2 D3 D4 A6 0.12627 D1 -0.01174 0.01777 D2 -0.00423 0.00001 0.00354 D3 -0.00423 0.00002 0.00124 0.00354 D4 0.00328 -0.01544 0.00247 0.00247 0.02268 ITU= 0 Eigenvalues --- 0.02211 0.05500 0.11928 0.16000 0.16000 Eigenvalues --- 0.19836 0.34057 0.43408 0.44553 0.44553 Eigenvalues --- 0.462651000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13329189D-05 EMin= 2.21070256D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00396787 RMS(Int)= 0.00001623 Iteration 2 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000404 Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92059 0.00018 0.00000 -0.00006 -0.00006 1.92053 R2 2.73132 0.00084 0.00000 0.00118 0.00118 2.73251 R3 1.91761 0.00023 0.00000 0.00014 0.00014 1.91775 R4 1.92059 0.00018 0.00000 -0.00006 -0.00006 1.92053 R5 1.91761 0.00023 0.00000 0.00014 0.00014 1.91776 A1 1.93836 0.00049 0.00000 0.00130 0.00129 1.93966 A2 1.85500 0.00097 0.00000 0.00446 0.00445 1.85945 A3 1.85974 0.00062 0.00000 0.00187 0.00186 1.86160 A4 1.93836 0.00049 0.00000 0.00130 0.00130 1.93966 A5 1.85974 0.00062 0.00000 0.00187 0.00186 1.86160 A6 1.85500 0.00097 0.00000 0.00446 0.00445 1.85945 D1 -0.19199 -0.00270 0.00000 0.00000 0.00000 -0.19199 D2 1.82100 -0.00095 0.00000 0.00702 0.00702 1.82802 D3 1.82100 -0.00095 0.00000 0.00702 0.00702 1.82802 D4 -2.44920 0.00081 0.00000 0.01404 0.01404 -2.43515 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.007371 0.001800 NO RMS Displacement 0.003967 0.001200 NO Predicted change in Energy=-5.636300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.273216 -0.631246 1.478757 2 7 0 0.220784 -0.366971 0.630821 3 7 0 1.428163 0.366971 0.938103 4 1 0 1.456713 0.631245 1.919027 5 1 0 -0.387937 0.271297 0.128869 6 1 0 2.202781 -0.271296 0.788209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016302 0.000000 3 N 2.045344 1.445980 0.000000 4 H 2.186407 2.045344 1.016302 0.000000 5 H 1.627864 1.014832 1.990536 2.595566 0.000000 6 H 2.595569 1.990537 1.014832 1.627866 2.727811 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.9028118 24.2997530 23.7966210 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3600025159 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.87D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000699 0.001122 0.002750 Rot= 1.000000 -0.000074 0.000000 0.000290 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912152533 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001145596 -0.001909110 0.000072707 2 7 -0.001698966 0.002868708 -0.000215858 3 7 0.001595458 -0.002868684 0.000622688 4 1 -0.001041087 0.001909010 -0.000483631 5 1 0.000000808 0.000003803 0.000002337 6 1 -0.000001809 -0.000003725 0.000001757 ------------------------------------------------------------------- Cartesian Forces: Max 0.002868708 RMS 0.001338524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002328538 RMS 0.000786596 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 350 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.59D-06 DEPred=-5.64D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 8.4853D-01 5.5903D-02 Trust test= 9.92D-01 RLast= 1.86D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45277 R2 -0.00131 0.24791 R3 0.00047 -0.00891 0.43874 R4 0.00724 -0.00130 0.00047 0.45277 R5 0.00047 -0.00892 -0.00679 0.00047 0.43873 A1 -0.00636 0.04463 -0.00096 -0.00637 -0.00097 A2 0.00455 -0.02318 0.01267 0.00455 0.01267 A3 0.00916 0.05974 0.00828 0.00917 0.00828 A4 -0.00636 0.04463 -0.00096 -0.00637 -0.00096 A5 0.00917 0.05973 0.00828 0.00917 0.00828 A6 0.00455 -0.02319 0.01267 0.00455 0.01268 D1 -0.00982 -0.03309 0.00242 -0.00982 0.00242 D2 0.00032 -0.00110 0.00159 0.00032 0.00159 D3 0.00032 -0.00110 0.00159 0.00032 0.00159 D4 0.01046 0.03089 0.00077 0.01046 0.00076 A1 A2 A3 A4 A5 A1 0.16525 A2 -0.01753 0.12629 A3 -0.01431 -0.03952 0.16933 A4 0.00525 -0.01753 -0.01431 0.16525 A5 -0.01432 -0.03952 0.00934 -0.01432 0.16934 A6 -0.01752 -0.03372 -0.03953 -0.01753 -0.03953 D1 0.00566 -0.01176 -0.00813 0.00566 -0.00813 D2 0.00386 -0.00423 0.00287 0.00386 0.00287 D3 0.00386 -0.00423 0.00286 0.00386 0.00286 D4 0.00206 0.00331 0.01386 0.00206 0.01386 A6 D1 D2 D3 D4 A6 0.12628 D1 -0.01176 0.01781 D2 -0.00423 0.00000 0.00354 D3 -0.00423 0.00000 0.00125 0.00355 D4 0.00331 -0.01551 0.00249 0.00249 0.02279 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02231 0.05459 0.11899 0.16000 0.16000 Eigenvalues --- 0.19830 0.34042 0.43405 0.44553 0.44553 Eigenvalues --- 0.462581000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.23097859D-02 Quartic linear search produced a step of -0.00804. Iteration 1 RMS(Cart)= 0.00006095 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92053 0.00000 0.00000 0.00001 0.00001 1.92054 R2 2.73251 0.00000 -0.00001 0.00009 0.00008 2.73259 R3 1.91775 0.00000 -0.00000 0.00001 0.00001 1.91776 R4 1.92053 0.00000 0.00000 0.00001 0.00001 1.92054 R5 1.91776 0.00000 -0.00000 0.00001 0.00001 1.91776 A1 1.93966 0.00034 -0.00001 -0.00005 -0.00006 1.93960 A2 1.85945 0.00079 -0.00004 0.00001 -0.00003 1.85942 A3 1.86160 0.00037 -0.00001 -0.00005 -0.00006 1.86154 A4 1.93966 0.00034 -0.00001 -0.00005 -0.00006 1.93960 A5 1.86160 0.00037 -0.00001 -0.00005 -0.00006 1.86154 A6 1.85945 0.00079 -0.00004 0.00001 -0.00003 1.85942 D1 -0.19199 -0.00233 -0.00000 0.00000 0.00000 -0.19199 D2 1.82802 -0.00100 -0.00006 -0.00004 -0.00010 1.82792 D3 1.82802 -0.00100 -0.00006 -0.00004 -0.00010 1.82792 D4 -2.43515 0.00033 -0.00011 -0.00009 -0.00020 -2.43535 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000089 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-2.193971D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0163 -DE/DX = 0.0 ! ! R2 R(2,3) 1.446 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0148 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0163 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0148 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.1342 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 106.5387 -DE/DX = 0.0008 ! ! A3 A(3,2,5) 106.6619 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 111.1342 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 106.6619 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 106.5388 -DE/DX = 0.0008 ! ! D1 D(1,2,3,4) -11.0001 -DE/DX = -0.0023 ! ! D2 D(1,2,3,6) 104.7381 -DE/DX = -0.001 ! ! D3 D(5,2,3,4) 104.7379 -DE/DX = -0.001 ! ! D4 D(5,2,3,6) -139.5239 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00254796 RMS(Int)= 0.00290827 Iteration 2 RMS(Cart)= 0.00001564 RMS(Int)= 0.00290824 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00290824 Iteration 1 RMS(Cart)= 0.00105926 RMS(Int)= 0.00121296 Iteration 2 RMS(Cart)= 0.00044162 RMS(Int)= 0.00135250 Iteration 3 RMS(Cart)= 0.00018436 RMS(Int)= 0.00148003 Iteration 4 RMS(Cart)= 0.00007701 RMS(Int)= 0.00154219 Iteration 5 RMS(Cart)= 0.00003217 RMS(Int)= 0.00156948 Iteration 6 RMS(Cart)= 0.00001344 RMS(Int)= 0.00158110 Iteration 7 RMS(Cart)= 0.00000562 RMS(Int)= 0.00158599 Iteration 8 RMS(Cart)= 0.00000235 RMS(Int)= 0.00158805 Iteration 9 RMS(Cart)= 0.00000098 RMS(Int)= 0.00158890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.273266 -0.626088 1.479602 2 7 0 0.222228 -0.369153 0.630277 3 7 0 1.427155 0.369152 0.936934 4 1 0 1.456353 0.626088 1.919794 5 1 0 -0.387148 0.269126 0.129123 6 1 0 2.201966 -0.269124 0.788056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016308 0.000000 3 N 2.043630 1.446023 0.000000 4 H 2.180205 2.043630 1.016307 0.000000 5 H 1.624244 1.014836 1.988532 2.594690 0.000000 6 H 2.594693 1.988533 1.014837 1.624245 2.725328 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.7638622 24.3226701 23.8115155 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3686373219 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.81D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000277 -0.003058 -0.001078 Rot= 1.000000 0.000201 0.000000 -0.000790 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912075951 A.U. after 8 cycles NFock= 8 Conv=0.84D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001213773 -0.002267887 0.000239602 2 7 -0.002587924 0.003113635 -0.000159036 3 7 0.002349086 -0.003113734 0.001097503 4 1 -0.001180745 0.002267899 -0.000369596 5 1 -0.000043722 -0.000028310 -0.000441605 6 1 0.000249533 0.000028396 -0.000366867 ------------------------------------------------------------------- Cartesian Forces: Max 0.003113734 RMS 0.001608638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002787354 RMS 0.000986087 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 351 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45277 R2 -0.00131 0.24791 R3 0.00047 -0.00891 0.43874 R4 0.00724 -0.00130 0.00047 0.45277 R5 0.00047 -0.00892 -0.00679 0.00047 0.43873 A1 -0.00636 0.04463 -0.00096 -0.00637 -0.00097 A2 0.00455 -0.02318 0.01267 0.00455 0.01267 A3 0.00916 0.05974 0.00828 0.00917 0.00828 A4 -0.00636 0.04463 -0.00096 -0.00637 -0.00096 A5 0.00917 0.05973 0.00828 0.00917 0.00828 A6 0.00455 -0.02319 0.01267 0.00455 0.01268 D1 -0.00982 -0.03309 0.00242 -0.00982 0.00242 D2 0.00032 -0.00110 0.00159 0.00032 0.00159 D3 0.00032 -0.00110 0.00159 0.00032 0.00159 D4 0.01046 0.03089 0.00077 0.01046 0.00076 A1 A2 A3 A4 A5 A1 0.16525 A2 -0.01753 0.12629 A3 -0.01431 -0.03952 0.16933 A4 0.00525 -0.01753 -0.01431 0.16525 A5 -0.01432 -0.03952 0.00934 -0.01432 0.16934 A6 -0.01752 -0.03372 -0.03953 -0.01753 -0.03953 D1 0.00566 -0.01176 -0.00813 0.00566 -0.00813 D2 0.00386 -0.00423 0.00287 0.00386 0.00287 D3 0.00386 -0.00423 0.00286 0.00386 0.00286 D4 0.00206 0.00331 0.01386 0.00206 0.01386 A6 D1 D2 D3 D4 A6 0.12628 D1 -0.01176 0.01781 D2 -0.00423 0.00000 0.00354 D3 -0.00423 0.00000 0.00125 0.00355 D4 0.00331 -0.01551 0.00249 0.00249 0.02279 ITU= 0 Eigenvalues --- 0.02235 0.05524 0.11879 0.16000 0.16000 Eigenvalues --- 0.19835 0.34046 0.43403 0.44553 0.44553 Eigenvalues --- 0.462591000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.14693934D-05 EMin= 2.23545781D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00397171 RMS(Int)= 0.00001628 Iteration 2 RMS(Cart)= 0.00001355 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92054 0.00018 0.00000 -0.00006 -0.00006 1.92048 R2 2.73259 0.00084 0.00000 0.00119 0.00119 2.73378 R3 1.91776 0.00023 0.00000 0.00014 0.00014 1.91790 R4 1.92054 0.00018 0.00000 -0.00006 -0.00006 1.92048 R5 1.91776 0.00023 0.00000 0.00014 0.00014 1.91791 A1 1.93704 0.00049 0.00000 0.00127 0.00127 1.93831 A2 1.85349 0.00101 0.00000 0.00450 0.00449 1.85798 A3 1.85871 0.00064 0.00000 0.00187 0.00186 1.86057 A4 1.93704 0.00049 0.00000 0.00127 0.00127 1.93831 A5 1.85871 0.00064 0.00000 0.00187 0.00186 1.86057 A6 1.85349 0.00101 0.00000 0.00450 0.00449 1.85798 D1 -0.17454 -0.00279 0.00000 0.00000 0.00000 -0.17453 D2 1.83541 -0.00098 0.00000 0.00704 0.00704 1.84245 D3 1.83540 -0.00098 0.00000 0.00703 0.00704 1.84244 D4 -2.43784 0.00082 0.00000 0.01407 0.01407 -2.42376 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.007367 0.001800 NO RMS Displacement 0.003971 0.001200 NO Predicted change in Energy=-5.703476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.275768 -0.625658 1.480779 2 7 0 0.220945 -0.368505 0.632271 3 7 0 1.427329 0.368504 0.939299 4 1 0 1.457988 0.625658 1.922024 5 1 0 -0.386220 0.267341 0.125225 6 1 0 2.203015 -0.267340 0.784188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016277 0.000000 3 N 2.045017 1.446655 0.000000 4 H 2.183208 2.045018 1.016276 0.000000 5 H 1.627014 1.014912 1.990455 2.599612 0.000000 6 H 2.599615 1.990456 1.014912 1.627016 2.724749 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.8438329 24.3018520 23.7721251 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3522597125 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.84D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000698 0.001141 0.002745 Rot= 1.000000 -0.000075 0.000000 0.000295 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912081610 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001185767 -0.001974899 0.000095968 2 7 -0.001758823 0.002963778 -0.000244070 3 7 0.001661524 -0.002963765 0.000626502 4 1 -0.001087476 0.001974830 -0.000482436 5 1 0.000000825 0.000003854 0.000002309 6 1 -0.000001816 -0.000003798 0.000001727 ------------------------------------------------------------------- Cartesian Forces: Max 0.002963778 RMS 0.001384536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002408100 RMS 0.000814005 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 351 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.66D-06 DEPred=-5.70D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 8.4853D-01 5.6058D-02 Trust test= 9.92D-01 RLast= 1.87D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45274 R2 -0.00144 0.24725 R3 0.00044 -0.00908 0.43870 R4 0.00722 -0.00143 0.00044 0.45274 R5 0.00044 -0.00909 -0.00683 0.00043 0.43869 A1 -0.00633 0.04476 -0.00093 -0.00634 -0.00093 A2 0.00454 -0.02324 0.01266 0.00454 0.01266 A3 0.00919 0.05982 0.00830 0.00919 0.00830 A4 -0.00633 0.04476 -0.00093 -0.00634 -0.00093 A5 0.00919 0.05982 0.00830 0.00919 0.00830 A6 0.00454 -0.02325 0.01266 0.00454 0.01266 D1 -0.00980 -0.03299 0.00244 -0.00980 0.00244 D2 0.00032 -0.00110 0.00159 0.00032 0.00159 D3 0.00032 -0.00110 0.00159 0.00032 0.00159 D4 0.01044 0.03079 0.00075 0.01044 0.00074 A1 A2 A3 A4 A5 A1 0.16531 A2 -0.01748 0.12630 A3 -0.01422 -0.03947 0.16944 A4 0.00531 -0.01749 -0.01422 0.16531 A5 -0.01423 -0.03948 0.00945 -0.01423 0.16945 A6 -0.01748 -0.03371 -0.03948 -0.01748 -0.03949 D1 0.00557 -0.01178 -0.00822 0.00557 -0.00823 D2 0.00387 -0.00422 0.00289 0.00387 0.00289 D3 0.00388 -0.00422 0.00288 0.00388 0.00288 D4 0.00218 0.00334 0.01399 0.00218 0.01399 A6 D1 D2 D3 D4 A6 0.12628 D1 -0.01178 0.01785 D2 -0.00422 -0.00001 0.00355 D3 -0.00422 -0.00001 0.00125 0.00355 D4 0.00334 -0.01558 0.00251 0.00251 0.02289 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02256 0.05483 0.11849 0.16000 0.16000 Eigenvalues --- 0.19830 0.34033 0.43400 0.44553 0.44553 Eigenvalues --- 0.462521000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.25555265D-02 Quartic linear search produced a step of -0.00792. Iteration 1 RMS(Cart)= 0.00006071 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92048 0.00000 0.00000 0.00001 0.00001 1.92049 R2 2.73378 0.00000 -0.00001 0.00009 0.00008 2.73386 R3 1.91790 0.00000 -0.00000 0.00001 0.00001 1.91791 R4 1.92048 0.00000 0.00000 0.00001 0.00001 1.92049 R5 1.91791 0.00000 -0.00000 0.00001 0.00001 1.91791 A1 1.93831 0.00035 -0.00001 -0.00005 -0.00006 1.93825 A2 1.85798 0.00082 -0.00004 0.00001 -0.00003 1.85795 A3 1.86057 0.00039 -0.00001 -0.00005 -0.00006 1.86051 A4 1.93831 0.00035 -0.00001 -0.00005 -0.00006 1.93825 A5 1.86057 0.00039 -0.00001 -0.00005 -0.00006 1.86051 A6 1.85798 0.00082 -0.00004 0.00001 -0.00003 1.85796 D1 -0.17453 -0.00241 -0.00000 0.00000 0.00000 -0.17453 D2 1.84245 -0.00103 -0.00006 -0.00004 -0.00010 1.84235 D3 1.84244 -0.00103 -0.00006 -0.00004 -0.00010 1.84234 D4 -2.42376 0.00034 -0.00011 -0.00009 -0.00020 -2.42396 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000090 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-2.316906D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0163 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4467 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0149 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0163 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0149 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.0568 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 106.4545 -DE/DX = 0.0008 ! ! A3 A(3,2,5) 106.6029 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 111.0569 -DE/DX = 0.0003 ! ! A5 A(2,3,6) 106.603 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 106.4546 -DE/DX = 0.0008 ! ! D1 D(1,2,3,4) -10.0001 -DE/DX = -0.0024 ! ! D2 D(1,2,3,6) 105.5644 -DE/DX = -0.001 ! ! D3 D(5,2,3,4) 105.5641 -DE/DX = -0.001 ! ! D4 D(5,2,3,6) -138.8715 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00254144 RMS(Int)= 0.00291093 Iteration 2 RMS(Cart)= 0.00001564 RMS(Int)= 0.00291090 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00291090 Iteration 1 RMS(Cart)= 0.00105849 RMS(Int)= 0.00121627 Iteration 2 RMS(Cart)= 0.00044210 RMS(Int)= 0.00135625 Iteration 3 RMS(Cart)= 0.00018489 RMS(Int)= 0.00148445 Iteration 4 RMS(Cart)= 0.00007737 RMS(Int)= 0.00154705 Iteration 5 RMS(Cart)= 0.00003238 RMS(Int)= 0.00157460 Iteration 6 RMS(Cart)= 0.00001355 RMS(Int)= 0.00158635 Iteration 7 RMS(Cart)= 0.00000567 RMS(Int)= 0.00159130 Iteration 8 RMS(Cart)= 0.00000238 RMS(Int)= 0.00159338 Iteration 9 RMS(Cart)= 0.00000099 RMS(Int)= 0.00159426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.275846 -0.620510 1.481570 2 7 0 0.222392 -0.370693 0.631758 3 7 0 1.426303 0.370692 0.938157 4 1 0 1.457679 0.620509 1.922756 5 1 0 -0.385431 0.265155 0.125495 6 1 0 2.202193 -0.265154 0.784048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016282 0.000000 3 N 2.043304 1.446698 0.000000 4 H 2.177127 2.043304 1.016282 0.000000 5 H 1.623376 1.014916 1.988451 2.598745 0.000000 6 H 2.598748 1.988453 1.014916 1.623378 2.722264 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.7065108 24.3244259 23.7872038 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3608827390 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.78D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000268 -0.003075 -0.001041 Rot= 1.000000 0.000202 -0.000000 -0.000794 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912002577 A.U. after 8 cycles NFock= 8 Conv=0.84D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001253642 -0.002330642 0.000269236 2 7 -0.002648358 0.003209118 -0.000189127 3 7 0.002416545 -0.003209230 0.001099933 4 1 -0.001229904 0.002330695 -0.000362650 5 1 -0.000040504 -0.000031973 -0.000445540 6 1 0.000248579 0.000032032 -0.000371852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003209230 RMS 0.001654141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002864758 RMS 0.001011861 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 352 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45274 R2 -0.00144 0.24725 R3 0.00044 -0.00908 0.43870 R4 0.00722 -0.00143 0.00044 0.45274 R5 0.00044 -0.00909 -0.00683 0.00043 0.43869 A1 -0.00633 0.04476 -0.00093 -0.00634 -0.00093 A2 0.00454 -0.02324 0.01266 0.00454 0.01266 A3 0.00919 0.05982 0.00830 0.00919 0.00830 A4 -0.00633 0.04476 -0.00093 -0.00634 -0.00093 A5 0.00919 0.05982 0.00830 0.00919 0.00830 A6 0.00454 -0.02325 0.01266 0.00454 0.01266 D1 -0.00980 -0.03299 0.00244 -0.00980 0.00244 D2 0.00032 -0.00110 0.00159 0.00032 0.00159 D3 0.00032 -0.00110 0.00159 0.00032 0.00159 D4 0.01044 0.03079 0.00075 0.01044 0.00074 A1 A2 A3 A4 A5 A1 0.16531 A2 -0.01748 0.12630 A3 -0.01422 -0.03947 0.16944 A4 0.00531 -0.01749 -0.01422 0.16531 A5 -0.01423 -0.03948 0.00945 -0.01423 0.16945 A6 -0.01748 -0.03371 -0.03948 -0.01748 -0.03949 D1 0.00557 -0.01178 -0.00822 0.00557 -0.00823 D2 0.00387 -0.00422 0.00289 0.00387 0.00289 D3 0.00388 -0.00422 0.00288 0.00388 0.00288 D4 0.00218 0.00334 0.01399 0.00218 0.01399 A6 D1 D2 D3 D4 A6 0.12628 D1 -0.01178 0.01785 D2 -0.00422 -0.00001 0.00355 D3 -0.00422 -0.00001 0.00125 0.00355 D4 0.00334 -0.01558 0.00251 0.00251 0.02289 ITU= 0 Eigenvalues --- 0.02260 0.05548 0.11829 0.16000 0.16000 Eigenvalues --- 0.19835 0.34036 0.43398 0.44553 0.44553 Eigenvalues --- 0.462521000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.16062176D-05 EMin= 2.26011338D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00397585 RMS(Int)= 0.00001634 Iteration 2 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000396 Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92050 0.00018 0.00000 -0.00006 -0.00006 1.92044 R2 2.73386 0.00084 0.00000 0.00120 0.00120 2.73507 R3 1.91791 0.00023 0.00000 0.00014 0.00014 1.91805 R4 1.92049 0.00018 0.00000 -0.00006 -0.00006 1.92044 R5 1.91791 0.00023 0.00000 0.00014 0.00014 1.91805 A1 1.93569 0.00050 0.00000 0.00125 0.00124 1.93694 A2 1.85200 0.00104 0.00000 0.00454 0.00453 1.85653 A3 1.85768 0.00065 0.00000 0.00187 0.00187 1.85955 A4 1.93569 0.00050 0.00000 0.00125 0.00124 1.93694 A5 1.85768 0.00065 0.00000 0.00187 0.00187 1.85955 A6 1.85200 0.00104 0.00000 0.00454 0.00453 1.85653 D1 -0.15708 -0.00286 0.00000 0.00000 0.00000 -0.15708 D2 1.84984 -0.00102 0.00000 0.00705 0.00705 1.85689 D3 1.84983 -0.00102 0.00000 0.00705 0.00705 1.85689 D4 -2.42643 0.00083 0.00000 0.01410 0.01411 -2.41233 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.007364 0.001800 NO RMS Displacement 0.003975 0.001200 NO Predicted change in Energy=-5.770900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.278333 -0.620055 1.482760 2 7 0 0.221099 -0.370036 0.633746 3 7 0 1.426488 0.370034 0.940521 4 1 0 1.459294 0.620055 1.924990 5 1 0 -0.384479 0.263357 0.121599 6 1 0 2.203219 -0.263355 0.780170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016252 0.000000 3 N 2.044680 1.447335 0.000000 4 H 2.180090 2.044681 1.016251 0.000000 5 H 1.626175 1.014990 1.990381 2.603642 0.000000 6 H 2.603646 1.990382 1.014991 1.626177 2.721640 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.7840921 24.3037315 23.7477030 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3444590564 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.82D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000697 0.001160 0.002741 Rot= 1.000000 -0.000076 0.000000 0.000300 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.912008305 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001222898 -0.002035549 0.000120334 2 7 -0.001814133 0.003050818 -0.000272995 3 7 0.001723936 -0.003050818 0.000627513 4 1 -0.001131724 0.002035523 -0.000478824 5 1 0.000000841 0.000003895 0.000002274 6 1 -0.000001819 -0.000003869 0.000001699 ------------------------------------------------------------------- Cartesian Forces: Max 0.003050818 RMS 0.001426986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002481576 RMS 0.000839390 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 352 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.73D-06 DEPred=-5.77D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 8.4853D-01 5.6217D-02 Trust test= 9.93D-01 RLast= 1.87D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45272 R2 -0.00157 0.24660 R3 0.00040 -0.00925 0.43866 R4 0.00719 -0.00156 0.00040 0.45272 R5 0.00040 -0.00925 -0.00687 0.00040 0.43865 A1 -0.00630 0.04489 -0.00089 -0.00631 -0.00089 A2 0.00453 -0.02330 0.01264 0.00453 0.01265 A3 0.00921 0.05990 0.00833 0.00921 0.00833 A4 -0.00630 0.04490 -0.00089 -0.00630 -0.00089 A5 0.00921 0.05990 0.00833 0.00921 0.00833 A6 0.00453 -0.02331 0.01265 0.00453 0.01265 D1 -0.00979 -0.03289 0.00246 -0.00979 0.00247 D2 0.00032 -0.00110 0.00159 0.00032 0.00159 D3 0.00032 -0.00110 0.00160 0.00032 0.00160 D4 0.01043 0.03069 0.00073 0.01043 0.00072 A1 A2 A3 A4 A5 A1 0.16538 A2 -0.01744 0.12631 A3 -0.01413 -0.03943 0.16955 A4 0.00538 -0.01744 -0.01414 0.16538 A5 -0.01414 -0.03943 0.00956 -0.01414 0.16956 A6 -0.01743 -0.03370 -0.03944 -0.01743 -0.03944 D1 0.00547 -0.01180 -0.00832 0.00547 -0.00832 D2 0.00389 -0.00421 0.00290 0.00389 0.00290 D3 0.00389 -0.00422 0.00290 0.00389 0.00290 D4 0.00231 0.00337 0.01412 0.00231 0.01413 A6 D1 D2 D3 D4 A6 0.12629 D1 -0.01180 0.01790 D2 -0.00421 -0.00003 0.00355 D3 -0.00422 -0.00002 0.00125 0.00355 D4 0.00337 -0.01565 0.00253 0.00252 0.02299 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02280 0.05507 0.11799 0.16000 0.16000 Eigenvalues --- 0.19829 0.34023 0.43395 0.44553 0.44553 Eigenvalues --- 0.462461000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.28001691D-02 Quartic linear search produced a step of -0.00780. Iteration 1 RMS(Cart)= 0.00006041 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92044 0.00000 0.00000 0.00001 0.00001 1.92044 R2 2.73507 0.00000 -0.00001 0.00009 0.00008 2.73515 R3 1.91805 0.00000 -0.00000 0.00001 0.00001 1.91806 R4 1.92044 0.00000 0.00000 0.00001 0.00001 1.92044 R5 1.91805 0.00000 -0.00000 0.00001 0.00001 1.91806 A1 1.93694 0.00036 -0.00001 -0.00005 -0.00006 1.93687 A2 1.85653 0.00085 -0.00004 0.00001 -0.00003 1.85650 A3 1.85955 0.00040 -0.00001 -0.00005 -0.00006 1.85949 A4 1.93694 0.00036 -0.00001 -0.00005 -0.00006 1.93687 A5 1.85955 0.00040 -0.00001 -0.00005 -0.00006 1.85949 A6 1.85653 0.00085 -0.00004 0.00001 -0.00003 1.85651 D1 -0.15708 -0.00248 -0.00000 0.00000 0.00000 -0.15708 D2 1.85689 -0.00107 -0.00006 -0.00004 -0.00010 1.85679 D3 1.85689 -0.00107 -0.00006 -0.00004 -0.00010 1.85679 D4 -2.41233 0.00035 -0.00011 -0.00009 -0.00020 -2.41252 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000090 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-2.435219D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0163 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4473 -DE/DX = 0.0 ! ! R3 R(2,5) 1.015 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0163 -DE/DX = 0.0 ! ! R5 R(3,6) 1.015 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.9782 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 106.3713 -DE/DX = 0.0008 ! ! A3 A(3,2,5) 106.5443 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 110.9783 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 106.5444 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 106.3715 -DE/DX = 0.0008 ! ! D1 D(1,2,3,4) -9.0001 -DE/DX = -0.0025 ! ! D2 D(1,2,3,6) 106.3921 -DE/DX = -0.0011 ! ! D3 D(5,2,3,4) 106.3917 -DE/DX = -0.0011 ! ! D4 D(5,2,3,6) -138.2161 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00253503 RMS(Int)= 0.00291357 Iteration 2 RMS(Cart)= 0.00001564 RMS(Int)= 0.00291354 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00291354 Iteration 1 RMS(Cart)= 0.00105775 RMS(Int)= 0.00121957 Iteration 2 RMS(Cart)= 0.00044259 RMS(Int)= 0.00136000 Iteration 3 RMS(Cart)= 0.00018543 RMS(Int)= 0.00148885 Iteration 4 RMS(Cart)= 0.00007773 RMS(Int)= 0.00155191 Iteration 5 RMS(Cart)= 0.00003259 RMS(Int)= 0.00157971 Iteration 6 RMS(Cart)= 0.00001367 RMS(Int)= 0.00159159 Iteration 7 RMS(Cart)= 0.00000573 RMS(Int)= 0.00159660 Iteration 8 RMS(Cart)= 0.00000240 RMS(Int)= 0.00159872 Iteration 9 RMS(Cart)= 0.00000101 RMS(Int)= 0.00159960 Iteration 10 RMS(Cart)= 0.00000042 RMS(Int)= 0.00159998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.278440 -0.614916 1.483497 2 7 0 0.222548 -0.372231 0.633265 3 7 0 1.425445 0.372230 0.939406 4 1 0 1.459036 0.614916 1.925689 5 1 0 -0.383690 0.261156 0.121885 6 1 0 2.202390 -0.261155 0.780045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016257 0.000000 3 N 2.042968 1.447379 0.000000 4 H 2.174130 2.042968 1.016257 0.000000 5 H 1.622518 1.014995 1.988378 2.602785 0.000000 6 H 2.602789 1.988380 1.014995 1.622521 2.719152 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.6483948 24.3259623 23.7629686 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3530713263 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.76D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000258 -0.003092 -0.001005 Rot= 1.000000 0.000203 -0.000000 -0.000799 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911926987 A.U. after 8 cycles NFock= 8 Conv=0.84D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001290452 -0.002388273 0.000299982 2 7 -0.002704088 0.003296687 -0.000219892 3 7 0.002480196 -0.003296806 0.001099524 4 1 -0.001276908 0.002388370 -0.000353277 5 1 -0.000037235 -0.000035662 -0.000449479 6 1 0.000247583 0.000035684 -0.000376859 ------------------------------------------------------------------- Cartesian Forces: Max 0.003296806 RMS 0.001696170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002936164 RMS 0.001035765 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 353 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45272 R2 -0.00157 0.24660 R3 0.00040 -0.00925 0.43866 R4 0.00719 -0.00156 0.00040 0.45272 R5 0.00040 -0.00925 -0.00687 0.00040 0.43865 A1 -0.00630 0.04489 -0.00089 -0.00631 -0.00089 A2 0.00453 -0.02330 0.01264 0.00453 0.01265 A3 0.00921 0.05990 0.00833 0.00921 0.00833 A4 -0.00630 0.04490 -0.00089 -0.00630 -0.00089 A5 0.00921 0.05990 0.00833 0.00921 0.00833 A6 0.00453 -0.02331 0.01265 0.00453 0.01265 D1 -0.00979 -0.03289 0.00246 -0.00979 0.00247 D2 0.00032 -0.00110 0.00159 0.00032 0.00159 D3 0.00032 -0.00110 0.00160 0.00032 0.00160 D4 0.01043 0.03069 0.00073 0.01043 0.00072 A1 A2 A3 A4 A5 A1 0.16538 A2 -0.01744 0.12631 A3 -0.01413 -0.03943 0.16955 A4 0.00538 -0.01744 -0.01414 0.16538 A5 -0.01414 -0.03943 0.00956 -0.01414 0.16956 A6 -0.01743 -0.03370 -0.03944 -0.01743 -0.03944 D1 0.00547 -0.01180 -0.00832 0.00547 -0.00832 D2 0.00389 -0.00421 0.00290 0.00389 0.00290 D3 0.00389 -0.00422 0.00290 0.00389 0.00290 D4 0.00231 0.00337 0.01412 0.00231 0.01413 A6 D1 D2 D3 D4 A6 0.12629 D1 -0.01180 0.01790 D2 -0.00421 -0.00003 0.00355 D3 -0.00422 -0.00002 0.00125 0.00355 D4 0.00337 -0.01565 0.00253 0.00252 0.02299 ITU= 0 Eigenvalues --- 0.02285 0.05572 0.11779 0.16000 0.16000 Eigenvalues --- 0.19834 0.34026 0.43393 0.44553 0.44553 Eigenvalues --- 0.462461000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17456586D-05 EMin= 2.28465845D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00398068 RMS(Int)= 0.00001640 Iteration 2 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92045 0.00019 0.00000 -0.00006 -0.00006 1.92039 R2 2.73515 0.00084 0.00000 0.00121 0.00121 2.73636 R3 1.91806 0.00023 0.00000 0.00014 0.00014 1.91820 R4 1.92045 0.00019 0.00000 -0.00006 -0.00006 1.92039 R5 1.91806 0.00023 0.00000 0.00014 0.00014 1.91820 A1 1.93432 0.00051 0.00000 0.00122 0.00122 1.93554 A2 1.85052 0.00107 0.00000 0.00459 0.00458 1.85510 A3 1.85666 0.00067 0.00000 0.00187 0.00187 1.85853 A4 1.93433 0.00051 0.00000 0.00122 0.00122 1.93554 A5 1.85666 0.00067 0.00000 0.00187 0.00187 1.85853 A6 1.85052 0.00107 0.00000 0.00459 0.00458 1.85510 D1 -0.13963 -0.00294 0.00000 0.00000 -0.00000 -0.13963 D2 1.86430 -0.00105 0.00000 0.00707 0.00707 1.87137 D3 1.86429 -0.00105 0.00000 0.00707 0.00707 1.87136 D4 -2.41497 0.00084 0.00000 0.01413 0.01414 -2.40083 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.007361 0.001800 NO RMS Displacement 0.003980 0.001200 NO Predicted change in Energy=-5.845839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.280913 -0.614437 1.484698 2 7 0 0.221246 -0.371563 0.635246 3 7 0 1.425642 0.371562 0.941769 4 1 0 1.460633 0.614438 1.927926 5 1 0 -0.382712 0.259344 0.117990 6 1 0 2.203393 -0.259342 0.776156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016228 0.000000 3 N 2.044332 1.448020 0.000000 4 H 2.177054 2.044333 1.016228 0.000000 5 H 1.625346 1.015068 1.990314 2.607658 0.000000 6 H 2.607661 1.990316 1.015068 1.625349 2.718484 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.7235861 24.3054011 23.7233629 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3366052213 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.79D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000696 0.001180 0.002737 Rot= 1.000000 -0.000078 0.000000 0.000305 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911932790 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001256987 -0.002091048 0.000145636 2 7 -0.001864816 0.003129852 -0.000302481 3 7 0.001782554 -0.003129867 0.000625816 4 1 -0.001173746 0.002091073 -0.000472940 5 1 0.000000859 0.000003928 0.000002268 6 1 -0.000001837 -0.000003939 0.000001701 ------------------------------------------------------------------- Cartesian Forces: Max 0.003129867 RMS 0.001465869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002548968 RMS 0.000862747 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 353 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.80D-06 DEPred=-5.85D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 8.4853D-01 5.6386D-02 Trust test= 9.93D-01 RLast= 1.88D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45269 R2 -0.00170 0.24596 R3 0.00037 -0.00941 0.43862 R4 0.00716 -0.00169 0.00037 0.45269 R5 0.00037 -0.00942 -0.00691 0.00037 0.43861 A1 -0.00627 0.04502 -0.00085 -0.00627 -0.00085 A2 0.00452 -0.02336 0.01263 0.00452 0.01263 A3 0.00923 0.05998 0.00835 0.00923 0.00835 A4 -0.00627 0.04503 -0.00085 -0.00627 -0.00085 A5 0.00923 0.05997 0.00835 0.00924 0.00835 A6 0.00452 -0.02337 0.01263 0.00452 0.01264 D1 -0.00977 -0.03279 0.00248 -0.00977 0.00249 D2 0.00032 -0.00110 0.00159 0.00032 0.00159 D3 0.00032 -0.00110 0.00160 0.00032 0.00160 D4 0.01041 0.03059 0.00071 0.01041 0.00070 A1 A2 A3 A4 A5 A1 0.16544 A2 -0.01739 0.12631 A3 -0.01405 -0.03938 0.16966 A4 0.00544 -0.01739 -0.01405 0.16544 A5 -0.01405 -0.03939 0.00966 -0.01405 0.16967 A6 -0.01738 -0.03369 -0.03939 -0.01739 -0.03940 D1 0.00538 -0.01182 -0.00842 0.00538 -0.00842 D2 0.00390 -0.00421 0.00292 0.00390 0.00292 D3 0.00391 -0.00421 0.00292 0.00391 0.00292 D4 0.00243 0.00340 0.01425 0.00243 0.01426 A6 D1 D2 D3 D4 A6 0.12630 D1 -0.01181 0.01794 D2 -0.00421 -0.00004 0.00355 D3 -0.00421 -0.00003 0.00125 0.00355 D4 0.00340 -0.01572 0.00254 0.00254 0.02310 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02304 0.05531 0.11749 0.16000 0.16000 Eigenvalues --- 0.19829 0.34013 0.43390 0.44553 0.44553 Eigenvalues --- 0.462391000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30439406D-02 Quartic linear search produced a step of -0.00723. Iteration 1 RMS(Cart)= 0.00005781 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92039 0.00000 0.00000 0.00001 0.00001 1.92040 R2 2.73636 0.00000 -0.00001 0.00009 0.00008 2.73644 R3 1.91820 0.00000 -0.00000 0.00001 0.00001 1.91821 R4 1.92039 0.00000 0.00000 0.00001 0.00001 1.92040 R5 1.91820 0.00000 -0.00000 0.00001 0.00001 1.91821 A1 1.93554 0.00037 -0.00001 -0.00005 -0.00006 1.93548 A2 1.85510 0.00087 -0.00003 0.00001 -0.00002 1.85507 A3 1.85853 0.00041 -0.00001 -0.00005 -0.00006 1.85847 A4 1.93554 0.00037 -0.00001 -0.00005 -0.00006 1.93548 A5 1.85853 0.00041 -0.00001 -0.00005 -0.00006 1.85847 A6 1.85510 0.00087 -0.00003 0.00001 -0.00002 1.85508 D1 -0.13963 -0.00255 0.00000 0.00000 0.00000 -0.13963 D2 1.87137 -0.00110 -0.00005 -0.00004 -0.00009 1.87127 D3 1.87136 -0.00110 -0.00005 -0.00004 -0.00009 1.87127 D4 -2.40083 0.00035 -0.00010 -0.00008 -0.00019 -2.40102 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000088 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.815470D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0162 -DE/DX = 0.0 ! ! R2 R(2,3) 1.448 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0151 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0162 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0151 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.8984 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 106.2893 -DE/DX = 0.0009 ! ! A3 A(3,2,5) 106.486 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 110.8985 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 106.4861 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 106.2895 -DE/DX = 0.0009 ! ! D1 D(1,2,3,4) -8.0001 -DE/DX = -0.0025 ! ! D2 D(1,2,3,6) 107.2214 -DE/DX = -0.0011 ! ! D3 D(5,2,3,4) 107.221 -DE/DX = -0.0011 ! ! D4 D(5,2,3,6) -137.5575 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00252869 RMS(Int)= 0.00291615 Iteration 2 RMS(Cart)= 0.00001564 RMS(Int)= 0.00291612 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00291612 Iteration 1 RMS(Cart)= 0.00105705 RMS(Int)= 0.00122286 Iteration 2 RMS(Cart)= 0.00044309 RMS(Int)= 0.00136373 Iteration 3 RMS(Cart)= 0.00018597 RMS(Int)= 0.00149326 Iteration 4 RMS(Cart)= 0.00007810 RMS(Int)= 0.00155676 Iteration 5 RMS(Cart)= 0.00003280 RMS(Int)= 0.00158481 Iteration 6 RMS(Cart)= 0.00001378 RMS(Int)= 0.00159682 Iteration 7 RMS(Cart)= 0.00000579 RMS(Int)= 0.00160190 Iteration 8 RMS(Cart)= 0.00000243 RMS(Int)= 0.00160404 Iteration 9 RMS(Cart)= 0.00000102 RMS(Int)= 0.00160495 Iteration 10 RMS(Cart)= 0.00000043 RMS(Int)= 0.00160532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.281049 -0.609307 1.485381 2 7 0 0.222697 -0.373765 0.634799 3 7 0 1.424581 0.373763 0.940683 4 1 0 1.460427 0.609307 1.928591 5 1 0 -0.381921 0.257128 0.118290 6 1 0 2.202555 -0.257127 0.776041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016234 0.000000 3 N 2.042620 1.448063 0.000000 4 H 2.171220 2.042622 1.016233 0.000000 5 H 1.621673 1.015072 1.988312 2.606812 0.000000 6 H 2.606815 1.988314 1.015073 1.621676 2.715992 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.5896707 24.3273108 23.7388274 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3452204533 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.73D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000248 -0.003108 -0.000966 Rot= 1.000000 0.000204 -0.000000 -0.000803 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911849381 A.U. after 8 cycles NFock= 8 Conv=0.84D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001324087 -0.002440589 0.000331628 2 7 -0.002754818 0.003375892 -0.000251404 3 7 0.002539815 -0.003376012 0.001096073 4 1 -0.001321555 0.002440730 -0.000341604 5 1 -0.000034038 -0.000039266 -0.000453124 6 1 0.000246508 0.000039247 -0.000381568 ------------------------------------------------------------------- Cartesian Forces: Max 0.003376012 RMS 0.001734524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003001316 RMS 0.001057679 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 354 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45269 R2 -0.00170 0.24596 R3 0.00037 -0.00941 0.43862 R4 0.00716 -0.00169 0.00037 0.45269 R5 0.00037 -0.00942 -0.00691 0.00037 0.43861 A1 -0.00627 0.04502 -0.00085 -0.00627 -0.00085 A2 0.00452 -0.02336 0.01263 0.00452 0.01263 A3 0.00923 0.05998 0.00835 0.00923 0.00835 A4 -0.00627 0.04503 -0.00085 -0.00627 -0.00085 A5 0.00923 0.05997 0.00835 0.00924 0.00835 A6 0.00452 -0.02337 0.01263 0.00452 0.01264 D1 -0.00977 -0.03279 0.00248 -0.00977 0.00249 D2 0.00032 -0.00110 0.00159 0.00032 0.00159 D3 0.00032 -0.00110 0.00160 0.00032 0.00160 D4 0.01041 0.03059 0.00071 0.01041 0.00070 A1 A2 A3 A4 A5 A1 0.16544 A2 -0.01739 0.12631 A3 -0.01405 -0.03938 0.16966 A4 0.00544 -0.01739 -0.01405 0.16544 A5 -0.01405 -0.03939 0.00966 -0.01405 0.16967 A6 -0.01738 -0.03369 -0.03939 -0.01739 -0.03940 D1 0.00538 -0.01182 -0.00842 0.00538 -0.00842 D2 0.00390 -0.00421 0.00292 0.00390 0.00292 D3 0.00391 -0.00421 0.00292 0.00391 0.00292 D4 0.00243 0.00340 0.01425 0.00243 0.01426 A6 D1 D2 D3 D4 A6 0.12630 D1 -0.01181 0.01794 D2 -0.00421 -0.00004 0.00355 D3 -0.00421 -0.00003 0.00125 0.00355 D4 0.00340 -0.01572 0.00254 0.00254 0.02310 ITU= 0 Eigenvalues --- 0.02309 0.05595 0.11729 0.16000 0.16000 Eigenvalues --- 0.19834 0.34016 0.43388 0.44553 0.44553 Eigenvalues --- 0.462401000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.18700396D-05 EMin= 2.30911230D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00398220 RMS(Int)= 0.00001642 Iteration 2 RMS(Cart)= 0.00001365 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92040 0.00019 0.00000 -0.00005 -0.00005 1.92035 R2 2.73644 0.00083 0.00000 0.00122 0.00122 2.73767 R3 1.91821 0.00023 0.00000 0.00014 0.00014 1.91835 R4 1.92040 0.00019 0.00000 -0.00005 -0.00005 1.92035 R5 1.91821 0.00023 0.00000 0.00014 0.00014 1.91835 A1 1.93293 0.00051 0.00000 0.00119 0.00119 1.93412 A2 1.84907 0.00110 0.00000 0.00463 0.00462 1.85368 A3 1.85565 0.00068 0.00000 0.00187 0.00187 1.85752 A4 1.93294 0.00051 0.00000 0.00119 0.00119 1.93413 A5 1.85565 0.00068 0.00000 0.00187 0.00187 1.85752 A6 1.84907 0.00110 0.00000 0.00463 0.00462 1.85369 D1 -0.12217 -0.00300 0.00000 0.00000 -0.00000 -0.12217 D2 1.87879 -0.00107 0.00000 0.00708 0.00708 1.88587 D3 1.87878 -0.00107 0.00000 0.00708 0.00708 1.88586 D4 -2.40345 0.00085 0.00000 0.01416 0.01416 -2.38929 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.007362 0.001800 NO RMS Displacement 0.003982 0.001200 NO Predicted change in Energy=-5.907497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.283504 -0.608805 1.486595 2 7 0 0.221385 -0.373088 0.636772 3 7 0 1.424790 0.373086 0.943043 4 1 0 1.462003 0.608805 1.930831 5 1 0 -0.380920 0.255303 0.114400 6 1 0 2.203535 -0.255301 0.772145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016205 0.000000 3 N 2.043974 1.448710 0.000000 4 H 2.174101 2.043975 1.016205 0.000000 5 H 1.624528 1.015145 1.990254 2.611656 0.000000 6 H 2.611660 1.990256 1.015145 1.624531 2.715281 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.6622126 24.3068506 23.6991037 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3286925569 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.77D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000694 0.001198 0.002730 Rot= 1.000000 -0.000079 0.000000 0.000310 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911855247 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001288046 -0.002141451 0.000171719 2 7 -0.001910701 0.003201247 -0.000332265 3 7 0.001837099 -0.003201277 0.000621562 4 1 -0.001213483 0.002141532 -0.000464922 5 1 0.000000910 0.000003888 0.000002237 6 1 -0.000001872 -0.000003938 0.000001669 ------------------------------------------------------------------- Cartesian Forces: Max 0.003201277 RMS 0.001501256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002610378 RMS 0.000884108 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 354 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.87D-06 DEPred=-5.91D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 8.4853D-01 5.6505D-02 Trust test= 9.93D-01 RLast= 1.88D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45266 R2 -0.00182 0.24539 R3 0.00034 -0.00956 0.43858 R4 0.00714 -0.00181 0.00034 0.45266 R5 0.00034 -0.00956 -0.00695 0.00034 0.43857 A1 -0.00624 0.04516 -0.00081 -0.00624 -0.00081 A2 0.00451 -0.02342 0.01262 0.00451 0.01262 A3 0.00925 0.06006 0.00837 0.00925 0.00838 A4 -0.00624 0.04516 -0.00081 -0.00624 -0.00081 A5 0.00925 0.06006 0.00838 0.00926 0.00838 A6 0.00451 -0.02342 0.01262 0.00451 0.01262 D1 -0.00975 -0.03270 0.00250 -0.00975 0.00251 D2 0.00032 -0.00110 0.00159 0.00032 0.00159 D3 0.00032 -0.00110 0.00160 0.00032 0.00160 D4 0.01040 0.03051 0.00069 0.01039 0.00068 A1 A2 A3 A4 A5 A1 0.16550 A2 -0.01734 0.12632 A3 -0.01396 -0.03934 0.16976 A4 0.00550 -0.01735 -0.01396 0.16550 A5 -0.01397 -0.03934 0.00977 -0.01397 0.16977 A6 -0.01734 -0.03369 -0.03935 -0.01734 -0.03935 D1 0.00528 -0.01184 -0.00851 0.00528 -0.00851 D2 0.00391 -0.00420 0.00294 0.00391 0.00294 D3 0.00392 -0.00421 0.00293 0.00392 0.00293 D4 0.00255 0.00343 0.01438 0.00255 0.01438 A6 D1 D2 D3 D4 A6 0.12631 D1 -0.01183 0.01799 D2 -0.00420 -0.00005 0.00355 D3 -0.00421 -0.00005 0.00125 0.00356 D4 0.00342 -0.01578 0.00256 0.00256 0.02320 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02328 0.05555 0.11702 0.16000 0.16000 Eigenvalues --- 0.19829 0.34008 0.43385 0.44553 0.44553 Eigenvalues --- 0.462331000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.32787955D-02 Quartic linear search produced a step of -0.00708. Iteration 1 RMS(Cart)= 0.00005652 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92035 0.00000 0.00000 0.00001 0.00001 1.92036 R2 2.73767 0.00000 -0.00001 0.00009 0.00008 2.73774 R3 1.91835 0.00000 -0.00000 0.00001 0.00001 1.91835 R4 1.92035 0.00000 0.00000 0.00001 0.00001 1.92036 R5 1.91835 0.00000 -0.00000 0.00001 0.00001 1.91835 A1 1.93412 0.00038 -0.00001 -0.00005 -0.00006 1.93406 A2 1.85368 0.00090 -0.00003 0.00001 -0.00002 1.85366 A3 1.85752 0.00042 -0.00001 -0.00005 -0.00006 1.85746 A4 1.93413 0.00038 -0.00001 -0.00005 -0.00006 1.93407 A5 1.85752 0.00042 -0.00001 -0.00005 -0.00006 1.85746 A6 1.85369 0.00090 -0.00003 0.00001 -0.00002 1.85367 D1 -0.12217 -0.00261 0.00000 0.00000 0.00000 -0.12217 D2 1.88587 -0.00113 -0.00005 -0.00004 -0.00009 1.88578 D3 1.88586 -0.00113 -0.00005 -0.00004 -0.00009 1.88577 D4 -2.38929 0.00036 -0.00010 -0.00008 -0.00018 -2.38947 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-1.936921D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0162 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4487 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0151 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0162 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0151 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.8172 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 106.2083 -DE/DX = 0.0009 ! ! A3 A(3,2,5) 106.428 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 110.8173 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 106.4281 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 106.2086 -DE/DX = 0.0009 ! ! D1 D(1,2,3,4) -7.0001 -DE/DX = -0.0026 ! ! D2 D(1,2,3,6) 108.0522 -DE/DX = -0.0011 ! ! D3 D(5,2,3,4) 108.0517 -DE/DX = -0.0011 ! ! D4 D(5,2,3,6) -136.896 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00252252 RMS(Int)= 0.00291877 Iteration 2 RMS(Cart)= 0.00001563 RMS(Int)= 0.00291874 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00291874 Iteration 1 RMS(Cart)= 0.00105638 RMS(Int)= 0.00122614 Iteration 2 RMS(Cart)= 0.00044360 RMS(Int)= 0.00136746 Iteration 3 RMS(Cart)= 0.00018652 RMS(Int)= 0.00149764 Iteration 4 RMS(Cart)= 0.00007847 RMS(Int)= 0.00156160 Iteration 5 RMS(Cart)= 0.00003302 RMS(Int)= 0.00158990 Iteration 6 RMS(Cart)= 0.00001389 RMS(Int)= 0.00160204 Iteration 7 RMS(Cart)= 0.00000585 RMS(Int)= 0.00160719 Iteration 8 RMS(Cart)= 0.00000246 RMS(Int)= 0.00160936 Iteration 9 RMS(Cart)= 0.00000104 RMS(Int)= 0.00161028 Iteration 10 RMS(Cart)= 0.00000044 RMS(Int)= 0.00161066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.283670 -0.603684 1.487223 2 7 0 0.222839 -0.375295 0.636358 3 7 0 1.423711 0.375293 0.941984 4 1 0 1.461848 0.603685 1.931462 5 1 0 -0.380128 0.253073 0.114715 6 1 0 2.202689 -0.253072 0.772044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016211 0.000000 3 N 2.042262 1.448752 0.000000 4 H 2.168392 2.042263 1.016211 0.000000 5 H 1.620838 1.015149 1.988253 2.610819 0.000000 6 H 2.610822 1.988255 1.015149 1.620841 2.712786 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.5300833 24.3284519 23.7147894 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3373207266 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.70D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000239 -0.003123 -0.000928 Rot= 1.000000 0.000205 -0.000000 -0.000807 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911769913 A.U. after 8 cycles NFock= 8 Conv=0.84D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001354740 -0.002487932 0.000364074 2 7 -0.002801040 0.003447533 -0.000283128 3 7 0.002595579 -0.003447647 0.001090286 4 1 -0.001363972 0.002488112 -0.000327807 5 1 -0.000030705 -0.000042954 -0.000456937 6 1 0.000245397 0.000042888 -0.000386488 ------------------------------------------------------------------- Cartesian Forces: Max 0.003447647 RMS 0.001769538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003060719 RMS 0.001077781 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 355 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45266 R2 -0.00182 0.24539 R3 0.00034 -0.00956 0.43858 R4 0.00714 -0.00181 0.00034 0.45266 R5 0.00034 -0.00956 -0.00695 0.00034 0.43857 A1 -0.00624 0.04516 -0.00081 -0.00624 -0.00081 A2 0.00451 -0.02342 0.01262 0.00451 0.01262 A3 0.00925 0.06006 0.00837 0.00925 0.00838 A4 -0.00624 0.04516 -0.00081 -0.00624 -0.00081 A5 0.00925 0.06006 0.00838 0.00926 0.00838 A6 0.00451 -0.02342 0.01262 0.00451 0.01262 D1 -0.00975 -0.03270 0.00250 -0.00975 0.00251 D2 0.00032 -0.00110 0.00159 0.00032 0.00159 D3 0.00032 -0.00110 0.00160 0.00032 0.00160 D4 0.01040 0.03051 0.00069 0.01039 0.00068 A1 A2 A3 A4 A5 A1 0.16550 A2 -0.01734 0.12632 A3 -0.01396 -0.03934 0.16976 A4 0.00550 -0.01735 -0.01396 0.16550 A5 -0.01397 -0.03934 0.00977 -0.01397 0.16977 A6 -0.01734 -0.03369 -0.03935 -0.01734 -0.03935 D1 0.00528 -0.01184 -0.00851 0.00528 -0.00851 D2 0.00391 -0.00420 0.00294 0.00391 0.00294 D3 0.00392 -0.00421 0.00293 0.00392 0.00293 D4 0.00255 0.00343 0.01438 0.00255 0.01438 A6 D1 D2 D3 D4 A6 0.12631 D1 -0.01183 0.01799 D2 -0.00420 -0.00005 0.00355 D3 -0.00421 -0.00005 0.00125 0.00356 D4 0.00342 -0.01578 0.00256 0.00256 0.02320 ITU= 0 Eigenvalues --- 0.02333 0.05619 0.11681 0.16000 0.16000 Eigenvalues --- 0.19834 0.34011 0.43384 0.44553 0.44553 Eigenvalues --- 0.462331000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20073110D-05 EMin= 2.33267099D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00398743 RMS(Int)= 0.00001649 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92036 0.00019 0.00000 -0.00005 -0.00005 1.92031 R2 2.73775 0.00083 0.00000 0.00123 0.00123 2.73897 R3 1.91835 0.00023 0.00000 0.00014 0.00014 1.91849 R4 1.92036 0.00019 0.00000 -0.00005 -0.00005 1.92031 R5 1.91835 0.00023 0.00000 0.00014 0.00014 1.91849 A1 1.93152 0.00052 0.00000 0.00117 0.00116 1.93269 A2 1.84763 0.00113 0.00000 0.00467 0.00466 1.85229 A3 1.85464 0.00069 0.00000 0.00188 0.00187 1.85651 A4 1.93153 0.00052 0.00000 0.00117 0.00116 1.93269 A5 1.85464 0.00069 0.00000 0.00188 0.00187 1.85652 A6 1.84764 0.00113 0.00000 0.00467 0.00466 1.85230 D1 -0.10472 -0.00306 0.00000 0.00000 -0.00000 -0.10472 D2 1.89330 -0.00110 0.00000 0.00710 0.00710 1.90040 D3 1.89329 -0.00110 0.00000 0.00709 0.00710 1.90039 D4 -2.39188 0.00086 0.00000 0.01419 0.01420 -2.37768 Item Value Threshold Converged? Maximum Force 0.000829 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.007383 0.001800 NO RMS Displacement 0.003987 0.001200 NO Predicted change in Energy=-5.975607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.286109 -0.603157 1.488449 2 7 0 0.221517 -0.374608 0.638325 3 7 0 1.423931 0.374606 0.944344 4 1 0 1.463405 0.603157 1.933705 5 1 0 -0.379100 0.251233 0.110827 6 1 0 2.203645 -0.251231 0.768137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016184 0.000000 3 N 2.043602 1.449403 0.000000 4 H 2.171231 2.043604 1.016184 0.000000 5 H 1.623721 1.015221 1.990200 2.615638 0.000000 6 H 2.615641 1.990202 1.015221 1.623725 2.712029 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.6002199 24.3081669 23.6749975 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3207717687 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.74D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000693 0.001218 0.002725 Rot= 1.000000 -0.000080 0.000000 0.000315 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911775847 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001316044 -0.002186798 0.000198467 2 7 -0.001952663 0.003264173 -0.000362483 3 7 0.001888407 -0.003264218 0.000615053 4 1 -0.001250852 0.002186935 -0.000454855 5 1 0.000000855 0.000003961 0.000002164 6 1 -0.000001791 -0.000004053 0.000001654 ------------------------------------------------------------------- Cartesian Forces: Max 0.003264218 RMS 0.001533085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002665826 RMS 0.000903474 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 355 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.93D-06 DEPred=-5.98D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 8.4853D-01 5.6679D-02 Trust test= 9.93D-01 RLast= 1.89D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45264 R2 -0.00195 0.24475 R3 0.00031 -0.00972 0.43854 R4 0.00711 -0.00195 0.00030 0.45264 R5 0.00031 -0.00972 -0.00699 0.00030 0.43853 A1 -0.00621 0.04529 -0.00078 -0.00621 -0.00078 A2 0.00450 -0.02348 0.01260 0.00450 0.01261 A3 0.00927 0.06012 0.00840 0.00927 0.00840 A4 -0.00621 0.04529 -0.00077 -0.00621 -0.00078 A5 0.00927 0.06012 0.00840 0.00927 0.00840 A6 0.00450 -0.02349 0.01260 0.00450 0.01261 D1 -0.00974 -0.03260 0.00252 -0.00974 0.00253 D2 0.00032 -0.00110 0.00159 0.00032 0.00159 D3 0.00032 -0.00110 0.00160 0.00032 0.00160 D4 0.01038 0.03040 0.00067 0.01038 0.00066 A1 A2 A3 A4 A5 A1 0.16556 A2 -0.01730 0.12633 A3 -0.01388 -0.03929 0.16987 A4 0.00556 -0.01730 -0.01388 0.16556 A5 -0.01389 -0.03929 0.00987 -0.01388 0.16988 A6 -0.01729 -0.03368 -0.03930 -0.01729 -0.03930 D1 0.00519 -0.01186 -0.00861 0.00519 -0.00861 D2 0.00393 -0.00420 0.00295 0.00393 0.00295 D3 0.00394 -0.00420 0.00295 0.00394 0.00295 D4 0.00267 0.00346 0.01450 0.00268 0.01451 A6 D1 D2 D3 D4 A6 0.12631 D1 -0.01185 0.01804 D2 -0.00420 -0.00006 0.00356 D3 -0.00420 -0.00006 0.00126 0.00356 D4 0.00345 -0.01586 0.00257 0.00257 0.02330 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02352 0.05578 0.11652 0.16000 0.16000 Eigenvalues --- 0.19829 0.33997 0.43381 0.44553 0.44553 Eigenvalues --- 0.462271000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.35207484D-02 Quartic linear search produced a step of -0.00693. Iteration 1 RMS(Cart)= 0.00005690 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92031 0.00000 0.00000 0.00001 0.00001 1.92032 R2 2.73897 0.00000 -0.00001 0.00009 0.00008 2.73906 R3 1.91849 0.00000 -0.00000 0.00001 0.00001 1.91850 R4 1.92031 0.00000 0.00000 0.00001 0.00001 1.92032 R5 1.91849 0.00000 -0.00000 0.00001 0.00001 1.91850 A1 1.93269 0.00038 -0.00001 -0.00005 -0.00006 1.93262 A2 1.85229 0.00092 -0.00003 0.00001 -0.00002 1.85227 A3 1.85651 0.00043 -0.00001 -0.00005 -0.00006 1.85645 A4 1.93269 0.00038 -0.00001 -0.00005 -0.00006 1.93263 A5 1.85652 0.00043 -0.00001 -0.00005 -0.00006 1.85646 A6 1.85230 0.00092 -0.00003 0.00001 -0.00002 1.85227 D1 -0.10472 -0.00267 0.00000 0.00000 0.00000 -0.10472 D2 1.90040 -0.00115 -0.00005 -0.00004 -0.00009 1.90031 D3 1.90039 -0.00115 -0.00005 -0.00004 -0.00009 1.90030 D4 -2.37768 0.00036 -0.00010 -0.00008 -0.00018 -2.37786 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-1.955339D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0162 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4494 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0152 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0162 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0152 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.7348 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 106.1285 -DE/DX = 0.0009 ! ! A3 A(3,2,5) 106.3704 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 110.735 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 106.3706 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 106.1288 -DE/DX = 0.0009 ! ! D1 D(1,2,3,4) -6.0001 -DE/DX = -0.0027 ! ! D2 D(1,2,3,6) 108.8847 -DE/DX = -0.0012 ! ! D3 D(5,2,3,4) 108.8842 -DE/DX = -0.0012 ! ! D4 D(5,2,3,6) -136.231 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00251647 RMS(Int)= 0.00292138 Iteration 2 RMS(Cart)= 0.00001562 RMS(Int)= 0.00292135 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00292135 Iteration 1 RMS(Cart)= 0.00105575 RMS(Int)= 0.00122942 Iteration 2 RMS(Cart)= 0.00044413 RMS(Int)= 0.00137117 Iteration 3 RMS(Cart)= 0.00018707 RMS(Int)= 0.00150202 Iteration 4 RMS(Cart)= 0.00007884 RMS(Int)= 0.00156643 Iteration 5 RMS(Cart)= 0.00003323 RMS(Int)= 0.00159498 Iteration 6 RMS(Cart)= 0.00001401 RMS(Int)= 0.00160725 Iteration 7 RMS(Cart)= 0.00000591 RMS(Int)= 0.00161247 Iteration 8 RMS(Cart)= 0.00000249 RMS(Int)= 0.00161467 Iteration 9 RMS(Cart)= 0.00000105 RMS(Int)= 0.00161560 Iteration 10 RMS(Cart)= 0.00000044 RMS(Int)= 0.00161599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.286304 -0.598047 1.489022 2 7 0 0.222973 -0.376822 0.637942 3 7 0 1.422836 0.376819 0.943311 4 1 0 1.463302 0.598048 1.934301 5 1 0 -0.378309 0.248991 0.111159 6 1 0 2.202791 -0.248989 0.768051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016189 0.000000 3 N 2.041892 1.449447 0.000000 4 H 2.165649 2.041895 1.016189 0.000000 5 H 1.620014 1.015225 1.988201 2.614808 0.000000 6 H 2.614811 1.988202 1.015225 1.620018 2.709533 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.4696248 24.3293725 23.6908340 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3293620728 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.68D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000229 -0.003139 -0.000891 Rot= 1.000000 0.000206 -0.000000 -0.000811 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911688762 A.U. after 8 cycles NFock= 8 Conv=0.84D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001382370 -0.002530176 0.000397120 2 7 -0.002842083 0.003511789 -0.000314949 3 7 0.002646844 -0.003511890 0.001081943 4 1 -0.001404025 0.002530388 -0.000312041 5 1 -0.000027240 -0.000046733 -0.000460671 6 1 0.000244134 0.000046622 -0.000391402 ------------------------------------------------------------------- Cartesian Forces: Max 0.003511890 RMS 0.001801097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003114221 RMS 0.001095958 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 356 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45264 R2 -0.00195 0.24475 R3 0.00031 -0.00972 0.43854 R4 0.00711 -0.00195 0.00030 0.45264 R5 0.00031 -0.00972 -0.00699 0.00030 0.43853 A1 -0.00621 0.04529 -0.00078 -0.00621 -0.00078 A2 0.00450 -0.02348 0.01260 0.00450 0.01261 A3 0.00927 0.06012 0.00840 0.00927 0.00840 A4 -0.00621 0.04529 -0.00077 -0.00621 -0.00078 A5 0.00927 0.06012 0.00840 0.00927 0.00840 A6 0.00450 -0.02349 0.01260 0.00450 0.01261 D1 -0.00974 -0.03260 0.00252 -0.00974 0.00253 D2 0.00032 -0.00110 0.00159 0.00032 0.00159 D3 0.00032 -0.00110 0.00160 0.00032 0.00160 D4 0.01038 0.03040 0.00067 0.01038 0.00066 A1 A2 A3 A4 A5 A1 0.16556 A2 -0.01730 0.12633 A3 -0.01388 -0.03929 0.16987 A4 0.00556 -0.01730 -0.01388 0.16556 A5 -0.01389 -0.03929 0.00987 -0.01388 0.16988 A6 -0.01729 -0.03368 -0.03930 -0.01729 -0.03930 D1 0.00519 -0.01186 -0.00861 0.00519 -0.00861 D2 0.00393 -0.00420 0.00295 0.00393 0.00295 D3 0.00394 -0.00420 0.00295 0.00394 0.00295 D4 0.00267 0.00346 0.01450 0.00268 0.01451 A6 D1 D2 D3 D4 A6 0.12631 D1 -0.01185 0.01804 D2 -0.00420 -0.00006 0.00356 D3 -0.00420 -0.00006 0.00126 0.00356 D4 0.00345 -0.01586 0.00257 0.00257 0.02330 ITU= 0 Eigenvalues --- 0.02357 0.05642 0.11631 0.16000 0.16000 Eigenvalues --- 0.19834 0.34000 0.43379 0.44553 0.44553 Eigenvalues --- 0.462271000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21446692D-05 EMin= 2.35694484D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00399307 RMS(Int)= 0.00001656 Iteration 2 RMS(Cart)= 0.00001375 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000381 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92032 0.00019 0.00000 -0.00005 -0.00005 1.92027 R2 2.73906 0.00082 0.00000 0.00123 0.00123 2.74029 R3 1.91850 0.00023 0.00000 0.00013 0.00013 1.91863 R4 1.92032 0.00019 0.00000 -0.00005 -0.00005 1.92027 R5 1.91850 0.00023 0.00000 0.00013 0.00013 1.91863 A1 1.93009 0.00052 0.00000 0.00114 0.00114 1.93123 A2 1.84622 0.00116 0.00000 0.00471 0.00470 1.85092 A3 1.85364 0.00070 0.00000 0.00188 0.00188 1.85552 A4 1.93009 0.00052 0.00000 0.00114 0.00114 1.93123 A5 1.85364 0.00070 0.00000 0.00188 0.00188 1.85552 A6 1.84622 0.00116 0.00000 0.00471 0.00470 1.85092 D1 -0.08727 -0.00311 0.00000 0.00000 -0.00000 -0.08727 D2 1.90784 -0.00112 0.00000 0.00711 0.00712 1.91495 D3 1.90783 -0.00112 0.00000 0.00711 0.00712 1.91494 D4 -2.38025 0.00087 0.00000 0.01423 0.01423 -2.36602 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.007404 0.001800 NO RMS Displacement 0.003993 0.001200 NO Predicted change in Energy=-6.043820D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.288727 -0.597494 1.490260 2 7 0 0.221643 -0.376124 0.639903 3 7 0 1.423067 0.376122 0.945670 4 1 0 1.464838 0.597495 1.936548 5 1 0 -0.377255 0.247134 0.107272 6 1 0 2.203723 -0.247133 0.764133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016164 0.000000 3 N 2.043219 1.450100 0.000000 4 H 2.168446 2.043222 1.016164 0.000000 5 H 1.622926 1.015296 1.990152 2.619600 0.000000 6 H 2.619603 1.990154 1.015296 1.622930 2.708728 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.5373702 24.3092846 23.6509924 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3128034589 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.71D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000692 0.001237 0.002721 Rot= 1.000000 -0.000081 0.000000 0.000320 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911694765 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001341048 -0.002227094 0.000225687 2 7 -0.001989799 0.003319586 -0.000392716 3 7 0.001935482 -0.003319644 0.000606229 4 1 -0.001285820 0.002227283 -0.000442935 5 1 0.000000856 0.000003971 0.000002107 6 1 -0.000001767 -0.000004101 0.000001627 ------------------------------------------------------------------- Cartesian Forces: Max 0.003319644 RMS 0.001561453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002715367 RMS 0.000920860 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 356 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.00D-06 DEPred=-6.04D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 8.4853D-01 5.6860D-02 Trust test= 9.93D-01 RLast= 1.90D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45261 R2 -0.00209 0.24412 R3 0.00027 -0.00988 0.43850 R4 0.00708 -0.00208 0.00027 0.45261 R5 0.00027 -0.00988 -0.00703 0.00027 0.43849 A1 -0.00618 0.04542 -0.00074 -0.00618 -0.00074 A2 0.00448 -0.02354 0.01259 0.00449 0.01259 A3 0.00928 0.06018 0.00842 0.00929 0.00842 A4 -0.00617 0.04542 -0.00074 -0.00618 -0.00074 A5 0.00929 0.06018 0.00842 0.00929 0.00842 A6 0.00448 -0.02355 0.01259 0.00449 0.01260 D1 -0.00972 -0.03251 0.00255 -0.00972 0.00255 D2 0.00032 -0.00111 0.00159 0.00032 0.00159 D3 0.00032 -0.00111 0.00160 0.00032 0.00160 D4 0.01036 0.03029 0.00064 0.01036 0.00064 A1 A2 A3 A4 A5 A1 0.16561 A2 -0.01725 0.12633 A3 -0.01380 -0.03924 0.16997 A4 0.00561 -0.01725 -0.01380 0.16561 A5 -0.01380 -0.03925 0.00998 -0.01380 0.16998 A6 -0.01724 -0.03367 -0.03925 -0.01724 -0.03926 D1 0.00510 -0.01188 -0.00870 0.00509 -0.00870 D2 0.00394 -0.00420 0.00296 0.00394 0.00297 D3 0.00395 -0.00420 0.00296 0.00395 0.00296 D4 0.00280 0.00349 0.01463 0.00280 0.01463 A6 D1 D2 D3 D4 A6 0.12632 D1 -0.01188 0.01809 D2 -0.00420 -0.00007 0.00356 D3 -0.00420 -0.00007 0.00126 0.00356 D4 0.00349 -0.01593 0.00258 0.00258 0.02339 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02376 0.05602 0.11602 0.16000 0.16000 Eigenvalues --- 0.19829 0.33986 0.43376 0.44553 0.44553 Eigenvalues --- 0.462201000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.37622887D-02 Quartic linear search produced a step of -0.00678. Iteration 1 RMS(Cart)= 0.00005646 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92027 0.00000 0.00000 0.00001 0.00001 1.92028 R2 2.74029 0.00000 -0.00001 0.00009 0.00008 2.74037 R3 1.91863 0.00000 -0.00000 0.00001 0.00001 1.91864 R4 1.92027 0.00000 0.00000 0.00001 0.00001 1.92028 R5 1.91863 0.00000 -0.00000 0.00001 0.00001 1.91864 A1 1.93123 0.00039 -0.00001 -0.00006 -0.00006 1.93116 A2 1.85092 0.00094 -0.00003 0.00001 -0.00002 1.85090 A3 1.85552 0.00043 -0.00001 -0.00005 -0.00006 1.85546 A4 1.93123 0.00039 -0.00001 -0.00006 -0.00006 1.93117 A5 1.85552 0.00043 -0.00001 -0.00005 -0.00006 1.85546 A6 1.85092 0.00094 -0.00003 0.00001 -0.00002 1.85090 D1 -0.08727 -0.00272 0.00000 0.00000 0.00000 -0.08727 D2 1.91495 -0.00117 -0.00005 -0.00004 -0.00009 1.91486 D3 1.91494 -0.00117 -0.00005 -0.00004 -0.00009 1.91485 D4 -2.36602 0.00037 -0.00010 -0.00008 -0.00018 -2.36620 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-2.016829D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0162 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4501 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0153 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0162 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0153 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.6512 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 106.0498 -DE/DX = 0.0009 ! ! A3 A(3,2,5) 106.3132 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 110.6514 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 106.3134 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 106.0501 -DE/DX = 0.0009 ! ! D1 D(1,2,3,4) -5.0001 -DE/DX = -0.0027 ! ! D2 D(1,2,3,6) 109.7188 -DE/DX = -0.0012 ! ! D3 D(5,2,3,4) 109.7182 -DE/DX = -0.0012 ! ! D4 D(5,2,3,6) -135.563 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00251055 RMS(Int)= 0.00292397 Iteration 2 RMS(Cart)= 0.00001562 RMS(Int)= 0.00292395 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00292395 Iteration 1 RMS(Cart)= 0.00105516 RMS(Int)= 0.00123268 Iteration 2 RMS(Cart)= 0.00044466 RMS(Int)= 0.00137488 Iteration 3 RMS(Cart)= 0.00018762 RMS(Int)= 0.00150638 Iteration 4 RMS(Cart)= 0.00007921 RMS(Int)= 0.00157124 Iteration 5 RMS(Cart)= 0.00003345 RMS(Int)= 0.00160005 Iteration 6 RMS(Cart)= 0.00001413 RMS(Int)= 0.00161245 Iteration 7 RMS(Cart)= 0.00000597 RMS(Int)= 0.00161773 Iteration 8 RMS(Cart)= 0.00000252 RMS(Int)= 0.00161997 Iteration 9 RMS(Cart)= 0.00000106 RMS(Int)= 0.00162091 Iteration 10 RMS(Cart)= 0.00000045 RMS(Int)= 0.00162131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.288951 -0.592395 1.490778 2 7 0 0.223100 -0.378344 0.639552 3 7 0 1.421955 0.378341 0.944665 4 1 0 1.464787 0.592396 1.937110 5 1 0 -0.376462 0.244880 0.107621 6 1 0 2.202861 -0.244878 0.764060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016169 0.000000 3 N 2.041511 1.450144 0.000000 4 H 2.162993 2.041513 1.016169 0.000000 5 H 1.619201 1.015300 1.988155 2.618778 0.000000 6 H 2.618780 1.988157 1.015300 1.619205 2.706230 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.4084303 24.3301325 23.6670139 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3213795944 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.65D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000220 -0.003155 -0.000853 Rot= 1.000000 0.000207 -0.000000 -0.000815 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911606104 A.U. after 8 cycles NFock= 8 Conv=0.84D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001406946 -0.002567390 0.000430636 2 7 -0.002878539 0.003568212 -0.000346896 3 7 0.002694142 -0.003568294 0.001071305 4 1 -0.001441630 0.002567624 -0.000294398 5 1 -0.000023765 -0.000050493 -0.000464363 6 1 0.000242844 0.000050341 -0.000396284 ------------------------------------------------------------------- Cartesian Forces: Max 0.003568294 RMS 0.001829218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003161891 RMS 0.001112269 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 357 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45261 R2 -0.00209 0.24412 R3 0.00027 -0.00988 0.43850 R4 0.00708 -0.00208 0.00027 0.45261 R5 0.00027 -0.00988 -0.00703 0.00027 0.43849 A1 -0.00618 0.04542 -0.00074 -0.00618 -0.00074 A2 0.00448 -0.02354 0.01259 0.00449 0.01259 A3 0.00928 0.06018 0.00842 0.00929 0.00842 A4 -0.00617 0.04542 -0.00074 -0.00618 -0.00074 A5 0.00929 0.06018 0.00842 0.00929 0.00842 A6 0.00448 -0.02355 0.01259 0.00449 0.01260 D1 -0.00972 -0.03251 0.00255 -0.00972 0.00255 D2 0.00032 -0.00111 0.00159 0.00032 0.00159 D3 0.00032 -0.00111 0.00160 0.00032 0.00160 D4 0.01036 0.03029 0.00064 0.01036 0.00064 A1 A2 A3 A4 A5 A1 0.16561 A2 -0.01725 0.12633 A3 -0.01380 -0.03924 0.16997 A4 0.00561 -0.01725 -0.01380 0.16561 A5 -0.01380 -0.03925 0.00998 -0.01380 0.16998 A6 -0.01724 -0.03367 -0.03925 -0.01724 -0.03926 D1 0.00510 -0.01188 -0.00870 0.00509 -0.00870 D2 0.00394 -0.00420 0.00296 0.00394 0.00297 D3 0.00395 -0.00420 0.00296 0.00395 0.00296 D4 0.00280 0.00349 0.01463 0.00280 0.01463 A6 D1 D2 D3 D4 A6 0.12632 D1 -0.01188 0.01809 D2 -0.00420 -0.00007 0.00356 D3 -0.00420 -0.00007 0.00126 0.00356 D4 0.00349 -0.01593 0.00258 0.00258 0.02339 ITU= 0 Eigenvalues --- 0.02381 0.05665 0.11581 0.16000 0.16000 Eigenvalues --- 0.19834 0.33988 0.43374 0.44553 0.44553 Eigenvalues --- 0.462201000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.22820746D-05 EMin= 2.38117557D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00399849 RMS(Int)= 0.00001662 Iteration 2 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92028 0.00019 0.00000 -0.00005 -0.00005 1.92024 R2 2.74038 0.00082 0.00000 0.00124 0.00124 2.74162 R3 1.91864 0.00023 0.00000 0.00013 0.00013 1.91877 R4 1.92028 0.00019 0.00000 -0.00005 -0.00005 1.92024 R5 1.91864 0.00023 0.00000 0.00013 0.00013 1.91877 A1 1.92863 0.00053 0.00000 0.00112 0.00111 1.92975 A2 1.84482 0.00118 0.00000 0.00475 0.00474 1.84956 A3 1.85265 0.00070 0.00000 0.00188 0.00188 1.85452 A4 1.92864 0.00053 0.00000 0.00112 0.00111 1.92975 A5 1.85265 0.00070 0.00000 0.00188 0.00188 1.85453 A6 1.84483 0.00118 0.00000 0.00475 0.00474 1.84957 D1 -0.06981 -0.00316 0.00000 0.00000 0.00000 -0.06981 D2 1.92241 -0.00114 0.00000 0.00713 0.00713 1.92954 D3 1.92240 -0.00114 0.00000 0.00713 0.00713 1.92953 D4 -2.36857 0.00088 0.00000 0.01426 0.01427 -2.35430 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.007424 0.001800 NO RMS Displacement 0.003998 0.001200 NO Predicted change in Energy=-6.112133D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.291357 -0.591816 1.492029 2 7 0 0.221760 -0.377637 0.641507 3 7 0 1.422197 0.377634 0.947023 4 1 0 1.466303 0.591817 1.939359 5 1 0 -0.375382 0.243008 0.103736 6 1 0 2.203768 -0.243006 0.760132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016145 0.000000 3 N 2.042825 1.450800 0.000000 4 H 2.165746 2.042828 1.016145 0.000000 5 H 1.622143 1.015370 1.990112 2.623543 0.000000 6 H 2.623546 1.990113 1.015370 1.622147 2.705380 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.4736848 24.3102240 23.6271079 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3047991744 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.69D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000691 0.001256 0.002716 Rot= 1.000000 -0.000083 0.000000 0.000325 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911612176 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001363068 -0.002262392 0.000253231 2 7 -0.002022243 0.003367487 -0.000422844 3 7 0.001978387 -0.003367555 0.000595258 4 1 -0.001318326 0.002262624 -0.000429296 5 1 0.000000892 0.000003937 0.000002060 6 1 -0.000001777 -0.000004100 0.000001592 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367555 RMS 0.001586388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002759069 RMS 0.000936285 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 357 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.07D-06 DEPred=-6.11D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 8.4853D-01 5.7035D-02 Trust test= 9.93D-01 RLast= 1.90D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45258 R2 -0.00222 0.24353 R3 0.00024 -0.01003 0.43846 R4 0.00705 -0.00221 0.00024 0.45258 R5 0.00024 -0.01003 -0.00707 0.00024 0.43846 A1 -0.00614 0.04554 -0.00070 -0.00615 -0.00070 A2 0.00447 -0.02361 0.01257 0.00447 0.01258 A3 0.00930 0.06024 0.00844 0.00931 0.00844 A4 -0.00614 0.04555 -0.00070 -0.00615 -0.00070 A5 0.00930 0.06024 0.00844 0.00931 0.00844 A6 0.00447 -0.02361 0.01258 0.00448 0.01258 D1 -0.00970 -0.03242 0.00256 -0.00970 0.00256 D2 0.00032 -0.00111 0.00159 0.00032 0.00159 D3 0.00032 -0.00111 0.00160 0.00032 0.00159 D4 0.01034 0.03019 0.00062 0.01034 0.00062 A1 A2 A3 A4 A5 A1 0.16567 A2 -0.01720 0.12634 A3 -0.01372 -0.03920 0.17007 A4 0.00567 -0.01720 -0.01372 0.16567 A5 -0.01372 -0.03920 0.01008 -0.01372 0.17008 A6 -0.01719 -0.03366 -0.03920 -0.01719 -0.03921 D1 0.00500 -0.01190 -0.00880 0.00500 -0.00880 D2 0.00395 -0.00419 0.00298 0.00395 0.00298 D3 0.00396 -0.00419 0.00297 0.00396 0.00297 D4 0.00291 0.00352 0.01475 0.00292 0.01475 A6 D1 D2 D3 D4 A6 0.12633 D1 -0.01190 0.01815 D2 -0.00419 -0.00008 0.00356 D3 -0.00419 -0.00008 0.00126 0.00356 D4 0.00352 -0.01600 0.00260 0.00260 0.02349 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02400 0.05626 0.11553 0.16000 0.16000 Eigenvalues --- 0.19829 0.33977 0.43371 0.44553 0.44553 Eigenvalues --- 0.462131000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.39985069D-02 Quartic linear search produced a step of -0.00662. Iteration 1 RMS(Cart)= 0.00005551 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92024 0.00000 0.00000 0.00001 0.00001 1.92024 R2 2.74162 0.00000 -0.00001 0.00009 0.00008 2.74170 R3 1.91877 0.00000 -0.00000 0.00001 0.00001 1.91878 R4 1.92024 0.00000 0.00000 0.00001 0.00001 1.92024 R5 1.91877 0.00000 -0.00000 0.00001 0.00001 1.91878 A1 1.92975 0.00040 -0.00001 -0.00006 -0.00006 1.92968 A2 1.84956 0.00096 -0.00003 0.00001 -0.00002 1.84954 A3 1.85452 0.00044 -0.00001 -0.00005 -0.00006 1.85446 A4 1.92975 0.00040 -0.00001 -0.00006 -0.00006 1.92969 A5 1.85453 0.00044 -0.00001 -0.00005 -0.00006 1.85447 A6 1.84957 0.00096 -0.00003 0.00001 -0.00002 1.84955 D1 -0.06981 -0.00276 -0.00000 0.00000 0.00000 -0.06981 D2 1.92954 -0.00119 -0.00005 -0.00004 -0.00009 1.92945 D3 1.92953 -0.00119 -0.00005 -0.00004 -0.00009 1.92944 D4 -2.35430 0.00037 -0.00009 -0.00008 -0.00018 -2.35448 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-2.103330D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4508 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0154 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0154 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.5663 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 105.9722 -DE/DX = 0.001 ! ! A3 A(3,2,5) 106.2564 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 110.5665 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 106.2565 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 105.9725 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) -4.0001 -DE/DX = -0.0028 ! ! D2 D(1,2,3,6) 110.5544 -DE/DX = -0.0012 ! ! D3 D(5,2,3,4) 110.5539 -DE/DX = -0.0012 ! ! D4 D(5,2,3,6) -134.8916 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00250475 RMS(Int)= 0.00292656 Iteration 2 RMS(Cart)= 0.00001560 RMS(Int)= 0.00292653 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00292653 Iteration 1 RMS(Cart)= 0.00105461 RMS(Int)= 0.00123593 Iteration 2 RMS(Cart)= 0.00044521 RMS(Int)= 0.00137857 Iteration 3 RMS(Cart)= 0.00018819 RMS(Int)= 0.00151073 Iteration 4 RMS(Cart)= 0.00007959 RMS(Int)= 0.00157604 Iteration 5 RMS(Cart)= 0.00003366 RMS(Int)= 0.00160511 Iteration 6 RMS(Cart)= 0.00001424 RMS(Int)= 0.00161764 Iteration 7 RMS(Cart)= 0.00000603 RMS(Int)= 0.00162299 Iteration 8 RMS(Cart)= 0.00000255 RMS(Int)= 0.00162526 Iteration 9 RMS(Cart)= 0.00000108 RMS(Int)= 0.00162622 Iteration 10 RMS(Cart)= 0.00000046 RMS(Int)= 0.00162662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.291610 -0.586728 1.492492 2 7 0 0.223220 -0.379861 0.641189 3 7 0 1.421067 0.379859 0.946045 4 1 0 1.466304 0.586729 1.939886 5 1 0 -0.374588 0.240740 0.104101 6 1 0 2.202897 -0.240739 0.760073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016151 0.000000 3 N 2.041117 1.450844 0.000000 4 H 2.160422 2.041120 1.016151 0.000000 5 H 1.618401 1.015374 1.988116 2.622728 0.000000 6 H 2.622730 1.988117 1.015374 1.618405 2.702878 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.3464801 24.3307378 23.6433362 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3133762228 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.63D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000210 -0.003170 -0.000816 Rot= 1.000000 0.000208 -0.000000 -0.000819 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911522108 A.U. after 8 cycles NFock= 8 Conv=0.84D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001428497 -0.002599622 0.000464466 2 7 -0.002910373 0.003616969 -0.000378798 3 7 0.002737363 -0.003617030 0.001058505 4 1 -0.001476736 0.002599870 -0.000275026 5 1 -0.000020266 -0.000054245 -0.000468009 6 1 0.000241515 0.000054058 -0.000401139 ------------------------------------------------------------------- Cartesian Forces: Max 0.003617030 RMS 0.001853935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003203801 RMS 0.001126722 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 358 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45258 R2 -0.00222 0.24353 R3 0.00024 -0.01003 0.43846 R4 0.00705 -0.00221 0.00024 0.45258 R5 0.00024 -0.01003 -0.00707 0.00024 0.43846 A1 -0.00614 0.04554 -0.00070 -0.00615 -0.00070 A2 0.00447 -0.02361 0.01257 0.00447 0.01258 A3 0.00930 0.06024 0.00844 0.00931 0.00844 A4 -0.00614 0.04555 -0.00070 -0.00615 -0.00070 A5 0.00930 0.06024 0.00844 0.00931 0.00844 A6 0.00447 -0.02361 0.01258 0.00448 0.01258 D1 -0.00970 -0.03242 0.00256 -0.00970 0.00256 D2 0.00032 -0.00111 0.00159 0.00032 0.00159 D3 0.00032 -0.00111 0.00160 0.00032 0.00159 D4 0.01034 0.03019 0.00062 0.01034 0.00062 A1 A2 A3 A4 A5 A1 0.16567 A2 -0.01720 0.12634 A3 -0.01372 -0.03920 0.17007 A4 0.00567 -0.01720 -0.01372 0.16567 A5 -0.01372 -0.03920 0.01008 -0.01372 0.17008 A6 -0.01719 -0.03366 -0.03920 -0.01719 -0.03921 D1 0.00500 -0.01190 -0.00880 0.00500 -0.00880 D2 0.00395 -0.00419 0.00298 0.00395 0.00298 D3 0.00396 -0.00419 0.00297 0.00396 0.00297 D4 0.00291 0.00352 0.01475 0.00292 0.01475 A6 D1 D2 D3 D4 A6 0.12633 D1 -0.01190 0.01815 D2 -0.00419 -0.00008 0.00356 D3 -0.00419 -0.00008 0.00126 0.00356 D4 0.00352 -0.01600 0.00260 0.00260 0.02349 ITU= 0 Eigenvalues --- 0.02405 0.05689 0.11532 0.16000 0.16000 Eigenvalues --- 0.19834 0.33978 0.43370 0.44553 0.44553 Eigenvalues --- 0.462131000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24196035D-05 EMin= 2.40487021D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00400429 RMS(Int)= 0.00001669 Iteration 2 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000373 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92025 0.00019 0.00000 -0.00004 -0.00004 1.92020 R2 2.74170 0.00082 0.00000 0.00124 0.00124 2.74294 R3 1.91878 0.00023 0.00000 0.00013 0.00013 1.91891 R4 1.92025 0.00019 0.00000 -0.00004 -0.00004 1.92020 R5 1.91878 0.00023 0.00000 0.00013 0.00013 1.91891 A1 1.92716 0.00053 0.00000 0.00109 0.00109 1.92824 A2 1.84344 0.00120 0.00000 0.00480 0.00479 1.84823 A3 1.85166 0.00071 0.00000 0.00189 0.00188 1.85354 A4 1.92716 0.00053 0.00000 0.00109 0.00109 1.92825 A5 1.85166 0.00071 0.00000 0.00188 0.00188 1.85354 A6 1.84345 0.00120 0.00000 0.00480 0.00479 1.84824 D1 -0.05236 -0.00320 0.00000 0.00000 0.00000 -0.05236 D2 1.93700 -0.00116 0.00000 0.00715 0.00715 1.94415 D3 1.93699 -0.00116 0.00000 0.00715 0.00715 1.94414 D4 -2.35683 0.00088 0.00000 0.01430 0.01430 -2.34253 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.007444 0.001800 NO RMS Displacement 0.004004 0.001200 NO Predicted change in Energy=-6.180565D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.294000 -0.586122 1.493756 2 7 0 0.221871 -0.379144 0.643137 3 7 0 1.421320 0.379141 0.948401 4 1 0 1.467799 0.586123 1.942139 5 1 0 -0.373481 0.238853 0.100219 6 1 0 2.203780 -0.238851 0.756134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016128 0.000000 3 N 2.042418 1.451503 0.000000 4 H 2.163133 2.042421 1.016128 0.000000 5 H 1.621372 1.015443 1.990077 2.627466 0.000000 6 H 2.627468 1.990078 1.015443 1.621376 2.701980 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.4092484 24.3110256 23.6033800 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2967824775 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.66D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000690 0.001276 0.002712 Rot= 1.000000 -0.000084 0.000000 0.000330 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911528249 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001382106 -0.002292759 0.000280964 2 7 -0.002050369 0.003407663 -0.000452826 3 7 0.002017426 -0.003407739 0.000582359 4 1 -0.001348308 0.002293026 -0.000414056 5 1 0.000000892 0.000003927 0.000001998 6 1 -0.000001748 -0.000004117 0.000001561 ------------------------------------------------------------------- Cartesian Forces: Max 0.003407739 RMS 0.001607903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002797007 RMS 0.000949770 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 358 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.14D-06 DEPred=-6.18D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 8.4853D-01 5.7215D-02 Trust test= 9.94D-01 RLast= 1.91D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45255 R2 -0.00235 0.24294 R3 0.00021 -0.01018 0.43842 R4 0.00702 -0.00234 0.00020 0.45255 R5 0.00021 -0.01018 -0.00711 0.00020 0.43842 A1 -0.00611 0.04567 -0.00067 -0.00612 -0.00067 A2 0.00446 -0.02367 0.01256 0.00446 0.01256 A3 0.00932 0.06030 0.00846 0.00932 0.00846 A4 -0.00611 0.04568 -0.00066 -0.00612 -0.00066 A5 0.00932 0.06030 0.00846 0.00933 0.00846 A6 0.00446 -0.02368 0.01256 0.00446 0.01257 D1 -0.00969 -0.03233 0.00258 -0.00969 0.00258 D2 0.00032 -0.00112 0.00159 0.00032 0.00159 D3 0.00032 -0.00112 0.00159 0.00032 0.00159 D4 0.01032 0.03008 0.00060 0.01032 0.00060 A1 A2 A3 A4 A5 A1 0.16572 A2 -0.01715 0.12635 A3 -0.01364 -0.03915 0.17017 A4 0.00572 -0.01715 -0.01364 0.16572 A5 -0.01364 -0.03916 0.01017 -0.01364 0.17018 A6 -0.01714 -0.03365 -0.03916 -0.01714 -0.03916 D1 0.00491 -0.01192 -0.00889 0.00491 -0.00889 D2 0.00397 -0.00419 0.00299 0.00397 0.00299 D3 0.00397 -0.00419 0.00299 0.00398 0.00299 D4 0.00303 0.00355 0.01487 0.00304 0.01487 A6 D1 D2 D3 D4 A6 0.12634 D1 -0.01192 0.01820 D2 -0.00419 -0.00009 0.00356 D3 -0.00419 -0.00008 0.00126 0.00356 D4 0.00355 -0.01607 0.00261 0.00261 0.02359 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02423 0.05649 0.11505 0.16000 0.16000 Eigenvalues --- 0.19829 0.33967 0.43367 0.44553 0.44553 Eigenvalues --- 0.462061000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.42334197D-02 Quartic linear search produced a step of -0.00646. Iteration 1 RMS(Cart)= 0.00005492 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92020 0.00000 0.00000 0.00001 0.00001 1.92021 R2 2.74294 0.00000 -0.00001 0.00009 0.00008 2.74303 R3 1.91891 0.00000 -0.00000 0.00001 0.00001 1.91892 R4 1.92020 0.00000 0.00000 0.00001 0.00001 1.92021 R5 1.91891 0.00000 -0.00000 0.00001 0.00001 1.91892 A1 1.92824 0.00040 -0.00001 -0.00006 -0.00006 1.92818 A2 1.84823 0.00098 -0.00003 0.00001 -0.00002 1.84821 A3 1.85354 0.00044 -0.00001 -0.00005 -0.00006 1.85348 A4 1.92825 0.00040 -0.00001 -0.00006 -0.00006 1.92818 A5 1.85354 0.00044 -0.00001 -0.00005 -0.00006 1.85348 A6 1.84824 0.00098 -0.00003 0.00001 -0.00002 1.84822 D1 -0.05236 -0.00280 -0.00000 0.00000 0.00000 -0.05236 D2 1.94415 -0.00121 -0.00005 -0.00004 -0.00009 1.94407 D3 1.94414 -0.00121 -0.00005 -0.00004 -0.00009 1.94406 D4 -2.34253 0.00037 -0.00009 -0.00008 -0.00017 -2.34270 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-2.159789D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4515 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0154 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0154 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.4801 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 105.8958 -DE/DX = 0.001 ! ! A3 A(3,2,5) 106.2 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 110.4804 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 106.2001 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 105.8961 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) -3.0001 -DE/DX = -0.0028 ! ! D2 D(1,2,3,6) 111.3918 -DE/DX = -0.0012 ! ! D3 D(5,2,3,4) 111.3912 -DE/DX = -0.0012 ! ! D4 D(5,2,3,6) -134.2169 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00249910 RMS(Int)= 0.00292913 Iteration 2 RMS(Cart)= 0.00001559 RMS(Int)= 0.00292910 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00292910 Iteration 1 RMS(Cart)= 0.00105410 RMS(Int)= 0.00123917 Iteration 2 RMS(Cart)= 0.00044578 RMS(Int)= 0.00138224 Iteration 3 RMS(Cart)= 0.00018875 RMS(Int)= 0.00151507 Iteration 4 RMS(Cart)= 0.00007996 RMS(Int)= 0.00158083 Iteration 5 RMS(Cart)= 0.00003388 RMS(Int)= 0.00161015 Iteration 6 RMS(Cart)= 0.00001436 RMS(Int)= 0.00162282 Iteration 7 RMS(Cart)= 0.00000609 RMS(Int)= 0.00162823 Iteration 8 RMS(Cart)= 0.00000258 RMS(Int)= 0.00163053 Iteration 9 RMS(Cart)= 0.00000109 RMS(Int)= 0.00163151 Iteration 10 RMS(Cart)= 0.00000046 RMS(Int)= 0.00163192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.294282 -0.581047 1.494163 2 7 0 0.223332 -0.381373 0.642851 3 7 0 1.420174 0.381371 0.947452 4 1 0 1.467852 0.581048 1.942632 5 1 0 -0.372686 0.236573 0.100600 6 1 0 2.202900 -0.236572 0.756088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016133 0.000000 3 N 2.040711 1.451547 0.000000 4 H 2.157940 2.040714 1.016134 0.000000 5 H 1.617612 1.015447 1.988083 2.626657 0.000000 6 H 2.626658 1.988084 1.015447 1.617616 2.699477 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.2837211 24.3311819 23.6197976 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3053474840 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.60D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000201 -0.003185 -0.000778 Rot= 1.000000 0.000209 -0.000000 -0.000823 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911436946 A.U. after 8 cycles NFock= 8 Conv=0.84D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001447063 -0.002626925 0.000498451 2 7 -0.002937415 0.003658384 -0.000410450 3 7 0.002776259 -0.003658422 0.001043641 4 1 -0.001509304 0.002627176 -0.000254084 5 1 -0.000016701 -0.000058028 -0.000471588 6 1 0.000240098 0.000057815 -0.000405970 ------------------------------------------------------------------- Cartesian Forces: Max 0.003658422 RMS 0.001875294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003240030 RMS 0.001139319 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 359 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45255 R2 -0.00235 0.24294 R3 0.00021 -0.01018 0.43842 R4 0.00702 -0.00234 0.00020 0.45255 R5 0.00021 -0.01018 -0.00711 0.00020 0.43842 A1 -0.00611 0.04567 -0.00067 -0.00612 -0.00067 A2 0.00446 -0.02367 0.01256 0.00446 0.01256 A3 0.00932 0.06030 0.00846 0.00932 0.00846 A4 -0.00611 0.04568 -0.00066 -0.00612 -0.00066 A5 0.00932 0.06030 0.00846 0.00933 0.00846 A6 0.00446 -0.02368 0.01256 0.00446 0.01257 D1 -0.00969 -0.03233 0.00258 -0.00969 0.00258 D2 0.00032 -0.00112 0.00159 0.00032 0.00159 D3 0.00032 -0.00112 0.00159 0.00032 0.00159 D4 0.01032 0.03008 0.00060 0.01032 0.00060 A1 A2 A3 A4 A5 A1 0.16572 A2 -0.01715 0.12635 A3 -0.01364 -0.03915 0.17017 A4 0.00572 -0.01715 -0.01364 0.16572 A5 -0.01364 -0.03916 0.01017 -0.01364 0.17018 A6 -0.01714 -0.03365 -0.03916 -0.01714 -0.03916 D1 0.00491 -0.01192 -0.00889 0.00491 -0.00889 D2 0.00397 -0.00419 0.00299 0.00397 0.00299 D3 0.00397 -0.00419 0.00299 0.00398 0.00299 D4 0.00303 0.00355 0.01487 0.00304 0.01487 A6 D1 D2 D3 D4 A6 0.12634 D1 -0.01192 0.01820 D2 -0.00419 -0.00009 0.00356 D3 -0.00419 -0.00008 0.00126 0.00356 D4 0.00355 -0.01607 0.00261 0.00261 0.02359 ITU= 0 Eigenvalues --- 0.02428 0.05712 0.11484 0.16000 0.16000 Eigenvalues --- 0.19834 0.33969 0.43365 0.44553 0.44553 Eigenvalues --- 0.462071000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25571906D-05 EMin= 2.42843379D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00401058 RMS(Int)= 0.00001677 Iteration 2 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92021 0.00020 0.00000 -0.00004 -0.00004 1.92017 R2 2.74303 0.00081 0.00000 0.00125 0.00125 2.74427 R3 1.91892 0.00023 0.00000 0.00013 0.00013 1.91905 R4 1.92021 0.00020 0.00000 -0.00004 -0.00004 1.92017 R5 1.91892 0.00023 0.00000 0.00013 0.00013 1.91905 A1 1.92566 0.00053 0.00000 0.00106 0.00106 1.92672 A2 1.84209 0.00122 0.00000 0.00484 0.00483 1.84692 A3 1.85068 0.00072 0.00000 0.00189 0.00188 1.85256 A4 1.92566 0.00053 0.00000 0.00106 0.00106 1.92672 A5 1.85068 0.00072 0.00000 0.00189 0.00188 1.85256 A6 1.84209 0.00122 0.00000 0.00484 0.00483 1.84692 D1 -0.03491 -0.00324 0.00000 0.00000 0.00000 -0.03491 D2 1.95163 -0.00118 0.00000 0.00717 0.00717 1.95880 D3 1.95162 -0.00118 0.00000 0.00717 0.00717 1.95879 D4 -2.34503 0.00089 0.00000 0.01434 0.01434 -2.33069 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.007465 0.001800 NO RMS Displacement 0.004010 0.001200 NO Predicted change in Energy=-6.249079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.296655 -0.580414 1.495440 2 7 0 0.221975 -0.380646 0.644794 3 7 0 1.420437 0.380644 0.949807 4 1 0 1.469326 0.580415 1.944888 5 1 0 -0.371552 0.234669 0.096720 6 1 0 2.203758 -0.234668 0.752138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016112 0.000000 3 N 2.041998 1.452208 0.000000 4 H 2.160606 2.042001 1.016112 0.000000 5 H 1.620614 1.015515 1.990048 2.631368 0.000000 6 H 2.631369 1.990049 1.015515 1.620617 2.698531 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.3440339 24.3116905 23.5798117 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2887535618 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.64D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000688 0.001295 0.002707 Rot= 1.000000 -0.000085 0.000000 0.000335 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911443156 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001398201 -0.002318257 0.000308737 2 7 -0.002074098 0.003440356 -0.000482484 3 7 0.002052450 -0.003440437 0.000567649 4 1 -0.001375730 0.002318546 -0.000397362 5 1 0.000000884 0.000003919 0.000001931 6 1 -0.000001706 -0.000004127 0.000001529 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440437 RMS 0.001626054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002829262 RMS 0.000961340 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 359 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.21D-06 DEPred=-6.25D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 8.4853D-01 5.7401D-02 Trust test= 9.94D-01 RLast= 1.91D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45252 R2 -0.00248 0.24236 R3 0.00017 -0.01033 0.43838 R4 0.00699 -0.00247 0.00017 0.45252 R5 0.00017 -0.01033 -0.00714 0.00017 0.43838 A1 -0.00608 0.04579 -0.00063 -0.00609 -0.00063 A2 0.00445 -0.02374 0.01254 0.00445 0.01255 A3 0.00933 0.06035 0.00848 0.00934 0.00848 A4 -0.00608 0.04580 -0.00063 -0.00608 -0.00063 A5 0.00934 0.06035 0.00848 0.00934 0.00848 A6 0.00445 -0.02374 0.01255 0.00445 0.01255 D1 -0.00967 -0.03224 0.00260 -0.00967 0.00260 D2 0.00032 -0.00113 0.00159 0.00032 0.00159 D3 0.00032 -0.00113 0.00159 0.00032 0.00159 D4 0.01030 0.02997 0.00058 0.01030 0.00058 A1 A2 A3 A4 A5 A1 0.16577 A2 -0.01710 0.12636 A3 -0.01356 -0.03910 0.17027 A4 0.00577 -0.01710 -0.01356 0.16577 A5 -0.01357 -0.03911 0.01027 -0.01356 0.17028 A6 -0.01709 -0.03365 -0.03911 -0.01709 -0.03912 D1 0.00481 -0.01195 -0.00898 0.00481 -0.00899 D2 0.00398 -0.00418 0.00300 0.00398 0.00300 D3 0.00399 -0.00418 0.00300 0.00399 0.00300 D4 0.00315 0.00358 0.01498 0.00315 0.01499 A6 D1 D2 D3 D4 A6 0.12635 D1 -0.01195 0.01826 D2 -0.00418 -0.00009 0.00356 D3 -0.00418 -0.00009 0.00126 0.00356 D4 0.00358 -0.01615 0.00262 0.00262 0.02368 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02447 0.05673 0.11456 0.16000 0.16000 Eigenvalues --- 0.19829 0.33957 0.43363 0.44553 0.44553 Eigenvalues --- 0.462001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.44679103D-02 Quartic linear search produced a step of -0.00630. Iteration 1 RMS(Cart)= 0.00005440 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92017 0.00000 0.00000 0.00001 0.00001 1.92018 R2 2.74427 0.00000 -0.00001 0.00009 0.00008 2.74436 R3 1.91905 0.00000 -0.00000 0.00001 0.00001 1.91905 R4 1.92017 0.00000 0.00000 0.00001 0.00001 1.92018 R5 1.91905 0.00000 -0.00000 0.00001 0.00001 1.91905 A1 1.92672 0.00040 -0.00001 -0.00006 -0.00006 1.92666 A2 1.84692 0.00099 -0.00003 0.00001 -0.00002 1.84690 A3 1.85256 0.00045 -0.00001 -0.00005 -0.00006 1.85250 A4 1.92672 0.00040 -0.00001 -0.00006 -0.00006 1.92666 A5 1.85256 0.00045 -0.00001 -0.00005 -0.00006 1.85251 A6 1.84692 0.00099 -0.00003 0.00001 -0.00002 1.84690 D1 -0.03491 -0.00283 -0.00000 0.00000 0.00000 -0.03491 D2 1.95880 -0.00123 -0.00005 -0.00004 -0.00009 1.95871 D3 1.95879 -0.00123 -0.00005 -0.00004 -0.00009 1.95870 D4 -2.33069 0.00037 -0.00009 -0.00008 -0.00017 -2.33086 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-2.206698D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4522 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0155 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0155 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.3928 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 105.8206 -DE/DX = 0.001 ! ! A3 A(3,2,5) 106.1441 -DE/DX = 0.0004 ! ! A4 A(2,3,4) 110.3931 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 106.1442 -DE/DX = 0.0004 ! ! A6 A(4,3,6) 105.8209 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) -2.0001 -DE/DX = -0.0028 ! ! D2 D(1,2,3,6) 112.2309 -DE/DX = -0.0012 ! ! D3 D(5,2,3,4) 112.2303 -DE/DX = -0.0012 ! ! D4 D(5,2,3,6) -133.5387 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00249358 RMS(Int)= 0.00293168 Iteration 2 RMS(Cart)= 0.00001557 RMS(Int)= 0.00293166 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00293166 Iteration 1 RMS(Cart)= 0.00105363 RMS(Int)= 0.00124240 Iteration 2 RMS(Cart)= 0.00044635 RMS(Int)= 0.00138591 Iteration 3 RMS(Cart)= 0.00018932 RMS(Int)= 0.00151939 Iteration 4 RMS(Cart)= 0.00008034 RMS(Int)= 0.00158561 Iteration 5 RMS(Cart)= 0.00003410 RMS(Int)= 0.00161518 Iteration 6 RMS(Cart)= 0.00001448 RMS(Int)= 0.00162798 Iteration 7 RMS(Cart)= 0.00000615 RMS(Int)= 0.00163346 Iteration 8 RMS(Cart)= 0.00000261 RMS(Int)= 0.00163579 Iteration 9 RMS(Cart)= 0.00000111 RMS(Int)= 0.00163679 Iteration 10 RMS(Cart)= 0.00000047 RMS(Int)= 0.00163721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.296966 -0.575351 1.495792 2 7 0 0.223438 -0.382880 0.644540 3 7 0 1.419274 0.382878 0.948884 4 1 0 1.469431 0.575352 1.945345 5 1 0 -0.370756 0.232378 0.097118 6 1 0 2.202868 -0.232377 0.752107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016118 0.000000 3 N 2.040292 1.452252 0.000000 4 H 2.155545 2.040295 1.016118 0.000000 5 H 1.616837 1.015519 1.988056 2.630564 0.000000 6 H 2.630565 1.988056 1.015520 1.616840 2.696025 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.2201736 24.3314829 23.5964154 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2973036391 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.58D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000191 -0.003199 -0.000740 Rot= 1.000000 0.000210 -0.000000 -0.000827 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911350785 A.U. after 8 cycles NFock= 8 Conv=0.84D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001462673 -0.002649370 0.000532445 2 7 -0.002959792 0.003692513 -0.000441737 3 7 0.002810884 -0.003692529 0.001026874 4 1 -0.001539289 0.002649617 -0.000231709 5 1 -0.000013087 -0.000061827 -0.000475104 6 1 0.000238611 0.000061597 -0.000410770 ------------------------------------------------------------------- Cartesian Forces: Max 0.003692529 RMS 0.001893340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003270667 RMS 0.001150085 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 360 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45252 R2 -0.00248 0.24236 R3 0.00017 -0.01033 0.43838 R4 0.00699 -0.00247 0.00017 0.45252 R5 0.00017 -0.01033 -0.00714 0.00017 0.43838 A1 -0.00608 0.04579 -0.00063 -0.00609 -0.00063 A2 0.00445 -0.02374 0.01254 0.00445 0.01255 A3 0.00933 0.06035 0.00848 0.00934 0.00848 A4 -0.00608 0.04580 -0.00063 -0.00608 -0.00063 A5 0.00934 0.06035 0.00848 0.00934 0.00848 A6 0.00445 -0.02374 0.01255 0.00445 0.01255 D1 -0.00967 -0.03224 0.00260 -0.00967 0.00260 D2 0.00032 -0.00113 0.00159 0.00032 0.00159 D3 0.00032 -0.00113 0.00159 0.00032 0.00159 D4 0.01030 0.02997 0.00058 0.01030 0.00058 A1 A2 A3 A4 A5 A1 0.16577 A2 -0.01710 0.12636 A3 -0.01356 -0.03910 0.17027 A4 0.00577 -0.01710 -0.01356 0.16577 A5 -0.01357 -0.03911 0.01027 -0.01356 0.17028 A6 -0.01709 -0.03365 -0.03911 -0.01709 -0.03912 D1 0.00481 -0.01195 -0.00898 0.00481 -0.00899 D2 0.00398 -0.00418 0.00300 0.00398 0.00300 D3 0.00399 -0.00418 0.00300 0.00399 0.00300 D4 0.00315 0.00358 0.01498 0.00315 0.01499 A6 D1 D2 D3 D4 A6 0.12635 D1 -0.01195 0.01826 D2 -0.00418 -0.00009 0.00356 D3 -0.00418 -0.00009 0.00126 0.00356 D4 0.00358 -0.01615 0.00262 0.00262 0.02368 ITU= 0 Eigenvalues --- 0.02452 0.05735 0.11435 0.16000 0.16000 Eigenvalues --- 0.19834 0.33958 0.43361 0.44553 0.44553 Eigenvalues --- 0.462001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.26947257D-05 EMin= 2.45195460D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00401708 RMS(Int)= 0.00001684 Iteration 2 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000366 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92018 0.00020 0.00000 -0.00004 -0.00004 1.92015 R2 2.74436 0.00081 0.00000 0.00125 0.00125 2.74561 R3 1.91905 0.00023 0.00000 0.00013 0.00013 1.91918 R4 1.92018 0.00020 0.00000 -0.00004 -0.00004 1.92015 R5 1.91905 0.00023 0.00000 0.00013 0.00013 1.91918 A1 1.92414 0.00053 0.00000 0.00104 0.00104 1.92517 A2 1.84075 0.00124 0.00000 0.00488 0.00487 1.84563 A3 1.84971 0.00072 0.00000 0.00189 0.00189 1.85160 A4 1.92414 0.00053 0.00000 0.00104 0.00104 1.92518 A5 1.84971 0.00072 0.00000 0.00189 0.00189 1.85160 A6 1.84076 0.00124 0.00000 0.00488 0.00487 1.84563 D1 -0.01745 -0.00327 0.00000 0.00000 0.00000 -0.01745 D2 1.96628 -0.00119 0.00000 0.00719 0.00719 1.97347 D3 1.96627 -0.00119 0.00000 0.00719 0.00719 1.97346 D4 -2.33317 0.00089 0.00000 0.01437 0.01438 -2.31879 Item Value Threshold Converged? Maximum Force 0.000807 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.007485 0.001800 NO RMS Displacement 0.004017 0.001200 NO Predicted change in Energy=-6.317625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.299322 -0.574691 1.497081 2 7 0 0.222072 -0.382143 0.646476 3 7 0 1.419548 0.382141 0.951238 4 1 0 1.470884 0.574692 1.947604 5 1 0 -0.369594 0.230456 0.093240 6 1 0 2.203701 -0.230455 0.748146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016098 0.000000 3 N 2.041565 1.452914 0.000000 4 H 2.158167 2.041568 1.016098 0.000000 5 H 1.619867 1.015587 1.990025 2.635247 0.000000 6 H 2.635247 1.990025 1.015587 1.619871 2.695031 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.2780182 24.3122208 23.5564074 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2807132856 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.61D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000687 0.001314 0.002703 Rot= 1.000000 -0.000086 -0.000000 0.000340 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911357064 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001411398 -0.002338953 0.000336405 2 7 -0.002093380 0.003465812 -0.000511653 3 7 0.002083330 -0.003465894 0.000551250 4 1 -0.001400562 0.002339255 -0.000379365 5 1 0.000000889 0.000003890 0.000001868 6 1 -0.000001676 -0.000004109 0.000001495 ------------------------------------------------------------------- Cartesian Forces: Max 0.003465894 RMS 0.001640901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002855924 RMS 0.000971020 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 360 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.28D-06 DEPred=-6.32D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 8.4853D-01 5.7589D-02 Trust test= 9.94D-01 RLast= 1.92D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45249 R2 -0.00261 0.24179 R3 0.00014 -0.01047 0.43835 R4 0.00696 -0.00260 0.00014 0.45249 R5 0.00014 -0.01047 -0.00718 0.00014 0.43834 A1 -0.00605 0.04591 -0.00059 -0.00605 -0.00059 A2 0.00443 -0.02381 0.01253 0.00443 0.01253 A3 0.00935 0.06040 0.00849 0.00935 0.00850 A4 -0.00605 0.04592 -0.00059 -0.00605 -0.00059 A5 0.00935 0.06040 0.00850 0.00936 0.00850 A6 0.00443 -0.02381 0.01253 0.00444 0.01254 D1 -0.00965 -0.03215 0.00262 -0.00965 0.00262 D2 0.00031 -0.00114 0.00159 0.00031 0.00159 D3 0.00031 -0.00114 0.00159 0.00031 0.00159 D4 0.01028 0.02986 0.00056 0.01028 0.00056 A1 A2 A3 A4 A5 A1 0.16582 A2 -0.01705 0.12637 A3 -0.01348 -0.03906 0.17036 A4 0.00582 -0.01705 -0.01348 0.16582 A5 -0.01349 -0.03906 0.01037 -0.01349 0.17037 A6 -0.01704 -0.03364 -0.03906 -0.01704 -0.03907 D1 0.00472 -0.01197 -0.00908 0.00472 -0.00908 D2 0.00399 -0.00418 0.00301 0.00399 0.00301 D3 0.00400 -0.00418 0.00301 0.00400 0.00301 D4 0.00327 0.00361 0.01510 0.00327 0.01510 A6 D1 D2 D3 D4 A6 0.12636 D1 -0.01197 0.01833 D2 -0.00418 -0.00010 0.00356 D3 -0.00418 -0.00010 0.00126 0.00356 D4 0.00361 -0.01622 0.00262 0.00263 0.02378 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02470 0.05696 0.11408 0.16000 0.16000 Eigenvalues --- 0.19830 0.33946 0.43358 0.44553 0.44553 Eigenvalues --- 0.461931000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.46999740D-02 Quartic linear search produced a step of -0.00614. Iteration 1 RMS(Cart)= 0.00005365 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92015 0.00000 0.00000 0.00001 0.00001 1.92015 R2 2.74561 0.00000 -0.00001 0.00009 0.00008 2.74569 R3 1.91918 0.00000 -0.00000 0.00001 0.00001 1.91919 R4 1.92015 0.00000 0.00000 0.00001 0.00001 1.92015 R5 1.91918 0.00000 -0.00000 0.00001 0.00001 1.91919 A1 1.92517 0.00041 -0.00001 -0.00006 -0.00006 1.92511 A2 1.84563 0.00101 -0.00003 0.00001 -0.00002 1.84561 A3 1.85160 0.00045 -0.00001 -0.00005 -0.00006 1.85154 A4 1.92518 0.00041 -0.00001 -0.00006 -0.00006 1.92511 A5 1.85160 0.00045 -0.00001 -0.00005 -0.00006 1.85154 A6 1.84563 0.00101 -0.00003 0.00001 -0.00002 1.84561 D1 -0.01745 -0.00286 -0.00000 0.00000 0.00000 -0.01745 D2 1.97347 -0.00124 -0.00004 -0.00004 -0.00008 1.97339 D3 1.97346 -0.00124 -0.00004 -0.00004 -0.00008 1.97338 D4 -2.31879 0.00037 -0.00009 -0.00008 -0.00017 -2.31896 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-2.261536D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0156 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0156 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.3043 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 105.7465 -DE/DX = 0.001 ! ! A3 A(3,2,5) 106.0886 -DE/DX = 0.0005 ! ! A4 A(2,3,4) 110.3045 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 106.0886 -DE/DX = 0.0005 ! ! A6 A(4,3,6) 105.7469 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) -1.0001 -DE/DX = -0.0029 ! ! D2 D(1,2,3,6) 113.0716 -DE/DX = -0.0012 ! ! D3 D(5,2,3,4) 113.0712 -DE/DX = -0.0012 ! ! D4 D(5,2,3,6) -132.8571 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00248820 RMS(Int)= 0.00293422 Iteration 2 RMS(Cart)= 0.00001556 RMS(Int)= 0.00293420 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00293420 Iteration 1 RMS(Cart)= 0.00105320 RMS(Int)= 0.00124562 Iteration 2 RMS(Cart)= 0.00044694 RMS(Int)= 0.00138956 Iteration 3 RMS(Cart)= 0.00018990 RMS(Int)= 0.00152369 Iteration 4 RMS(Cart)= 0.00008073 RMS(Int)= 0.00159036 Iteration 5 RMS(Cart)= 0.00003432 RMS(Int)= 0.00162020 Iteration 6 RMS(Cart)= 0.00001460 RMS(Int)= 0.00163313 Iteration 7 RMS(Cart)= 0.00000621 RMS(Int)= 0.00163868 Iteration 8 RMS(Cart)= 0.00000264 RMS(Int)= 0.00164104 Iteration 9 RMS(Cart)= 0.00000112 RMS(Int)= 0.00164205 Iteration 10 RMS(Cart)= 0.00000048 RMS(Int)= 0.00164248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.299663 -0.569641 1.497377 2 7 0 0.223536 -0.384382 0.646255 3 7 0 1.418368 0.384380 0.950344 4 1 0 1.471042 0.569642 1.948027 5 1 0 -0.368797 0.228154 0.093655 6 1 0 2.202802 -0.228153 0.748129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016104 0.000000 3 N 2.039860 1.452959 0.000000 4 H 2.153240 2.039863 1.016104 0.000000 5 H 1.616073 1.015591 1.988035 2.634448 0.000000 6 H 2.634448 1.988035 1.015591 1.616077 2.692522 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.1558585 24.3316582 23.5732062 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2892545560 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.55D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= 0.000182 -0.003213 -0.000702 Rot= 1.000000 0.000211 -0.000000 -0.000830 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911263791 A.U. after 8 cycles NFock= 8 Conv=0.84D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001475361 -0.002667037 0.000566309 2 7 -0.002977635 0.003719434 -0.000472543 3 7 0.002841299 -0.003719431 0.001008369 4 1 -0.001566652 0.002667272 -0.000208039 5 1 -0.000009440 -0.000065627 -0.000478562 6 1 0.000237068 0.000065388 -0.000415535 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719434 RMS 0.001908123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003295807 RMS 0.001159052 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 361 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45249 R2 -0.00261 0.24179 R3 0.00014 -0.01047 0.43835 R4 0.00696 -0.00260 0.00014 0.45249 R5 0.00014 -0.01047 -0.00718 0.00014 0.43834 A1 -0.00605 0.04591 -0.00059 -0.00605 -0.00059 A2 0.00443 -0.02381 0.01253 0.00443 0.01253 A3 0.00935 0.06040 0.00849 0.00935 0.00850 A4 -0.00605 0.04592 -0.00059 -0.00605 -0.00059 A5 0.00935 0.06040 0.00850 0.00936 0.00850 A6 0.00443 -0.02381 0.01253 0.00444 0.01254 D1 -0.00965 -0.03215 0.00262 -0.00965 0.00262 D2 0.00031 -0.00114 0.00159 0.00031 0.00159 D3 0.00031 -0.00114 0.00159 0.00031 0.00159 D4 0.01028 0.02986 0.00056 0.01028 0.00056 A1 A2 A3 A4 A5 A1 0.16582 A2 -0.01705 0.12637 A3 -0.01348 -0.03906 0.17036 A4 0.00582 -0.01705 -0.01348 0.16582 A5 -0.01349 -0.03906 0.01037 -0.01349 0.17037 A6 -0.01704 -0.03364 -0.03906 -0.01704 -0.03907 D1 0.00472 -0.01197 -0.00908 0.00472 -0.00908 D2 0.00399 -0.00418 0.00301 0.00399 0.00301 D3 0.00400 -0.00418 0.00301 0.00400 0.00301 D4 0.00327 0.00361 0.01510 0.00327 0.01510 A6 D1 D2 D3 D4 A6 0.12636 D1 -0.01197 0.01833 D2 -0.00418 -0.00010 0.00356 D3 -0.00418 -0.00010 0.00126 0.00356 D4 0.00361 -0.01622 0.00262 0.00263 0.02378 ITU= 0 Eigenvalues --- 0.02475 0.05758 0.11387 0.16000 0.16000 Eigenvalues --- 0.19835 0.33947 0.43357 0.44553 0.44553 Eigenvalues --- 0.461931000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28321610D-05 EMin= 2.47523075D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00402382 RMS(Int)= 0.00001692 Iteration 2 RMS(Cart)= 0.00001401 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000363 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92016 0.00020 0.00000 -0.00003 -0.00003 1.92012 R2 2.74569 0.00080 0.00000 0.00125 0.00125 2.74695 R3 1.91919 0.00023 0.00000 0.00013 0.00013 1.91931 R4 1.92016 0.00020 0.00000 -0.00003 -0.00003 1.92012 R5 1.91919 0.00023 0.00000 0.00013 0.00013 1.91931 A1 1.92260 0.00053 0.00000 0.00101 0.00101 1.92361 A2 1.83944 0.00126 0.00000 0.00493 0.00492 1.84435 A3 1.84875 0.00073 0.00000 0.00189 0.00189 1.85064 A4 1.92260 0.00053 0.00000 0.00101 0.00101 1.92361 A5 1.84875 0.00073 0.00000 0.00189 0.00189 1.85064 A6 1.83944 0.00126 0.00000 0.00493 0.00492 1.84436 D1 -0.00000 -0.00330 0.00000 0.00000 0.00000 -0.00000 D2 1.98097 -0.00120 0.00000 0.00721 0.00721 1.98818 D3 1.98096 -0.00120 0.00000 0.00721 0.00721 1.98817 D4 -2.32126 0.00089 0.00000 0.01441 0.01442 -2.30684 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.007505 0.001800 NO RMS Displacement 0.004023 0.001200 NO Predicted change in Energy=-6.386179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.302002 -0.568953 1.498679 2 7 0 0.222161 -0.383633 0.648185 3 7 0 1.418653 0.383632 0.952696 4 1 0 1.472474 0.568954 1.950288 5 1 0 -0.367608 0.226216 0.089780 6 1 0 2.203610 -0.226215 0.744157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016086 0.000000 3 N 2.041119 1.453621 0.000000 4 H 2.155817 2.041122 1.016086 0.000000 5 H 1.619134 1.015657 1.990008 2.639102 0.000000 6 H 2.639102 1.990007 1.015657 1.619137 2.691480 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.2112265 24.3126342 23.5331841 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2726718380 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 off. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.59D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395628/Gau-59869.chk" B after Tr= -0.000686 0.001334 0.002698 Rot= 1.000000 -0.000088 -0.000000 0.000345 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.911270139 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001421733 -0.002354933 0.000363836 2 7 -0.002108350 0.003484113 -0.000540224 3 7 0.002110137 -0.003484194 0.000533323 4 1 -0.001422771 0.002355237 -0.000360197 5 1 0.000000893 0.000003856 0.000001802 6 1 -0.000001641 -0.000004079 0.000001460 ------------------------------------------------------------------- Cartesian Forces: Max 0.003484194 RMS 0.001652496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002877092 RMS 0.000978841 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 361 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.35D-06 DEPred=-6.39D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 8.4853D-01 5.7779D-02 Trust test= 9.94D-01 RLast= 1.93D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45246 R2 -0.00274 0.24123 R3 0.00011 -0.01062 0.43831 R4 0.00693 -0.00274 0.00010 0.45246 R5 0.00011 -0.01061 -0.00722 0.00011 0.43831 A1 -0.00602 0.04603 -0.00056 -0.00602 -0.00056 A2 0.00442 -0.02388 0.01251 0.00442 0.01252 A3 0.00936 0.06044 0.00851 0.00937 0.00852 A4 -0.00602 0.04604 -0.00055 -0.00602 -0.00055 A5 0.00937 0.06044 0.00851 0.00937 0.00852 A6 0.00442 -0.02388 0.01252 0.00442 0.01253 D1 -0.00964 -0.03207 0.00263 -0.00964 0.00263 D2 0.00031 -0.00116 0.00158 0.00031 0.00158 D3 0.00031 -0.00115 0.00159 0.00031 0.00159 D4 0.01026 0.02975 0.00054 0.01026 0.00054 A1 A2 A3 A4 A5 A1 0.16587 A2 -0.01700 0.12638 A3 -0.01341 -0.03901 0.17045 A4 0.00587 -0.01700 -0.01341 0.16587 A5 -0.01341 -0.03902 0.01046 -0.01341 0.17046 A6 -0.01699 -0.03363 -0.03902 -0.01699 -0.03902 D1 0.00463 -0.01200 -0.00917 0.00462 -0.00917 D2 0.00400 -0.00418 0.00302 0.00400 0.00302 D3 0.00401 -0.00418 0.00302 0.00401 0.00302 D4 0.00338 0.00364 0.01521 0.00338 0.01522 A6 D1 D2 D3 D4 A6 0.12637 D1 -0.01200 0.01839 D2 -0.00418 -0.00011 0.00356 D3 -0.00418 -0.00011 0.00126 0.00356 D4 0.00364 -0.01630 0.00263 0.00263 0.02387 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02493 0.05719 0.11360 0.16000 0.16000 Eigenvalues --- 0.19830 0.33936 0.43354 0.44553 0.44553 Eigenvalues --- 0.461861000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.49295594D-02 Quartic linear search produced a step of -0.00598. Iteration 1 RMS(Cart)= 0.00005287 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92012 0.00000 0.00000 0.00001 0.00001 1.92013 R2 2.74695 0.00000 -0.00001 0.00009 0.00008 2.74703 R3 1.91931 0.00000 -0.00000 0.00001 0.00001 1.91932 R4 1.92012 0.00000 0.00000 0.00001 0.00001 1.92013 R5 1.91931 0.00000 -0.00000 0.00001 0.00001 1.91932 A1 1.92361 0.00041 -0.00001 -0.00006 -0.00006 1.92354 A2 1.84435 0.00102 -0.00003 0.00001 -0.00002 1.84434 A3 1.85064 0.00046 -0.00001 -0.00005 -0.00006 1.85058 A4 1.92361 0.00041 -0.00001 -0.00006 -0.00006 1.92355 A5 1.85064 0.00046 -0.00001 -0.00005 -0.00006 1.85058 A6 1.84436 0.00102 -0.00003 0.00001 -0.00002 1.84434 D1 -0.00000 -0.00288 -0.00000 0.00000 0.00000 -0.00000 D2 1.98818 -0.00125 -0.00004 -0.00004 -0.00008 1.98809 D3 1.98817 -0.00125 -0.00004 -0.00004 -0.00008 1.98809 D4 -2.30684 0.00037 -0.00009 -0.00008 -0.00016 -2.30700 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000084 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-2.312572D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4536 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0161 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0157 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.2146 -DE/DX = 0.0004 ! ! A2 A(1,2,5) 105.6737 -DE/DX = 0.001 ! ! A3 A(3,2,5) 106.0336 -DE/DX = 0.0005 ! ! A4 A(2,3,4) 110.2148 -DE/DX = 0.0004 ! ! A5 A(2,3,6) 106.0336 -DE/DX = 0.0005 ! ! A6 A(4,3,6) 105.674 -DE/DX = 0.001 ! ! D1 D(1,2,3,4) -0.0001 -DE/DX = -0.0029 ! ! D2 D(1,2,3,6) 113.9142 -DE/DX = -0.0013 ! ! D3 D(5,2,3,4) 113.9137 -DE/DX = -0.0013 ! ! D4 D(5,2,3,6) -132.172 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -111.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.911270 -0.911183 -0.911095 -0.911006 -0.910917 R1 1.015948 1.016240 1.016080 1.016061 1.016056 R2 1.453555 1.454356 1.455040 1.455744 1.456451 R3 1.015544 1.015855 1.015804 1.015865 1.015932 R4 1.015948 1.016239 1.016080 1.016061 1.016056 R5 1.015543 1.015855 1.015803 1.015864 1.015931 A1 110.203284 110.116938 110.030745 109.938846 109.844714 A2 105.688307 105.590322 105.529764 105.462191 105.394111 A3 106.021434 105.978899 105.927210 105.871751 105.818668 A4 110.203255 110.116909 110.030678 109.938761 109.844614 A5 106.021122 105.978588 105.926910 105.871450 105.818372 A6 105.688639 105.590650 105.530035 105.462424 105.394314 D1 0.000035 0.999839 1.999926 2.999925 3.999925 D2 113.919256 114.741216 115.602879 116.452272 117.301931 D3 113.919046 114.741012 115.602751 116.452196 117.301894 D4 -132.161733 -131.517611 -130.794296 -130.095457 -129.396100 6 7 8 9 10 Eigenvalues -- -0.910829 -0.910740 -0.910652 -0.910564 -0.910476 R1 1.016054 1.016053 1.016055 1.016059 1.016065 R2 1.457156 1.457859 1.458559 1.459257 1.459950 R3 1.015999 1.016065 1.016130 1.016194 1.016258 R4 1.016054 1.016053 1.016055 1.016059 1.016065 R5 1.015998 1.016064 1.016129 1.016193 1.016257 A1 109.749474 109.653216 109.555972 109.457794 109.358696 A2 105.327167 105.261426 105.196882 105.133566 105.071399 A3 105.766223 105.714345 105.663055 105.612388 105.562326 A4 109.749365 109.653106 109.555869 109.457706 109.358630 A5 105.765942 105.714083 105.662821 105.612189 105.562165 A6 105.327344 105.261584 105.197026 105.133702 105.071533 D1 4.999925 5.999925 6.999925 7.999824 8.999824 D2 118.153384 119.006702 119.861897 120.718937 121.577916 D3 118.153372 119.006702 119.861895 120.718919 121.577871 D4 -128.693170 -127.986521 -127.276132 -126.561969 -125.844038 11 12 13 14 15 Eigenvalues -- -0.910390 -0.910304 -0.910218 -0.910134 -0.910051 R1 1.016073 1.016084 1.016097 1.016112 1.016130 R2 1.460640 1.461325 1.462004 1.462678 1.463346 R3 1.016321 1.016383 1.016444 1.016505 1.016566 R4 1.016073 1.016084 1.016097 1.016112 1.016129 R5 1.016320 1.016382 1.016444 1.016505 1.016566 A1 109.258738 109.157970 109.056446 108.954222 108.851355 A2 105.010415 104.950604 104.891958 104.834468 104.778123 A3 105.512911 105.464149 105.416057 105.368650 105.321942 A4 109.258698 109.157961 109.056468 108.954274 108.851434 A5 105.512795 105.464079 105.416034 105.368672 105.322007 A6 105.010551 104.950744 104.892103 104.834617 104.778274 D1 9.999824 10.999824 11.999824 12.999823 13.999823 D2 122.438809 123.301614 124.166342 125.032997 125.901586 D3 122.438727 123.301492 124.166178 125.032794 125.901348 D4 -125.122288 -124.396717 -123.667303 -122.934032 -122.196889 16 17 18 19 20 Eigenvalues -- -0.909970 -0.909889 -0.909810 -0.909733 -0.909657 R1 1.016150 1.016172 1.016197 1.016224 1.016253 R2 1.464008 1.464662 1.465308 1.465947 1.466577 R3 1.016626 1.016685 1.016744 1.016802 1.016860 R4 1.016149 1.016172 1.016196 1.016223 1.016253 R5 1.016626 1.016685 1.016744 1.016802 1.016860 A1 108.747907 108.643940 108.539520 108.434713 108.329587 A2 104.722913 104.668825 104.615848 104.563970 104.513179 A3 105.275947 105.230677 105.186147 105.142369 105.099356 A4 108.748009 108.644060 108.539652 108.434852 108.329728 A5 105.276050 105.230814 105.186312 105.142556 105.099560 A6 104.723064 104.668973 104.615991 104.564106 104.513304 D1 14.999823 15.999822 16.999822 17.999821 18.999820 D2 126.772113 127.644588 128.519015 129.395403 130.273758 D3 126.771849 127.644304 128.518720 129.395104 130.273463 D4 -121.455860 -120.710931 -119.962087 -119.209314 -118.452599 21 22 23 24 25 Eigenvalues -- -0.909582 -0.909510 -0.909439 -0.909370 -0.909303 R1 1.016284 1.016318 1.016354 1.016392 1.016433 R2 1.467198 1.467810 1.468413 1.469005 1.469587 R3 1.016917 1.016974 1.017030 1.017086 1.017141 R4 1.016284 1.016318 1.016354 1.016393 1.016433 R5 1.016917 1.016974 1.017030 1.017086 1.017141 A1 108.224212 108.118659 108.013003 107.907302 107.801660 A2 104.463461 104.414804 104.367194 104.320577 104.275017 A3 105.057119 105.015671 104.975021 104.935165 104.896148 A4 108.224353 108.118798 108.013138 107.907436 107.801793 A5 105.057335 105.015894 104.975248 104.935393 104.896374 A6 104.463575 104.414903 104.367275 104.320639 104.275058 D1 19.999820 20.999819 21.999818 22.999920 23.999919 D2 131.154088 132.036397 132.920692 133.807023 134.695304 D3 131.153802 132.036127 132.920442 133.806797 134.695104 D4 -117.691930 -116.927294 -116.158683 -115.386099 -114.609511 26 27 28 29 30 Eigenvalues -- -0.909238 -0.909175 -0.909114 -0.909056 -0.908999 R1 1.016475 1.016520 1.016566 1.016614 1.016664 R2 1.470159 1.470719 1.471268 1.471806 1.472332 R3 1.017196 1.017251 1.017304 1.017358 1.017411 R4 1.016476 1.016520 1.016567 1.016615 1.016665 R5 1.017196 1.017250 1.017304 1.017358 1.017411 A1 107.696145 107.590835 107.485810 107.381154 107.276951 A2 104.230459 104.186886 104.144279 104.102623 104.061899 A3 104.857950 104.820591 104.784074 104.748407 104.713594 A4 107.696282 107.590978 107.485964 107.381322 107.277135 A5 104.858173 104.820809 104.784288 104.748615 104.713798 A6 104.230478 104.186883 104.144259 104.102588 104.061856 D1 24.999918 25.999918 26.999917 27.999916 28.999916 D2 135.585580 136.477857 137.372135 138.268415 139.166698 D3 135.585406 136.477706 137.372004 138.268298 139.166586 D4 -113.828932 -113.044354 -112.255778 -111.463204 -110.666631 31 32 33 34 35 Eigenvalues -- -0.908944 -0.908891 -0.908841 -0.908792 -0.908746 R1 1.016716 1.016769 1.016824 1.016880 1.016938 R2 1.472846 1.473348 1.473838 1.474315 1.474779 R3 1.017463 1.017515 1.017567 1.017618 1.017668 R4 1.016717 1.016770 1.016824 1.016881 1.016938 R5 1.017463 1.017515 1.017567 1.017618 1.017668 A1 107.173287 107.070248 106.967921 106.866393 106.765752 A2 104.022089 103.983178 103.945149 103.907988 103.871686 A3 104.679640 104.646551 104.614332 104.582988 104.552526 A4 107.173488 107.070465 106.968151 106.866633 106.765996 A5 104.679841 104.646751 104.614533 104.583192 104.552734 A6 104.022046 103.983142 103.945127 103.907988 103.871710 D1 29.999915 30.999914 31.999913 32.999912 33.999912 D2 140.066984 140.969273 141.873563 142.779857 143.688156 D3 140.066868 140.969144 141.873413 142.779680 143.687950 D4 -109.866062 -109.061498 -108.252937 -107.440376 -106.623806 36 37 38 39 40 Eigenvalues -- -0.908701 -0.908659 -0.908618 -0.908580 -0.908543 R1 1.016996 1.017056 1.017116 1.017177 1.017239 R2 1.475231 1.475670 1.476096 1.476510 1.476910 R3 1.017718 1.017768 1.017817 1.017865 1.017913 R4 1.016996 1.017056 1.017116 1.017178 1.017239 R5 1.017718 1.017768 1.017817 1.017865 1.017913 A1 106.666084 106.567476 106.470013 106.373777 106.278851 A2 103.836232 103.801620 103.767846 103.734905 103.702797 A3 104.522954 104.494280 104.466515 104.439671 104.413760 A4 106.666325 106.567707 106.470225 106.373965 106.279008 A5 104.523167 104.494499 104.466738 104.439895 104.413981 A6 103.836282 103.801693 103.767937 103.735008 103.702903 D1 34.999911 35.999910 36.999909 37.999908 38.999906 D2 144.598465 145.510791 146.425143 147.341532 148.259974 D3 144.598231 145.510534 146.424871 147.341258 148.259709 D4 -105.803215 -104.978585 -104.149895 -103.317117 -102.480224 41 42 43 44 45 Eigenvalues -- -0.908509 -0.908476 -0.908445 -0.908416 -0.908389 R1 1.017302 1.017364 1.017427 1.017490 1.017553 R2 1.477297 1.477671 1.478032 1.478381 1.478716 R3 1.017960 1.018006 1.018051 1.018096 1.018140 R4 1.017302 1.017364 1.017427 1.017490 1.017553 R5 1.017960 1.018006 1.018051 1.018096 1.018140 A1 106.185314 106.093243 106.002713 105.913795 105.826559 A2 103.671519 103.641071 103.611453 103.582662 103.554701 A3 104.388796 104.364793 104.341767 104.319733 104.298711 A4 106.185436 106.093328 106.002761 105.913809 105.826545 A5 104.389011 104.364998 104.341957 104.319907 104.298865 A6 103.671622 103.641165 103.611534 103.582731 103.554761 D1 39.999905 40.999904 41.999903 42.999902 43.999900 D2 149.180483 150.103079 151.027778 151.954600 152.883565 D3 149.180239 150.102864 151.027596 151.954452 152.883444 D4 -101.639183 -100.793962 -99.944528 -99.090850 -98.232892 46 47 48 49 50 Eigenvalues -- -0.908363 -0.908339 -0.908317 -0.908295 -0.908276 R1 1.017616 1.017678 1.017739 1.017800 1.017860 R2 1.479038 1.479348 1.479645 1.479929 1.480201 R3 1.018182 1.018224 1.018265 1.018305 1.018343 R4 1.017615 1.017677 1.017739 1.017800 1.017860 R5 1.018183 1.018225 1.018266 1.018305 1.018344 A1 105.741073 105.657400 105.575606 105.495749 105.417889 A2 103.527569 103.501272 103.475815 103.451207 103.427461 A3 104.278717 104.259772 104.241898 104.225119 104.209459 A4 105.741036 105.657349 105.575545 105.495684 105.417822 A5 104.278850 104.259884 104.241988 104.225185 104.209500 A6 103.527628 103.501337 103.475893 103.451304 103.427579 D1 44.999899 45.999897 46.999896 47.999895 48.999893 D2 153.814691 154.747998 155.683506 156.621236 157.561209 D3 153.814588 154.747903 155.683408 156.621127 157.561087 D4 -97.370620 -96.503997 -95.632982 -94.757532 -93.877597 51 52 53 54 55 Eigenvalues -- -0.908258 -0.908241 -0.908225 -0.908211 -0.908198 R1 1.017919 1.017977 1.018034 1.018090 1.018143 R2 1.480460 1.480707 1.480942 1.481165 1.481375 R3 1.018381 1.018417 1.018451 1.018485 1.018516 R4 1.017919 1.017977 1.018034 1.018089 1.018143 R5 1.018381 1.018417 1.018452 1.018485 1.018517 A1 105.342082 105.268381 105.196836 105.127493 105.060395 A2 103.404590 103.382612 103.361547 103.341415 103.322239 A3 104.194946 104.181609 104.169482 104.158599 104.148997 A4 105.342012 105.268306 105.196750 105.127390 105.060268 A5 104.194961 104.181595 104.169435 104.158516 104.148876 A6 103.404729 103.382766 103.361708 103.341572 103.322381 D1 49.999891 50.999890 51.999888 52.999886 53.999884 D2 158.503450 159.447987 160.394848 161.344070 162.295688 D3 158.503317 159.447850 160.394720 161.343965 162.295623 D4 -92.993124 -92.104053 -91.210319 -90.311852 -89.408574 56 57 58 59 60 Eigenvalues -- -0.908185 -0.908174 -0.908164 -0.908155 -0.908147 R1 1.018195 1.018246 1.018294 1.018341 1.018385 R2 1.481574 1.481761 1.481936 1.482100 1.482251 R3 1.018546 1.018575 1.018602 1.018626 1.018649 R4 1.018195 1.018245 1.018294 1.018340 1.018384 R5 1.018547 1.018575 1.018601 1.018626 1.018649 A1 104.995579 104.933082 104.872934 104.815161 104.759786 A2 103.304045 103.286858 103.270706 103.255618 103.241625 A3 104.140718 104.133804 104.128303 104.124265 104.121744 A4 104.995424 104.932894 104.872712 104.814907 104.759506 A5 104.140557 104.133605 104.128069 104.124002 104.121460 A6 103.304160 103.286937 103.270744 103.255614 103.241583 D1 54.999883 55.999881 56.999879 57.999877 58.999875 D2 163.249746 164.206289 165.165367 166.127033 167.091344 D3 163.249734 164.206341 165.165488 166.127221 167.091589 D4 -88.500403 -87.587251 -86.669024 -85.745622 -84.816942 61 62 63 64 65 Eigenvalues -- -0.908139 -0.908132 -0.908126 -0.908121 -0.908116 R1 1.018427 1.018466 1.018503 1.018538 1.018570 R2 1.482391 1.482520 1.482637 1.482742 1.482836 R3 1.018670 1.018688 1.018705 1.018719 1.018730 R4 1.018426 1.018466 1.018503 1.018538 1.018569 R5 1.018669 1.018688 1.018704 1.018718 1.018729 A1 104.706830 104.656308 104.608234 104.562619 104.519470 A2 103.228759 103.217058 103.206558 103.197302 103.189335 A3 104.120798 104.121486 104.123874 104.128028 104.134020 A4 104.706532 104.656003 104.607933 104.562334 104.519212 A5 104.120501 104.121188 104.123584 104.127755 104.133771 A6 103.228691 103.216975 103.206476 103.197235 103.189293 D1 59.999872 60.999870 61.999868 62.999866 63.999863 D2 168.058357 169.028132 170.000731 170.976213 171.954644 D3 168.058642 169.028436 170.001029 170.976483 171.954867 D4 -83.882874 -82.943302 -81.998109 -81.047169 -80.090353 66 67 68 69 70 Eigenvalues -- -0.908112 -0.908109 -0.908106 -0.908104 -0.908102 R1 1.018599 1.018625 1.018648 1.018668 1.018685 R2 1.482919 1.482989 1.483048 1.483095 1.483130 R3 1.018739 1.018745 1.018749 1.018749 1.018747 R4 1.018598 1.018625 1.018648 1.018668 1.018685 R5 1.018738 1.018745 1.018748 1.018749 1.018746 A1 104.478793 104.440593 104.404871 104.371628 104.340863 A2 103.182706 103.177471 103.173687 103.171420 103.170738 A3 104.141923 104.151816 104.163782 104.177908 104.194284 A4 104.478570 104.440409 104.404728 104.371523 104.340794 A5 104.141704 104.151631 104.163630 104.177788 104.194194 A6 103.182696 103.177490 103.173731 103.171477 103.170796 D1 64.999861 65.999858 66.999856 67.999853 68.999850 D2 172.936088 173.920619 174.908316 175.899267 176.893571 D3 172.936255 173.920727 174.908372 175.899283 176.893564 D4 -79.127518 -78.158512 -77.183168 -76.201303 -75.212715 71 72 73 74 75 Eigenvalues -- -0.908100 -0.908100 -0.908099 -0.908100 -0.908100 R1 1.018699 1.018710 1.018717 1.018721 1.018722 R2 1.483153 1.483164 1.483162 1.483147 1.483120 R3 1.018742 1.018733 1.018721 1.018706 1.018687 R4 1.018699 1.018710 1.018718 1.018722 1.018723 R5 1.018741 1.018733 1.018721 1.018705 1.018686 A1 104.312574 104.286757 104.263407 104.242521 104.224093 A2 103.171714 103.174426 103.178954 103.185384 103.193805 A3 104.213006 104.234172 104.257883 104.284246 104.313368 A4 104.312535 104.286745 104.263420 104.242557 104.224153 A5 104.212942 104.234132 104.257867 104.284254 104.313403 A6 103.171762 103.174454 103.178958 103.185363 103.193762 D1 69.999847 70.999844 71.999841 72.999838 73.999834 D2 177.891338 178.892686 179.897741 -179.093362 -178.080483 D3 177.891322 178.892672 179.897738 -179.093354 -178.080469 D4 -74.217188 -73.214486 -72.204362 -71.186554 -70.160786 76 77 78 79 80 Eigenvalues -- -0.908102 -0.908103 -0.908106 -0.908109 -0.908112 R1 1.018719 1.018713 1.018704 1.018691 1.018674 R2 1.483078 1.483023 1.482954 1.482870 1.482771 R3 1.018664 1.018638 1.018607 1.018573 1.018534 R4 1.018720 1.018714 1.018704 1.018691 1.018674 R5 1.018664 1.018637 1.018607 1.018573 1.018534 A1 104.208119 104.194595 104.183521 104.174898 104.168730 A2 103.204308 103.216989 103.231950 103.249298 103.269149 A3 104.345362 104.380341 104.418426 104.459737 104.504402 A4 104.208204 104.194709 104.183666 104.175077 104.168944 A5 104.345427 104.380441 104.418565 104.459917 104.504622 A6 103.204251 103.216929 103.231900 103.249270 103.269152 D1 74.999831 75.999827 76.999823 77.999819 78.999815 D2 -177.063475 -176.042183 -175.016449 -173.986104 -172.950968 D3 -177.063465 -176.042193 -175.016494 -173.986199 -172.951124 D4 -69.126770 -68.084203 -67.032766 -65.972122 -64.901907 81 82 83 84 85 Eigenvalues -- -0.908117 -0.908122 -0.908127 -0.908134 -0.908142 R1 1.018653 1.018629 1.018601 1.018569 1.018533 R2 1.482656 1.482525 1.482377 1.482210 1.482026 R3 1.018491 1.018443 1.018391 1.018334 1.018273 R4 1.018654 1.018630 1.018601 1.018569 1.018533 R5 1.018491 1.018443 1.018391 1.018335 1.018273 A1 104.165012 104.163793 104.165064 104.168857 104.175201 A2 103.291585 103.316821 103.344967 103.376172 103.410599 A3 104.552537 104.604310 104.659835 104.719261 104.782732 A4 104.165259 104.164066 104.165355 104.169154 104.175493 A5 104.552793 104.604594 104.660136 104.719564 104.783025 A6 103.291622 103.316889 103.345054 103.376261 103.410672 D1 79.999914 80.999912 81.999910 82.999908 83.999905 D2 -171.910804 -170.865500 -169.814788 -168.758427 -167.696150 D3 -171.911022 -170.865771 -169.815092 -168.758737 -167.696439 D4 -63.821741 -62.731183 -61.629790 -60.517072 -59.392494 86 87 88 89 90 Eigenvalues -- -0.908151 -0.908160 -0.908171 -0.908184 -0.908198 R1 1.018493 1.018449 1.018401 1.018348 1.018292 R2 1.481821 1.481596 1.481349 1.481079 1.480784 R3 1.018207 1.018135 1.018059 1.017978 1.017891 R4 1.018493 1.018449 1.018401 1.018348 1.018291 R5 1.018207 1.018136 1.018060 1.017978 1.017891 A1 104.184133 104.195697 104.209943 104.226931 104.246731 A2 103.448421 103.489821 103.534990 103.584131 103.637452 A3 104.850399 104.922414 104.998935 105.080122 105.166140 A4 104.184408 104.195944 104.210155 104.227104 104.246862 A5 104.850669 104.922654 104.999139 105.080290 105.166275 A6 103.448462 103.489819 103.534940 103.584035 103.637318 D1 84.999903 85.999900 86.999898 87.999895 88.999892 D2 -166.627670 -165.552676 -164.470834 -163.381788 -162.285165 D3 -166.627911 -165.552849 -164.470930 -163.381806 -162.285115 D4 -58.255484 -57.105426 -55.941661 -54.763490 -53.570173 91 92 93 94 95 Eigenvalues -- -0.908213 -0.908230 -0.908249 -0.908270 -0.908293 R1 1.018230 1.018164 1.018094 1.018018 1.017938 R2 1.480464 1.480117 1.479741 1.479334 1.478895 R3 1.017799 1.017701 1.017598 1.017490 1.017376 R4 1.018230 1.018164 1.018093 1.018018 1.017938 R5 1.017799 1.017702 1.017599 1.017490 1.017376 A1 104.269421 104.295090 104.323837 104.355774 104.391022 A2 103.695168 103.757502 103.824678 103.896927 103.974484 A3 105.257156 105.353338 105.454856 105.561884 105.674596 A4 104.269511 104.295140 104.323850 104.355751 104.390963 A5 105.257263 105.353425 105.454930 105.561948 105.674649 A6 103.695009 103.757332 103.824509 103.896768 103.974341 D1 89.999889 90.999886 91.999882 92.999879 93.999875 D2 -161.180575 -160.067614 -158.945863 -157.814887 -156.674229 D3 -161.180473 -160.067477 -158.945709 -157.814727 -156.674068 D4 -52.360937 -51.134977 -49.891454 -48.629493 -47.348172 96 97 98 99 100 Eigenvalues -- -0.908319 -0.908347 -0.908378 -0.908411 -0.908448 R1 1.017853 1.017763 1.017667 1.017566 1.017460 R2 1.478422 1.477911 1.477362 1.476771 1.476137 R3 1.017256 1.017131 1.017000 1.016864 1.016722 R4 1.017852 1.017762 1.017667 1.017566 1.017460 R5 1.017257 1.017131 1.017000 1.016864 1.016722 A1 104.429717 104.472010 104.518066 104.568068 104.622211 A2 104.057597 104.146524 104.241537 104.342917 104.450951 A3 105.793169 105.917786 106.048634 106.185902 106.329778 A4 104.429622 104.471880 104.517900 104.567871 104.621989 A5 105.793209 105.917807 106.048627 106.185861 106.329697 A6 104.057469 104.146408 104.241430 104.342817 104.450858 D1 94.999871 95.999867 96.999862 97.999858 98.999853 D2 -155.523403 -154.361886 -153.189114 -152.004483 -150.807358 D3 -155.523240 -154.361714 -153.188927 -152.004276 -150.807133 D4 -46.046514 -44.723467 -43.377903 -42.008617 -40.614344 101 102 103 104 105 Eigenvalues -- -0.908488 -0.908532 -0.908580 -0.908632 -0.908687 R1 1.017348 1.017230 1.017106 1.016976 1.016841 R2 1.475455 1.474723 1.473939 1.473099 1.472201 R3 1.016575 1.016423 1.016265 1.016103 1.015936 R4 1.017348 1.017230 1.017106 1.016976 1.016841 R5 1.016575 1.016422 1.016265 1.016103 1.015936 A1 104.680705 104.743773 104.811646 104.884562 104.962751 A2 104.565924 104.688108 104.817759 104.955104 105.100293 A3 106.480445 106.638075 106.802824 106.974820 107.154153 A4 104.680467 104.743528 104.811403 104.884330 104.962531 A5 106.480323 106.637915 106.802632 106.974608 107.153933 A6 104.565843 104.688047 104.817724 104.955098 105.100314 D1 99.999848 100.999842 101.999837 102.999831 103.999923 D2 -149.597080 -148.372978 -147.134383 -145.880642 -144.611085 D3 -149.596844 -148.372743 -147.134165 -145.880451 -144.610923 D4 -39.193771 -37.745564 -36.268385 -34.760924 -33.221930 106 107 108 109 110 Eigenvalues -- -0.908748 -0.908813 -0.908883 -0.908958 -0.909038 R1 1.016699 1.016550 1.016396 1.016235 1.016069 R2 1.471240 1.470216 1.469125 1.467965 1.466735 R3 1.015766 1.015592 1.015415 1.015236 1.015056 R4 1.016699 1.016550 1.016396 1.016235 1.016069 R5 1.015766 1.015591 1.015415 1.015236 1.015055 A1 105.046493 105.135977 105.231428 105.333019 105.440874 A2 105.253541 105.414900 105.584349 105.761786 105.946966 A3 107.340923 107.535110 107.736666 107.945461 108.161259 A4 105.046282 105.135768 105.231215 105.332798 105.440648 A5 107.340705 107.534903 107.736474 107.945288 108.161105 A6 105.253575 105.414928 105.584355 105.761760 105.946915 D1 104.999920 105.999917 106.999915 107.999912 108.999909 D2 -143.325208 -142.022452 -140.702391 -139.364709 -138.009282 D3 -143.325063 -142.022303 -140.702218 -139.364502 -138.009048 D4 -31.650191 -30.044672 -28.404523 -26.729123 -25.018240 111 112 113 114 115 Eigenvalues -- -0.909124 -0.909215 -0.909311 -0.909413 -0.909520 R1 1.015897 1.015720 1.015538 1.015352 1.015163 R2 1.465433 1.464062 1.462622 1.461117 1.459554 R3 1.014876 1.014697 1.014520 1.014348 1.014183 R4 1.015897 1.015720 1.015538 1.015352 1.015164 R5 1.014875 1.014696 1.014520 1.014348 1.014182 A1 105.555042 105.675474 105.801990 105.934237 106.071656 A2 106.139488 106.338753 106.543933 106.753923 106.967302 A3 108.383697 108.612252 108.846208 109.084625 109.326295 A4 105.554818 105.675262 105.801796 105.934067 106.071509 A5 108.383559 108.612127 108.846094 109.084519 109.326197 A6 106.139426 106.338698 106.543896 106.753899 106.967273 D1 109.999907 110.999905 111.999903 112.999901 113.999900 D2 -136.636238 -135.246045 -133.839598 -132.418331 -130.984322 D3 -136.635998 -135.245821 -133.839404 -132.418165 -130.984164 D4 -23.272144 -21.491770 -19.678904 -17.836397 -15.968386 116 117 118 119 120 Eigenvalues -- -0.909632 -0.909749 -0.909871 -0.909996 -0.910125 R1 1.014973 1.014783 1.014594 1.014409 1.014229 R2 1.457941 1.456289 1.454613 1.452931 1.451259 R3 1.014025 1.013878 1.013744 1.013625 1.013523 R4 1.014973 1.014783 1.014594 1.014409 1.014229 R5 1.014025 1.013878 1.013744 1.013625 1.013523 A1 106.213438 106.358501 106.505489 106.652791 106.798591 A2 107.182303 107.396818 107.608436 107.814524 108.012342 A3 109.569724 109.813120 110.054425 110.291370 110.521571 A4 106.213312 106.358395 106.505400 106.652715 106.798523 A5 109.569635 109.813044 110.054363 110.291320 110.521526 A6 107.182244 107.396707 107.608262 107.814288 108.012053 D1 114.999899 115.999900 116.999901 117.999903 118.999905 D2 -129.540392 -128.090159 -126.638037 -125.189155 -123.749185 D3 -129.540212 -128.089933 -126.637750 -125.188806 -123.748778 D4 -14.080503 -12.179991 -10.275688 -8.377863 -6.497869 121 122 123 124 125 Eigenvalues -- -0.910256 -0.910390 -0.910524 -0.910660 -0.910795 R1 1.014057 1.013895 1.013744 1.013605 1.013480 R2 1.449620 1.448031 1.446511 1.445075 1.443735 R3 1.013440 1.013377 1.013334 1.013313 1.013312 R4 1.014058 1.013895 1.013744 1.013606 1.013481 R5 1.013440 1.013377 1.013335 1.013313 1.013312 A1 106.940959 107.077950 107.207863 107.329113 107.440592 A2 108.199201 108.372608 108.530612 108.671693 108.794960 A3 110.742662 110.952426 111.149078 111.331175 111.497818 A4 106.940894 107.077889 107.207816 107.329098 107.440625 A5 110.742614 110.952368 111.149013 111.331113 111.497773 A6 108.198875 108.372265 108.530280 108.671400 108.794729 D1 119.999909 120.999911 121.999917 122.999922 123.999928 D2 -122.324048 -120.919597 -119.540848 -118.192203 -116.876798 D3 -122.323592 -120.919115 -119.540381 -118.191802 -116.876511 D4 -4.647549 -2.838623 -1.081146 0.616072 2.246763 126 127 128 129 130 Eigenvalues -- -0.910929 -0.911061 -0.911191 -0.911318 -0.911442 R1 1.013368 1.013270 1.013185 1.013113 1.013052 R2 1.442498 1.441367 1.440342 1.439422 1.438602 R3 1.013331 1.013367 1.013421 1.013490 1.013573 R4 1.013369 1.013271 1.013186 1.013113 1.013052 R5 1.013331 1.013367 1.013421 1.013490 1.013573 A1 107.541563 107.631681 107.710956 107.779601 107.838150 A2 108.900170 108.987592 109.057933 109.112117 109.151286 A3 111.648654 111.783780 111.903678 112.009058 112.100822 A4 107.541656 107.631834 107.711162 107.779846 107.838417 A5 111.648635 111.783790 111.903711 112.009101 112.100862 A6 108.900005 108.987480 109.057849 109.112028 109.151163 D1 124.999934 125.999939 126.999862 127.999873 128.999884 D2 -115.596481 -114.351922 -113.142798 -111.967878 -110.825471 D3 -115.596327 -114.351890 -113.142847 -111.967954 -110.825519 D4 3.807258 5.296249 6.714493 8.064295 9.349127 131 132 133 134 135 Eigenvalues -- -0.911562 -0.911678 -0.911789 -0.911896 -0.911997 R1 1.013002 1.012962 1.012932 1.012909 1.012895 R2 1.437876 1.437239 1.436685 1.436208 1.435800 R3 1.013668 1.013773 1.013889 1.014012 1.014143 R4 1.013003 1.012963 1.012932 1.012910 1.012895 R5 1.013668 1.013774 1.013889 1.014013 1.014144 A1 107.887147 107.927255 107.959156 107.983531 108.001033 A2 109.176688 109.189537 109.191027 109.182281 109.164340 A3 112.179988 112.247559 112.304530 112.351852 112.390412 A4 107.887419 107.927519 107.959406 107.983762 108.001250 A5 112.180011 112.247557 112.304499 112.351794 112.390337 A6 109.176509 109.189288 109.190706 109.181895 109.163907 D1 129.999893 130.999901 131.999909 132.999915 133.999921 D2 -109.713463 -108.629603 -107.571568 -106.537072 -105.523931 D3 -109.713435 -108.629468 -107.571315 -106.536710 -105.523489 D4 10.573209 11.741027 12.857209 13.926303 14.952659 136 137 138 139 140 Eigenvalues -- -0.912093 -0.912184 -0.912269 -0.912348 -0.912421 R1 1.012887 1.012885 1.012890 1.012899 1.012913 R2 1.435458 1.435175 1.434947 1.434770 1.434640 R3 1.014281 1.014424 1.014572 1.014724 1.014880 R4 1.012887 1.012886 1.012890 1.012899 1.012913 R5 1.014281 1.014424 1.014572 1.014724 1.014880 A1 108.012282 108.017856 108.018287 108.014062 108.005625 A2 109.138155 109.104587 109.064409 109.018316 108.966926 A3 112.421028 112.444442 112.461325 112.472282 112.477852 A4 108.012492 108.018068 108.018510 108.014303 108.005888 A5 112.420946 112.444366 112.461268 112.472253 112.477859 A6 109.137696 109.104125 109.063967 109.017909 108.966565 D1 134.999926 135.999930 136.999934 137.999937 138.999940 D2 -104.530104 -103.553702 -102.593003 -101.646442 -100.712606 D3 -104.529620 -103.553221 -102.592565 -101.646078 -100.712335 D4 15.940350 16.893147 17.814499 18.707543 19.575119 141 142 143 144 145 Eigenvalues -- -0.912489 -0.912550 -0.912606 -0.912655 -0.912698 R1 1.012931 1.012954 1.012980 1.013009 1.013042 R2 1.434553 1.434506 1.434496 1.434521 1.434578 R3 1.015039 1.015201 1.015365 1.015532 1.015700 R4 1.012932 1.012954 1.012980 1.013009 1.013042 R5 1.015039 1.015201 1.015365 1.015532 1.015699 A1 107.993382 107.977697 107.958917 107.937300 107.913164 A2 108.910789 108.850396 108.786206 108.718569 108.647817 A3 112.478519 112.474714 112.466830 112.455196 112.440092 A4 107.993666 107.977997 107.959223 107.937601 107.913449 A5 112.478563 112.474791 112.466936 112.455322 112.440229 A6 108.910476 108.850125 108.785967 108.718347 108.647595 D1 139.999942 140.999944 141.999865 142.999869 143.999873 D2 -99.790223 -98.878149 -97.975387 -97.080928 -96.194014 D3 -99.790049 -98.878059 -97.975359 -97.080928 -96.194010 D4 20.419786 21.243847 22.049389 22.838275 23.612103 146 147 148 149 150 Eigenvalues -- -0.912735 -0.912765 -0.912790 -0.912808 -0.912820 R1 1.013077 1.013115 1.013156 1.013199 1.013244 R2 1.434666 1.434781 1.434924 1.435092 1.435283 R3 1.015869 1.016039 1.016210 1.016382 1.016555 R4 1.013077 1.013115 1.013156 1.013199 1.013244 R5 1.015869 1.016039 1.016211 1.016383 1.016555 A1 107.886729 107.858227 107.827863 107.795823 107.762281 A2 108.574289 108.498243 108.419924 108.339550 108.257320 A3 112.421831 112.400641 112.376737 112.350318 112.321562 A4 107.886988 107.858451 107.828046 107.795967 107.762389 A5 112.421970 112.400773 112.376859 112.350428 112.321661 A6 108.574052 108.497980 108.419628 108.339221 108.256962 D1 144.999876 145.999879 146.999882 147.999884 148.999886 D2 -95.313840 -94.439742 -93.571095 -92.707335 -91.847946 D3 -95.313801 -94.439642 -93.570923 -92.707088 -91.847633 D4 24.372483 25.120737 25.858099 26.585693 27.304534 151 152 153 154 155 Eigenvalues -- -0.912826 -0.912825 -0.912819 -0.912806 -0.912787 R1 1.013291 1.013341 1.013392 1.013445 1.013499 R2 1.435497 1.435732 1.435988 1.436262 1.436554 R3 1.016727 1.016900 1.017072 1.017244 1.017416 R4 1.013292 1.013341 1.013392 1.013445 1.013499 R5 1.016728 1.016900 1.017073 1.017245 1.017416 A1 107.727399 107.691326 107.654203 107.616164 107.577332 A2 108.173411 108.087989 108.001204 107.913196 107.824095 A3 112.290632 112.257678 112.222837 112.186238 112.148000 A4 107.727478 107.691385 107.654252 107.616209 107.577379 A5 112.290722 112.257763 112.222920 112.186321 112.148083 A6 108.173033 108.087601 108.000816 107.912817 107.823730 D1 149.999888 150.999890 151.999891 152.999892 153.999893 D2 -90.992460 -90.140448 -89.291521 -88.445320 -87.601518 D3 -90.992098 -90.140059 -89.291124 -88.444932 -87.601148 D4 28.015554 28.719604 29.417464 30.109856 30.797441 156 157 158 159 160 Eigenvalues -- -0.912762 -0.912731 -0.912694 -0.912651 -0.912602 R1 1.013555 1.013613 1.013672 1.013732 1.013794 R2 1.436864 1.437191 1.437533 1.437890 1.438262 R3 1.017587 1.017757 1.017927 1.018095 1.018262 R4 1.013556 1.013613 1.013672 1.013732 1.013794 R5 1.017588 1.017758 1.017927 1.018096 1.018263 A1 107.537826 107.497755 107.457224 107.416331 107.375167 A2 107.734020 107.643083 107.551386 107.459021 107.366076 A3 112.108231 112.067036 112.024507 111.980734 111.935796 A4 107.537876 107.497808 107.457276 107.416374 107.375195 A5 112.108315 112.067116 112.024582 111.980799 111.935850 A6 107.733669 107.642743 107.551050 107.458685 107.365733 D1 154.999894 155.999895 156.999895 157.999896 158.999896 D2 -86.759811 -85.919920 -85.081587 -84.244570 -83.408646 D3 -86.759461 -85.919584 -85.081252 -84.244224 -83.408277 D4 31.480835 32.160602 32.837265 33.511310 34.183181 161 162 163 164 165 Eigenvalues -- -0.912548 -0.912487 -0.912421 -0.912348 -0.912271 R1 1.013856 1.013920 1.013985 1.014050 1.014117 R2 1.438648 1.439047 1.439459 1.439883 1.440319 R3 1.018428 1.018592 1.018755 1.018916 1.019075 R4 1.013857 1.013920 1.013985 1.014051 1.014117 R5 1.018429 1.018593 1.018756 1.018917 1.019077 A1 107.333818 107.292364 107.250881 107.209443 107.168118 A2 107.272629 107.178751 107.084511 106.989971 106.895190 A3 111.889769 111.842722 111.794720 111.745824 111.696093 A4 107.333824 107.292344 107.250834 107.209369 107.168020 A5 111.889810 111.842752 111.794742 111.745842 111.696111 A6 107.272277 107.178392 107.084148 106.989613 106.894845 D1 159.999896 160.999896 161.999897 162.999897 163.999896 D2 -82.573605 -81.739254 -80.905411 -80.071911 -79.238598 D3 -82.573205 -81.738823 -80.904956 -80.071443 -79.238133 D4 34.853293 35.522027 36.189736 36.856750 37.523374 166 167 168 169 170 Eigenvalues -- -0.912187 -0.912098 -0.912004 -0.911904 -0.911799 R1 1.014184 1.014252 1.014321 1.014391 1.014461 R2 1.440767 1.441227 1.441696 1.442176 1.442667 R3 1.019233 1.019388 1.019542 1.019693 1.019841 R4 1.014185 1.014253 1.014322 1.014391 1.014461 R5 1.019234 1.019390 1.019543 1.019694 1.019843 A1 107.126981 107.086075 107.045479 107.005259 106.965471 A2 106.800242 106.705142 106.609990 106.514802 106.419647 A3 111.645587 111.594317 111.542431 111.489892 111.436779 A4 107.126866 107.085949 107.045348 107.005128 106.965344 A5 111.645610 111.594346 111.542468 111.489936 111.436826 A6 106.799919 106.704848 106.609730 106.514576 106.419451 D1 164.999910 165.999911 166.999910 167.999910 168.999910 D2 -78.405286 -77.571954 -76.738342 -75.904422 -75.070044 D3 -78.404840 -77.571541 -76.737972 -75.904098 -75.069761 D4 38.189964 38.856595 39.523775 40.191570 40.860285 171 172 173 174 175 Eigenvalues -- -0.911688 -0.911573 -0.911452 -0.911326 -0.911195 R1 1.014531 1.014603 1.014674 1.014746 1.014818 R2 1.443167 1.443676 1.444195 1.444723 1.445259 R3 1.019988 1.020131 1.020272 1.020410 1.020545 R4 1.014532 1.014603 1.014674 1.014746 1.014818 R5 1.019989 1.020132 1.020273 1.020411 1.020546 A1 106.926173 106.887426 106.849288 106.811814 106.775057 A2 106.324580 106.229650 106.134912 106.040417 105.946217 A3 111.383147 111.329038 111.274501 111.219585 111.164336 A4 106.926050 106.887304 106.849162 106.811678 106.774905 A5 111.383192 111.329076 111.274527 111.219593 111.164323 A6 106.324407 106.229489 106.134748 106.040237 105.946008 D1 169.999910 170.999910 171.999909 172.999909 173.999909 D2 -74.235089 -73.399451 -72.563016 -71.725674 -70.887312 D3 -74.234835 -73.399207 -72.562762 -71.725386 -70.886970 D4 41.530166 42.201433 42.874313 43.549032 44.225809 176 177 178 179 180 Eigenvalues -- -0.911059 -0.910919 -0.910773 -0.910623 -0.910469 R1 1.014890 1.014962 1.015034 1.015107 1.015179 R2 1.445804 1.446357 1.446917 1.447485 1.448060 R3 1.020677 1.020806 1.020932 1.021054 1.021173 R4 1.014890 1.014962 1.015034 1.015107 1.015179 R5 1.020678 1.020807 1.020933 1.021055 1.021174 A1 106.739071 106.703904 106.669607 106.636225 106.603807 A2 105.852365 105.758911 105.665906 105.573402 105.481452 A3 111.108798 111.053017 110.997034 110.940894 110.884636 A4 106.738898 106.703710 106.669391 106.635994 106.603565 A5 111.108764 111.052964 110.996969 110.940823 110.884571 A6 105.852117 105.758620 105.665572 105.573031 105.481053 D1 174.999908 175.999908 176.999907 177.999907 178.999906 D2 -70.047820 -69.207087 -68.365005 -67.521468 -66.676374 D3 -70.047411 -69.206606 -68.364456 -67.520865 -66.675737 D4 44.904861 45.586399 46.270632 46.957760 47.647983 181 182 183 184 185 Eigenvalues -- -0.910310 -0.910146 -0.909979 -0.909807 -0.909631 R1 1.015251 1.015322 1.015394 1.015465 1.015535 R2 1.448643 1.449232 1.449827 1.450429 1.451038 R3 1.021288 1.021400 1.021507 1.021611 1.021711 R4 1.015251 1.015323 1.015394 1.015465 1.015536 R5 1.021289 1.021401 1.021509 1.021613 1.021713 A1 106.572396 106.542039 106.512778 106.484658 106.457721 A2 105.390107 105.299422 105.209453 105.120257 105.031895 A3 110.828302 110.771933 110.715566 110.659242 110.603000 A4 106.572152 106.541800 106.512552 106.484449 106.457532 A5 110.828252 110.771907 110.715573 110.659287 110.603083 A6 105.389694 105.299010 105.209055 105.119887 105.031559 D1 179.999905 -179.000096 -178.000096 -177.000097 -176.000098 D2 -65.829624 -64.981122 -64.130777 -63.278499 -62.424199 D3 -65.828977 -64.980493 -64.130189 -63.277971 -62.423744 D4 48.341493 49.038480 49.739130 50.443627 51.152155 186 187 188 189 190 Eigenvalues -- -0.909451 -0.909267 -0.909080 -0.908889 -0.908694 R1 1.015605 1.015675 1.015744 1.015812 1.015879 R2 1.451652 1.452271 1.452896 1.453526 1.454161 R3 1.021807 1.021898 1.021986 1.022069 1.022147 R4 1.015606 1.015675 1.015744 1.015812 1.015879 R5 1.021808 1.021900 1.021987 1.022070 1.022149 A1 106.432008 106.407562 106.384423 106.362631 106.342225 A2 104.944427 104.857917 104.772431 104.688038 104.604808 A3 110.546877 110.490912 110.435143 110.379609 110.324347 A4 106.431841 106.407416 106.384294 106.362515 106.342119 A5 110.546998 110.491066 110.435322 110.379802 110.324544 A6 104.944130 104.857659 104.772207 104.687840 104.604625 D1 -175.000099 -174.000100 -173.000101 -172.000102 -171.000103 D2 -61.567788 -60.709177 -59.848273 -58.984981 -58.119201 D3 -61.567410 -60.708871 -59.848028 -58.984780 -58.119025 D4 51.864901 52.582052 53.303800 54.030341 54.761878 191 192 193 194 195 Eigenvalues -- -0.908497 -0.908296 -0.908091 -0.907884 -0.907674 R1 1.015945 1.016011 1.016076 1.016139 1.016202 R2 1.454801 1.455445 1.456093 1.456744 1.457399 R3 1.022221 1.022290 1.022355 1.022414 1.022469 R4 1.015946 1.016011 1.016076 1.016139 1.016202 R5 1.022223 1.022292 1.022356 1.022416 1.022471 A1 106.323243 106.305725 106.289705 106.275220 106.262305 A2 104.522814 104.442133 104.362841 104.285017 104.208745 A3 110.269393 110.214787 110.160562 110.106755 110.053400 A4 106.323142 106.305627 106.289608 106.275125 106.262214 A5 110.269584 110.214962 110.160715 110.106880 110.053496 A6 104.522635 104.441946 104.362636 104.284790 104.208491 D1 -170.000104 -169.000106 -168.000107 -167.000108 -166.000110 D2 -57.250830 -56.379758 -55.505878 -54.629074 -53.749231 D3 -57.250658 -56.379572 -55.505662 -54.628819 -53.748934 D4 55.498616 56.240776 56.988567 57.742215 58.501945 196 197 198 199 200 Eigenvalues -- -0.907462 -0.907247 -0.907030 -0.906810 -0.906589 R1 1.016263 1.016323 1.016382 1.016439 1.016495 R2 1.458057 1.458717 1.459380 1.460044 1.460710 R3 1.022519 1.022563 1.022603 1.022637 1.022666 R4 1.016263 1.016323 1.016382 1.016440 1.016496 R5 1.022520 1.022565 1.022604 1.022638 1.022667 A1 106.250993 106.241318 106.233312 106.227007 106.222433 A2 104.134108 104.061190 103.990080 103.920868 103.853644 A3 110.000531 109.948179 109.896376 109.845150 109.794530 A4 106.250911 106.241249 106.233261 106.226978 106.222431 A5 110.000599 109.948222 109.896397 109.845156 109.794527 A6 104.133827 104.060889 103.989764 103.920546 103.853325 D1 -165.000111 -164.000113 -163.000114 -162.000116 -161.000118 D2 -52.866232 -51.979961 -51.090300 -50.197136 -49.300354 D3 -52.865896 -51.979595 -51.089918 -50.196752 -49.299982 D4 59.267983 60.040557 60.819896 61.606228 62.399783 201 202 203 204 205 Eigenvalues -- -0.906366 -0.906141 -0.905915 -0.905688 -0.905459 R1 1.016550 1.016603 1.016655 1.016706 1.016755 R2 1.461377 1.462044 1.462712 1.463379 1.464045 R3 1.022689 1.022708 1.022720 1.022727 1.022728 R4 1.016551 1.016604 1.016656 1.016706 1.016755 R5 1.022690 1.022708 1.022720 1.022727 1.022728 A1 106.219622 106.218601 106.219401 106.222048 106.226569 A2 103.788503 103.725540 103.664854 103.606546 103.550716 A3 109.744543 109.695214 109.646568 109.598630 109.551420 A4 106.219647 106.218655 106.219481 106.222152 106.226693 A5 109.744535 109.695206 109.646562 109.598628 109.551424 A6 103.788194 103.725248 103.664582 103.606293 103.550484 D1 -160.000119 -159.000121 -158.000123 -157.000125 -156.000127 D2 -48.399838 -47.495475 -46.587148 -45.674740 -44.758129 D3 -48.399490 -47.495160 -46.586871 -45.674500 -44.757924 D4 63.200791 64.009486 64.826104 65.650885 66.484074 206 207 208 209 210 Eigenvalues -- -0.905230 -0.905001 -0.904771 -0.904541 -0.904311 R1 1.016802 1.016848 1.016892 1.016934 1.016975 R2 1.464710 1.465372 1.466032 1.466689 1.467342 R3 1.022723 1.022713 1.022697 1.022675 1.022646 R4 1.016802 1.016848 1.016892 1.016935 1.016976 R5 1.022724 1.022713 1.022697 1.022675 1.022647 A1 106.232991 106.241339 106.251636 106.263905 106.278166 A2 103.497472 103.446919 103.399166 103.354323 103.312501 A3 109.504962 109.459276 109.414382 109.370299 109.327043 A4 106.233128 106.241483 106.251779 106.264042 106.278291 A5 109.504972 109.459292 109.414406 109.370331 109.327086 A6 103.497257 103.446720 103.398981 103.354152 103.312345 D1 -155.000129 -154.000131 -153.000133 -152.000135 -151.000138 D2 -43.837192 -42.911801 -41.981826 -41.047134 -40.107593 D3 -43.837016 -42.911649 -41.981693 -41.047018 -40.107494 D4 67.325921 68.176682 69.036615 69.905983 70.785051 211 212 213 214 215 Eigenvalues -- -0.904082 -0.903853 -0.903625 -0.903399 -0.903174 R1 1.017014 1.017052 1.017088 1.017122 1.017155 R2 1.467989 1.468632 1.469268 1.469897 1.470517 R3 1.022612 1.022572 1.022526 1.022474 1.022416 R4 1.017015 1.017052 1.017088 1.017123 1.017155 R5 1.022613 1.022573 1.022527 1.022475 1.022417 A1 106.294439 106.312741 106.333090 106.355489 106.379978 A2 103.273810 103.238365 103.206276 103.177627 103.152600 A3 109.284629 109.243073 109.202385 109.162564 109.123703 A4 106.294548 106.312832 106.333160 106.355537 106.380002 A5 109.284687 109.243147 109.202481 109.162685 109.123854 A6 103.273675 103.238257 103.206204 103.177601 103.152628 D1 -150.000140 -149.000143 -148.000145 -147.000064 -146.000065 D2 -39.163067 -38.213422 -37.258525 -36.298206 -35.332372 D3 -39.162990 -38.213375 -37.258519 -36.298253 -35.332483 D4 71.674083 72.573345 73.483101 74.403604 75.335210 216 217 218 219 220 Eigenvalues -- -0.902950 -0.902729 -0.902510 -0.902294 -0.902080 R1 1.017186 1.017215 1.017243 1.017270 1.017295 R2 1.471130 1.471733 1.472324 1.472904 1.473472 R3 1.022352 1.022282 1.022206 1.022124 1.022036 R4 1.017186 1.017216 1.017244 1.017270 1.017295 R5 1.022353 1.022283 1.022207 1.022125 1.022037 A1 106.406580 106.435267 106.466076 106.499027 106.534125 A2 103.131243 103.113724 103.100136 103.090588 103.085204 A3 109.085618 109.048504 109.012306 108.977015 108.942652 A4 106.406577 106.435232 106.466001 106.498900 106.533933 A5 109.085803 109.048726 109.012568 108.977320 108.943000 A6 103.131333 103.113879 103.100355 103.090867 103.085531 D1 -145.000066 -144.000067 -143.000069 -142.000070 -141.000071 D2 -34.360968 -33.383741 -32.400605 -31.411439 -30.416104 D3 -34.361152 -33.384001 -32.400937 -31.411834 -30.416542 D4 76.277946 77.232326 78.198527 79.176797 80.167425 221 222 223 224 225 Eigenvalues -- -0.901870 -0.901664 -0.901461 -0.901263 -0.901069 R1 1.017318 1.017340 1.017360 1.017379 1.017397 R2 1.474025 1.474563 1.475085 1.475589 1.476075 R3 1.021942 1.021843 1.021737 1.021625 1.021508 R4 1.017318 1.017340 1.017361 1.017380 1.017397 R5 1.021943 1.021843 1.021737 1.021625 1.021508 A1 106.571382 106.610809 106.652411 106.696194 106.742160 A2 103.084096 103.087375 103.095146 103.107511 103.124567 A3 108.909221 108.876725 108.845168 108.814553 108.784881 A4 106.571109 106.610441 106.651938 106.695609 106.741464 A5 108.909613 108.877159 108.845640 108.815056 108.785405 A6 103.084459 103.087756 103.095530 103.107884 103.124916 D1 -140.000072 -139.000074 -138.000075 -137.000076 -136.000078 D2 -29.414468 -28.406406 -27.391788 -26.370488 -25.342388 D3 -29.414929 -28.406862 -27.392213 -26.370862 -25.342692 D4 81.170675 82.186806 83.216074 84.258726 85.314998 226 227 228 229 230 Eigenvalues -- -0.900880 -0.900697 -0.900519 -0.900347 -0.900181 R1 1.017413 1.017428 1.017442 1.017455 1.017466 R2 1.476540 1.476985 1.477406 1.477804 1.478175 R3 1.021385 1.021256 1.021122 1.020982 1.020837 R4 1.017413 1.017428 1.017442 1.017455 1.017466 R5 1.021385 1.021257 1.021123 1.020983 1.020838 A1 106.790311 106.840646 106.893165 106.947866 107.004751 A2 103.146402 103.173098 103.204733 103.241379 103.283104 A3 108.756151 108.728362 108.701512 108.675598 108.650620 A4 106.789514 106.839765 106.892226 106.946901 107.003795 A5 108.756683 108.728887 108.702010 108.676050 108.651006 A6 103.146719 103.173383 103.204988 103.241609 103.283317 D1 -135.000079 -134.000081 -133.000082 -132.000084 -131.000085 D2 -24.307370 -23.265326 -22.216151 -21.159747 -20.096020 D3 -24.307595 -23.265470 -22.216222 -21.159756 -20.095983 D4 86.385114 87.469284 88.567710 89.680580 90.808082 231 232 233 234 235 Eigenvalues -- -0.900021 -0.899869 -0.899723 -0.899586 -0.899456 R1 1.017477 1.017487 1.017495 1.017503 1.017510 R2 1.478520 1.478837 1.479123 1.479378 1.479600 R3 1.020687 1.020532 1.020372 1.020208 1.020038 R4 1.017477 1.017486 1.017495 1.017503 1.017510 R5 1.020688 1.020533 1.020373 1.020208 1.020038 A1 107.063820 107.125075 107.188520 107.254161 107.322002 A2 103.329975 103.382056 103.439407 103.502088 103.570151 A3 108.626577 108.603474 108.581315 108.560111 108.539870 A4 107.062909 107.124244 107.187799 107.253571 107.321558 A5 108.626881 108.603681 108.581416 108.560101 108.539753 A6 103.330174 103.382244 103.439584 103.502250 103.570290 D1 -130.000087 -129.000088 -128.000090 -127.000091 -126.000093 D2 -19.024880 -17.946235 -16.859995 -15.766071 -14.664376 D3 -19.024812 -17.946148 -16.859899 -15.765970 -14.664267 D4 91.950395 93.107705 94.280195 95.468050 96.671449 236 237 238 239 240 Eigenvalues -- -0.899334 -0.899221 -0.899117 -0.899021 -0.898936 R1 1.017516 1.017521 1.017526 1.017530 1.017533 R2 1.479788 1.479939 1.480053 1.480127 1.480161 R3 1.019865 1.019686 1.019504 1.019318 1.019127 R4 1.017516 1.017521 1.017526 1.017530 1.017534 R5 1.019864 1.019686 1.019503 1.019316 1.019125 A1 107.392049 107.464304 107.538767 107.615438 107.694304 A2 103.643642 103.722593 103.807028 103.896940 103.992327 A3 108.520607 108.502332 108.485061 108.468807 108.453583 A4 107.391754 107.464151 107.538740 107.615507 107.694444 A5 108.520388 108.502027 108.484686 108.468381 108.453131 A6 103.643747 103.722653 103.807023 103.896869 103.992175 D1 -125.000094 -124.000096 -123.000098 -122.000099 -121.000101 D2 -13.554830 -12.437362 -11.311922 -10.178458 -9.036953 D3 -13.554707 -12.437213 -11.311725 -10.178208 -9.036629 D4 97.890558 99.125520 100.376451 101.643433 102.926518 241 242 243 244 245 Eigenvalues -- -0.898859 -0.898793 -0.898737 -0.898692 -0.898657 R1 1.017536 1.017539 1.017542 1.017544 1.017546 R2 1.480153 1.480102 1.480006 1.479864 1.479675 R3 1.018933 1.018735 1.018534 1.018329 1.018122 R4 1.017537 1.017540 1.017542 1.017544 1.017546 R5 1.018931 1.018733 1.018532 1.018328 1.018121 A1 107.775360 107.858590 107.943983 108.031522 108.121197 A2 104.093150 104.199369 104.310931 104.427769 104.549804 A3 108.439408 108.426299 108.414284 108.403390 108.393660 A4 107.775533 107.858765 107.944130 108.031618 108.121217 A5 108.438951 108.425862 108.413886 108.403051 108.393385 A6 104.092924 104.199075 104.310581 104.427378 104.549392 D1 -120.000103 -119.000104 -118.000106 -117.000107 -116.000109 D2 -7.887386 -6.729758 -5.564073 -4.390352 -3.208621 D3 -7.886988 -6.729291 -5.563546 -4.389778 -3.208015 D4 104.225728 105.541056 106.872486 108.219977 109.583473 246 247 248 249 250 Eigenvalues -- -0.898632 -0.898619 -0.898618 -0.898627 -0.898648 R1 1.017548 1.017550 1.017551 1.017553 1.017555 R2 1.479438 1.479152 1.478815 1.478427 1.477987 R3 1.017912 1.017699 1.017484 1.017267 1.017048 R4 1.017548 1.017550 1.017551 1.017553 1.017555 R5 1.017911 1.017699 1.017485 1.017268 1.017049 A1 108.212991 108.306896 108.402897 108.500989 108.601163 A2 104.676956 104.809129 104.946229 105.088155 105.234806 A3 108.385132 108.377859 108.371895 108.367308 108.364164 A4 108.212928 108.306739 108.402652 108.500661 108.600768 A5 108.384930 108.377728 108.371834 108.367306 108.364216 A6 104.676534 104.808706 104.945804 105.087727 105.234365 D1 -115.000111 -114.000112 -113.000114 -112.000115 -111.000117 D2 -2.018912 -0.821266 0.384283 1.597703 2.818972 D3 -2.018287 -0.820628 0.384933 1.598371 2.819665 D4 110.962912 112.358218 113.769330 115.196190 116.638754 251 252 253 254 255 Eigenvalues -- -0.898680 -0.898724 -0.898780 -0.898848 -0.898927 R1 1.017557 1.017558 1.017560 1.017561 1.017563 R2 1.477494 1.476948 1.476348 1.475694 1.474986 R3 1.016828 1.016606 1.016383 1.016158 1.015933 R4 1.017557 1.017558 1.017560 1.017561 1.017563 R5 1.016829 1.016606 1.016383 1.016158 1.015933 A1 108.703417 108.807739 108.914120 109.022539 109.132972 A2 105.386069 105.541817 105.701899 105.866133 106.034313 A3 108.362543 108.362516 108.364162 108.367547 108.372744 A4 108.702966 108.807251 108.913606 109.022009 109.132434 A5 108.362634 108.362637 108.364298 108.367692 108.372890 A6 105.385606 105.541319 105.701357 105.865542 106.033679 D1 -110.000119 -109.000120 -108.000122 -107.000123 -106.000125 D2 4.048060 5.284928 6.529507 7.781700 9.041385 D3 4.048790 5.285703 6.530342 7.782599 9.042341 D4 118.096968 119.570752 121.059970 122.564421 124.083851 256 257 258 259 260 Eigenvalues -- -0.899018 -0.899120 -0.899234 -0.899360 -0.899496 R1 1.017564 1.017565 1.017566 1.017567 1.017567 R2 1.474225 1.473410 1.472542 1.471623 1.470653 R3 1.015707 1.015480 1.015253 1.015026 1.014799 R4 1.017564 1.017566 1.017566 1.017567 1.017567 R5 1.015707 1.015480 1.015253 1.015026 1.014800 A1 109.245384 109.359733 109.475973 109.594053 109.713916 A2 106.206203 106.381545 106.560068 106.741488 106.925506 A3 108.379817 108.388832 108.399858 108.412967 108.428228 A4 109.244845 109.359205 109.475469 109.593589 109.713507 A5 108.379962 108.388974 108.399996 108.413093 108.428333 A6 106.205543 106.380891 106.559456 106.740951 106.925062 D1 -105.000126 -104.000127 -103.000129 -102.000130 -101.000131 D2 10.308406 11.582583 12.863710 14.151554 15.445849 D3 10.309397 11.583566 12.864635 14.152378 15.446546 D4 125.617929 127.166277 128.728474 130.304062 131.892526 261 262 263 264 265 Eigenvalues -- -0.899644 -0.899803 -0.899972 -0.900152 -0.900342 R1 1.017566 1.017565 1.017563 1.017561 1.017557 R2 1.469633 1.468565 1.467451 1.466292 1.465092 R3 1.014573 1.014348 1.014124 1.013901 1.013680 R4 1.017567 1.017566 1.017564 1.017562 1.017558 R5 1.014574 1.014348 1.014124 1.013901 1.013680 A1 109.835492 109.958701 110.083448 110.209628 110.337116 A2 107.111803 107.300037 107.489841 107.680821 107.872552 A3 108.445705 108.465451 108.487513 108.511925 108.538710 A4 109.835151 109.958439 110.083275 110.209547 110.337129 A5 108.445781 108.465496 108.487534 108.511941 108.538750 A6 107.111455 107.299773 107.489643 107.680671 107.872435 D1 -100.000132 -99.000133 -98.000134 -97.000134 -96.000135 D2 16.746297 18.052563 19.364285 20.681058 22.002424 D3 16.746861 18.053003 19.364610 20.681275 22.002534 D4 133.493289 135.105699 136.729028 138.362468 140.005093 266 267 268 269 270 Eigenvalues -- -0.900542 -0.900751 -0.900969 -0.901195 -0.901430 R1 1.017552 1.017545 1.017537 1.017528 1.017517 R2 1.463853 1.462577 1.461268 1.459930 1.458566 R3 1.013460 1.013244 1.013030 1.012819 1.012612 R4 1.017553 1.017547 1.017539 1.017530 1.017518 R5 1.013461 1.013244 1.013030 1.012819 1.012612 A1 110.465737 110.595439 110.725907 110.856967 110.988374 A2 108.064512 108.256356 108.447466 108.637266 108.825187 A3 108.567854 108.599384 108.633345 108.669560 108.708006 A4 110.465836 110.595610 110.726136 110.857241 110.988688 A5 108.567943 108.599542 108.633576 108.669855 108.708343 A6 108.064411 108.256256 108.447356 108.637147 108.825073 D1 -95.000057 -94.000057 -93.000057 -92.000056 -91.000056 D2 23.327813 24.656731 25.988434 27.322097 28.656950 D3 23.327823 24.656655 25.988289 27.321894 28.656686 D4 141.655694 143.313442 144.976780 146.644047 148.313691 271 272 273 274 275 Eigenvalues -- -0.901672 -0.901921 -0.902177 -0.902438 -0.902705 R1 1.017504 1.017489 1.017473 1.017454 1.017434 R2 1.457181 1.455779 1.454365 1.452943 1.451520 R3 1.012409 1.012210 1.012017 1.011830 1.011649 R4 1.017505 1.017491 1.017474 1.017455 1.017435 R5 1.012409 1.012210 1.012017 1.011830 1.011648 A1 111.119861 111.251135 111.381872 111.511713 111.640272 A2 109.010630 109.192979 109.371605 109.545848 109.715049 A3 108.748586 108.791158 108.835544 108.881514 108.928802 A4 111.120214 111.251526 111.382297 111.512158 111.640722 A5 108.748932 108.791473 108.835788 108.881662 108.928846 A6 109.010542 109.192936 109.371610 109.545890 109.715115 D1 -90.000055 -89.000055 -88.000054 -87.000053 -86.000131 D2 29.992096 31.326546 32.659213 33.988898 35.314272 D3 29.991764 31.326151 32.658779 33.988464 35.313871 D4 149.983915 151.652752 153.318046 154.977414 156.628273 276 277 278 279 280 Eigenvalues -- -0.902977 -0.903253 -0.903532 -0.903814 -0.904098 R1 1.017412 1.017388 1.017363 1.017337 1.017310 R2 1.450100 1.448690 1.447296 1.445922 1.444577 R3 1.011474 1.011308 1.011150 1.011000 1.010860 R4 1.017413 1.017389 1.017364 1.017337 1.017310 R5 1.011474 1.011308 1.011149 1.011000 1.010860 A1 111.767054 111.891674 112.013637 112.132441 112.247587 A2 109.878432 110.035350 110.185115 110.327038 110.460476 A3 108.977052 109.025847 109.074878 109.123664 109.171734 A4 111.767496 111.892099 112.014038 112.132811 112.247919 A5 108.977019 109.025782 109.074831 109.123673 109.171822 A6 109.878513 110.035448 110.185236 110.327177 110.460623 D1 -85.000129 -84.000126 -83.000123 -82.000120 -81.000116 D2 36.633959 37.946492 39.250382 40.543945 41.825522 D3 36.633592 37.946134 39.249996 40.543512 41.825047 D4 158.267680 159.892752 161.500501 163.087576 164.650684 281 282 283 284 285 Eigenvalues -- -0.904384 -0.904671 -0.904958 -0.905245 -0.905531 R1 1.017283 1.017256 1.017229 1.017203 1.017178 R2 1.443264 1.441991 1.440762 1.439582 1.438456 R3 1.010730 1.010611 1.010503 1.010407 1.010322 R4 1.017283 1.017255 1.017229 1.017203 1.017178 R5 1.010730 1.010611 1.010504 1.010407 1.010323 A1 112.358580 112.464938 112.566201 112.661956 112.751845 A2 110.584831 110.699557 110.804176 110.898302 110.981658 A3 109.218604 109.263768 109.306718 109.346957 109.384019 A4 112.358867 112.465177 112.566397 112.662117 112.751977 A5 109.218773 109.264007 109.307005 109.347266 109.384322 A6 110.584970 110.699677 110.804277 110.898393 110.981749 D1 -80.000112 -79.000108 -78.000104 -77.000099 -76.000095 D2 43.093470 44.346191 45.582168 46.800024 47.998554 D3 43.092975 44.345699 45.581692 46.799567 47.998118 D4 166.186558 167.691997 169.163964 170.599690 171.996767 286 287 288 289 290 Eigenvalues -- -0.905815 -0.906097 -0.906377 -0.906654 -0.906927 R1 1.017155 1.017133 1.017114 1.017098 1.017084 R2 1.437386 1.436377 1.435429 1.434545 1.433726 R3 1.010250 1.010189 1.010140 1.010103 1.010077 R4 1.017155 1.017134 1.017115 1.017098 1.017084 R5 1.010250 1.010189 1.010140 1.010103 1.010077 A1 112.835574 112.912923 112.983743 113.047966 113.105601 A2 111.054075 111.115495 111.165970 111.205654 111.234805 A3 109.417476 109.446956 109.472146 109.492805 109.508769 A4 112.835681 112.913004 112.983796 113.047986 113.105586 A5 109.417747 109.447173 109.472294 109.492876 109.508766 A6 111.054175 111.115605 111.166085 111.205767 111.234907 D1 -75.000090 -74.000086 -73.000081 -72.000077 -71.000073 D2 49.176765 50.333891 51.469425 52.583132 53.675056 D3 49.176356 50.333526 51.469126 52.582918 53.674936 D4 173.353211 174.667503 175.938632 177.166127 178.350064 291 292 293 294 295 Eigenvalues -- -0.907196 -0.907461 -0.907721 -0.907977 -0.908227 R1 1.017072 1.017064 1.017057 1.017053 1.017052 R2 1.432970 1.432277 1.431646 1.431075 1.430562 R3 1.010062 1.010058 1.010063 1.010078 1.010101 R4 1.017073 1.017064 1.017058 1.017054 1.017052 R5 1.010062 1.010058 1.010063 1.010078 1.010101 A1 113.156732 113.201510 113.240144 113.272883 113.300007 A2 111.253768 111.262965 111.262881 111.254036 111.236971 A3 109.519955 109.526350 109.528017 109.525070 109.517666 A4 113.156683 113.201428 113.240032 113.272745 113.299846 A5 109.519885 109.526224 109.527848 109.524868 109.517442 A6 111.253855 111.263032 111.262924 111.254049 111.236951 D1 -70.000069 -69.000065 -68.000062 -67.000058 -66.000055 D2 54.745502 55.795002 56.824303 57.834289 58.825963 D3 54.745478 55.795070 56.824459 57.834528 58.826279 D4 179.491049 -179.409863 -178.351177 -177.331124 -176.347702 296 297 298 299 300 Eigenvalues -- -0.908471 -0.908710 -0.908943 -0.909170 -0.909390 R1 1.017052 1.017053 1.017056 1.017061 1.017066 R2 1.430104 1.429699 1.429344 1.429037 1.428778 R3 1.010132 1.010171 1.010216 1.010267 1.010324 R4 1.017052 1.017053 1.017056 1.017060 1.017065 R5 1.010132 1.010171 1.010216 1.010267 1.010324 A1 113.321815 113.338615 113.350725 113.358429 113.361977 A2 111.212236 111.180375 111.141940 111.097419 111.047234 A3 109.505995 109.490272 109.470737 109.447650 109.421065 A4 113.321635 113.338418 113.350519 113.358217 113.361768 A5 109.505761 109.490041 109.470521 109.447463 109.420919 A6 111.212181 111.180288 111.141827 111.097291 111.047104 D1 -65.000053 -64.000050 -63.000127 -62.000122 -61.000117 D2 59.800401 60.758720 61.702014 62.631533 63.548023 D3 59.800785 60.759156 61.702479 62.631998 63.548456 D4 -175.398762 -174.482074 -173.595379 -172.736347 -171.903404 301 302 303 304 305 Eigenvalues -- -0.909604 -0.909811 -0.910012 -0.910205 -0.910392 R1 1.017071 1.017077 1.017083 1.017089 1.017095 R2 1.428560 1.428382 1.428244 1.428143 1.428076 R3 1.010387 1.010453 1.010524 1.010599 1.010677 R4 1.017071 1.017077 1.017083 1.017088 1.017094 R5 1.010387 1.010453 1.010524 1.010599 1.010677 A1 113.361755 113.357975 113.350876 113.340698 113.327655 A2 110.991956 110.931967 110.867665 110.799433 110.727619 A3 109.391463 109.358972 109.323795 109.286154 109.246245 A4 113.361556 113.357793 113.350718 113.340569 113.327558 A5 109.391371 109.358943 109.323836 109.286267 109.246427 A6 110.991840 110.931880 110.867620 110.799439 110.727682 D1 -60.000113 -59.000109 -58.000106 -57.000103 -56.000100 D2 64.452939 65.347088 66.231374 67.106692 67.973852 D3 64.453305 65.347355 66.231515 67.106690 67.973701 D4 -171.093643 -170.305448 -169.537006 -168.786515 -168.052346 306 307 308 309 310 Eigenvalues -- -0.910572 -0.910745 -0.910911 -0.911070 -0.911222 R1 1.017100 1.017104 1.017108 1.017111 1.017113 R2 1.428042 1.428040 1.428068 1.428124 1.428208 R3 1.010759 1.010842 1.010929 1.011017 1.011107 R4 1.017099 1.017104 1.017107 1.017110 1.017112 R5 1.010758 1.010842 1.010929 1.011017 1.011107 A1 113.311942 113.293742 113.273220 113.250525 113.225793 A2 110.652546 110.574513 110.493797 110.410653 110.325315 A3 109.204251 109.160346 109.114692 109.067439 109.018724 A4 113.311879 113.293711 113.273218 113.250548 113.225834 A5 109.204496 109.160642 109.115024 109.067789 109.019074 A6 110.652665 110.574682 110.494004 110.410883 110.325552 D1 -55.000098 -54.000096 -53.000094 -52.000092 -51.000091 D2 68.833602 69.686641 70.533611 71.375109 72.211684 D3 68.833309 69.686222 70.533097 71.374536 72.211091 D4 -167.332991 -166.627042 -165.933198 -165.250263 -164.577133 311 312 313 314 315 Eigenvalues -- -0.911366 -0.911504 -0.911634 -0.911757 -0.911873 R1 1.017113 1.017113 1.017111 1.017108 1.017103 R2 1.428317 1.428452 1.428611 1.428793 1.428997 R3 1.011199 1.011293 1.011387 1.011483 1.011579 R4 1.017113 1.017112 1.017110 1.017107 1.017103 R5 1.011199 1.011293 1.011387 1.011483 1.011580 A1 113.199146 113.170695 113.140535 113.108756 113.075432 A2 110.238000 110.148906 110.058217 109.966102 109.872717 A3 108.968674 108.917407 108.865029 108.811638 108.757324 A4 113.199199 113.170752 113.140592 113.108807 113.075475 A5 108.969008 108.917710 108.865290 108.811851 108.757487 A6 110.238227 110.149108 110.058383 109.966227 109.872800 D1 -50.000090 -49.000088 -48.000087 -47.000087 -46.000086 D2 73.043845 73.872061 74.696764 75.518352 76.337190 D3 73.043272 73.871541 74.696321 75.518002 76.336938 D4 -163.912793 -163.256310 -162.606827 -161.963559 -161.325786 316 317 318 319 320 Eigenvalues -- -0.911982 -0.912085 -0.912180 -0.912268 -0.912349 R1 1.017097 1.017090 1.017082 1.017071 1.017060 R2 1.429222 1.429468 1.429734 1.430020 1.430324 R3 1.011677 1.011775 1.011873 1.011972 1.012071 R4 1.017097 1.017090 1.017081 1.017071 1.017060 R5 1.011677 1.011775 1.011873 1.011972 1.012071 A1 113.040632 113.004416 112.966835 112.927933 112.887750 A2 109.778209 109.682714 109.586358 109.489261 109.391536 A3 108.702171 108.646255 108.589645 108.532408 108.474604 A4 113.040665 113.004438 112.966845 112.927932 112.887738 A5 108.702286 108.646326 108.589679 108.532412 108.474584 A6 109.778253 109.682725 109.586345 109.489233 109.391499 D1 -45.000085 -44.000085 -43.000085 -42.000084 -41.000084 D2 77.153614 77.967928 78.780412 79.591320 80.400884 D3 77.153454 77.967848 78.780397 79.591354 80.400952 D4 -160.692847 -160.064139 -159.439107 -158.817242 -158.198079 321 322 323 324 325 Eigenvalues -- -0.912424 -0.912492 -0.912553 -0.912608 -0.912657 R1 1.017047 1.017033 1.017017 1.017000 1.016981 R2 1.430646 1.430986 1.431344 1.431717 1.432108 R3 1.012170 1.012269 1.012368 1.012467 1.012566 R4 1.017047 1.017032 1.017017 1.016999 1.016981 R5 1.012170 1.012269 1.012368 1.012467 1.012566 A1 112.846318 112.803664 112.759812 112.714781 112.668586 A2 109.293288 109.194618 109.095621 108.996387 108.897001 A3 108.416290 108.357517 108.298336 108.238792 108.178926 A4 112.846296 112.803633 112.759772 112.714732 112.668528 A5 108.416251 108.357463 108.298268 108.238709 108.178829 A6 109.293248 109.194578 109.095581 108.996343 108.896949 D1 -40.000084 -39.000084 -38.000084 -37.000084 -36.000084 D2 81.209319 82.016820 82.823568 83.629731 84.435467 D3 81.209410 82.016928 82.823692 83.629874 84.435634 D4 -157.581187 -156.966169 -156.352657 -155.740312 -155.128816 326 327 328 329 330 Eigenvalues -- -0.912699 -0.912735 -0.912765 -0.912788 -0.912806 R1 1.016961 1.016941 1.016918 1.016895 1.016871 R2 1.432513 1.432935 1.433371 1.433822 1.434286 R3 1.012664 1.012763 1.012860 1.012958 1.013055 R4 1.016961 1.016941 1.016919 1.016895 1.016871 R5 1.012664 1.012762 1.012860 1.012957 1.013054 A1 112.621238 112.572746 112.523117 112.472352 112.420453 A2 108.797540 108.698083 108.598700 108.499460 108.400426 A3 108.118777 108.058384 107.997780 107.936998 107.876068 A4 112.621172 112.572672 112.523034 112.472262 112.420357 A5 108.118664 108.058254 107.997633 107.936834 107.875889 A6 108.797476 108.698002 108.598599 108.499335 108.400278 D1 -35.000084 -34.000084 -33.000084 -32.000084 -31.000084 D2 85.240918 86.046227 86.851521 87.656918 88.462530 D3 85.241116 86.046462 86.851796 87.657235 88.462889 D4 -154.517882 -153.907227 -153.296600 -152.685763 -152.074497 331 332 333 334 335 Eigenvalues -- -0.912818 -0.912825 -0.912826 -0.912822 -0.912812 R1 1.016846 1.016820 1.016793 1.016765 1.016737 R2 1.434765 1.435257 1.435762 1.436280 1.436810 R3 1.013151 1.013246 1.013341 1.013436 1.013529 R4 1.016846 1.016820 1.016793 1.016766 1.016738 R5 1.013150 1.013246 1.013341 1.013435 1.013529 A1 112.367418 112.313245 112.257927 112.201460 112.143835 A2 108.301660 108.203220 108.105159 108.007530 107.910383 A3 107.815018 107.753874 107.692662 107.631405 107.570126 A4 112.367318 112.313141 112.257823 112.201356 112.143732 A5 107.814826 107.753672 107.692452 107.631191 107.569910 A6 108.301488 108.203024 108.104942 108.007294 107.910132 D1 -30.000084 -29.000085 -28.000085 -27.000085 -26.000085 D2 89.268460 90.074803 90.881647 91.689074 92.497160 D3 89.268859 90.075237 90.882111 91.689562 92.497664 D4 -151.462597 -150.849876 -150.236157 -149.621279 -149.005090 336 337 338 339 340 Eigenvalues -- -0.912798 -0.912778 -0.912754 -0.912725 -0.912692 R1 1.016708 1.016679 1.016650 1.016620 1.016590 R2 1.437352 1.437905 1.438470 1.439045 1.439631 R3 1.013622 1.013714 1.013806 1.013896 1.013986 R4 1.016709 1.016680 1.016650 1.016621 1.016591 R5 1.013622 1.013714 1.013805 1.013896 1.013985 A1 112.085043 112.025075 111.963921 111.901571 111.838015 A2 107.813763 107.717717 107.622287 107.527514 107.433438 A3 107.508846 107.447586 107.386365 107.325205 107.264123 A4 112.084944 112.024981 111.963833 111.901488 111.837938 A5 107.508631 107.447374 107.386160 107.325009 107.263938 A6 107.813501 107.717448 107.622017 107.527248 107.433181 D1 -25.000086 -24.000086 -23.000086 -22.000087 -21.000087 D2 93.305976 94.115588 94.926059 95.737450 96.549816 D3 93.306489 94.116102 94.926567 95.737942 96.550284 D4 -148.387449 -147.768224 -147.147288 -146.524522 -145.899814 341 342 343 344 345 Eigenvalues -- -0.912655 -0.912613 -0.912568 -0.912518 -0.912465 R1 1.016560 1.016530 1.016501 1.016471 1.016442 R2 1.440227 1.440833 1.441448 1.442072 1.442705 R3 1.014074 1.014162 1.014249 1.014335 1.014420 R4 1.016560 1.016530 1.016500 1.016471 1.016441 R5 1.014074 1.014162 1.014249 1.014335 1.014420 A1 111.773242 111.707242 111.640008 111.571529 111.501799 A2 107.340097 107.247527 107.155764 107.064841 106.974791 A3 107.203140 107.142275 107.081546 107.020973 106.960575 A4 111.773170 111.707176 111.639945 111.571471 111.501747 A5 107.202970 107.142121 107.081413 107.020863 106.960491 A6 107.339856 107.247307 107.155572 107.064682 106.974671 D1 -20.000087 -19.000088 -18.000088 -17.000088 -16.000089 D2 97.363211 98.177690 98.993300 99.810092 100.628112 D3 97.363648 98.178085 98.993647 99.810381 100.628333 D4 -145.273054 -144.644137 -144.012965 -143.379438 -142.743466 346 347 348 349 350 Eigenvalues -- -0.912409 -0.912349 -0.912287 -0.912221 -0.912153 R1 1.016413 1.016384 1.016356 1.016329 1.016302 R2 1.443345 1.443993 1.444649 1.445311 1.445980 R3 1.014504 1.014588 1.014670 1.014751 1.014832 R4 1.016412 1.016384 1.016356 1.016328 1.016302 R5 1.014505 1.014588 1.014670 1.014752 1.014832 A1 111.430810 111.358557 111.285036 111.210243 111.134177 A2 106.885644 106.797431 106.710179 106.623916 106.538667 A3 106.900370 106.840379 106.780621 106.721114 106.661878 A4 111.430766 111.358524 111.285017 111.210243 111.134200 A5 106.900316 106.840356 106.780629 106.721153 106.661946 A6 106.885569 106.797404 106.710204 106.623994 106.538799 D1 -15.000089 -14.000089 -13.000090 -12.000090 -11.000090 D2 101.447404 102.268010 103.089972 103.913328 104.738115 D3 101.447550 102.268074 103.089948 103.913213 104.737907 D4 -142.104957 -141.463826 -140.819990 -140.173369 -139.523888 351 352 353 354 355 Eigenvalues -- -0.912082 -0.912008 -0.911933 -0.911855 -0.911776 R1 1.016277 1.016252 1.016228 1.016205 1.016184 R2 1.446655 1.447335 1.448020 1.448710 1.449403 R3 1.014912 1.014990 1.015068 1.015145 1.015221 R4 1.016276 1.016251 1.016228 1.016205 1.016184 R5 1.014912 1.014991 1.015068 1.015145 1.015221 A1 111.056838 110.978227 110.898352 110.817175 110.734804 A2 106.454456 106.371306 106.289259 106.208281 106.128459 A3 106.602931 106.544294 106.485993 106.427988 106.370435 A4 111.056889 110.978309 110.898467 110.817323 110.734982 A5 106.603025 106.544409 106.486124 106.428126 106.370573 A6 106.454640 106.371538 106.289534 106.208589 106.128791 D1 -10.000091 -9.000091 -8.000075 -7.000075 -6.000075 D2 105.564367 106.392117 107.221445 108.052226 108.884717 D3 105.564069 106.391735 107.220989 108.051711 108.884160 D4 -138.871474 -138.216056 -137.557492 -136.895988 -136.231048 356 357 358 359 360 Eigenvalues -- -0.911695 -0.911612 -0.911528 -0.911443 -0.911357 R1 1.016164 1.016145 1.016128 1.016112 1.016098 R2 1.450100 1.450800 1.451503 1.452208 1.452914 R3 1.015296 1.015370 1.015443 1.015515 1.015587 R4 1.016164 1.016145 1.016128 1.016112 1.016098 R5 1.015296 1.015370 1.015443 1.015515 1.015587 A1 110.651159 110.566260 110.480150 110.392832 110.304314 A2 106.049756 105.972192 105.895801 105.820585 105.746545 A3 106.313233 106.256411 106.200031 106.144097 106.088611 A4 110.651363 110.566483 110.480383 110.393066 110.304538 A5 106.313361 106.256521 106.200117 106.144151 106.088630 A6 106.050101 105.972541 105.896143 105.820913 105.746854 D1 -5.000075 -4.000075 -3.000075 -2.000075 -1.000075 D2 109.718771 110.554434 111.391797 112.230862 113.071636 D3 109.718193 110.553855 111.391235 112.230336 113.071158 D4 -135.562962 -134.891636 -134.216893 -133.538727 -132.857131 361 Eigenvalues -- -0.911270 R1 1.016086 R2 1.453621 R3 1.015657 R4 1.016086 R5 1.015657 A1 110.214619 A2 105.673692 A3 106.033600 A4 110.214826 A5 106.033581 A6 105.673978 D1 -0.000075 D2 113.914155 D3 113.913733 D4 -132.172037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.302002 -0.568953 1.498679 2 7 0 0.222161 -0.383633 0.648185 3 7 0 1.418653 0.383632 0.952696 4 1 0 1.472474 0.568954 1.950288 5 1 0 -0.367608 0.226216 0.089780 6 1 0 2.203610 -0.226215 0.744157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.016086 0.000000 3 N 2.041119 1.453621 0.000000 4 H 2.155817 2.041122 1.016086 0.000000 5 H 1.619134 1.015657 1.990008 2.639102 0.000000 6 H 2.639102 1.990007 1.015657 1.619137 2.691480 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.2112265 24.3126342 23.5331841 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.32460 -14.32448 -0.95016 -0.75914 -0.51602 Alpha occ. eigenvalues -- -0.47115 -0.45810 -0.29682 -0.23893 Alpha virt. eigenvalues -- 0.01549 0.03156 0.08014 0.08032 0.12153 Alpha virt. eigenvalues -- 0.12530 0.13652 0.14158 0.16483 0.20320 Alpha virt. eigenvalues -- 0.21645 0.24289 0.25131 0.47245 0.52529 Alpha virt. eigenvalues -- 0.57540 0.60809 0.69424 0.69636 0.70986 Alpha virt. eigenvalues -- 0.75241 0.75522 0.77624 0.83595 0.83662 Alpha virt. eigenvalues -- 0.90449 1.03846 1.16508 1.30555 1.35771 Alpha virt. eigenvalues -- 1.36817 1.43582 1.51830 1.60741 1.64069 Alpha virt. eigenvalues -- 1.64240 1.80080 1.88068 1.92237 2.10336 Alpha virt. eigenvalues -- 2.12162 2.18641 2.26317 2.44729 2.46267 Alpha virt. eigenvalues -- 2.53359 2.54478 2.59191 2.73495 2.75586 Alpha virt. eigenvalues -- 2.84410 3.71275 4.03427 4.13071 4.51456 Alpha virt. eigenvalues -- 4.64522 4.81001 4.87912 4.91223 4.94901 Alpha virt. eigenvalues -- 5.01173 5.01243 5.14452 5.17295 5.20316 Alpha virt. eigenvalues -- 5.24425 5.33641 35.50660 35.59658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.504457 0.448397 -0.093155 -0.006992 -0.064413 0.004141 2 N 0.448397 6.772216 0.002034 -0.093155 0.356003 -0.037843 3 N -0.093155 0.002034 6.772216 0.448397 -0.037844 0.356003 4 H -0.006992 -0.093155 0.448397 0.504456 0.004141 -0.064413 5 H -0.064413 0.356003 -0.037844 0.004141 0.500097 0.001931 6 H 0.004141 -0.037843 0.356003 -0.064413 0.001931 0.500097 Mulliken charges: 1 1 H 0.207566 2 N -0.447651 3 N -0.447651 4 H 0.207566 5 H 0.240085 6 H 0.240085 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 N -0.000000 3 N 0.000000 Electronic spatial extent (au): = 172.1762 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4175 Y= 0.0000 Z= 1.6405 Tot= 1.6928 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4265 YY= -16.7112 ZZ= -9.3956 XY= -1.5287 XZ= 1.3601 YZ= -0.3891 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0846 YY= -4.2001 ZZ= 3.1155 XY= -1.5287 XZ= 1.3601 YZ= -0.3891 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.9050 YYY= 0.0000 ZZZ= -25.0966 XYY= -14.0133 XXY= -3.7528 XXZ= -7.8651 XZZ= -7.8499 YZZ= 0.6217 YYZ= -12.1843 XYZ= 0.7437 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.4943 YYYY= -35.9169 ZZZZ= -62.1181 XXXY= -16.2406 XXXZ= -24.8982 YYYX= -11.7558 YYYZ= -2.9919 ZZZX= -24.8386 ZZZY= 0.2739 XXYY= -27.0169 XXZZ= -25.7058 YYZZ= -17.8407 XXYZ= -0.7987 YYXZ= -11.9341 ZZXY= 0.5061 N-N= 4.127267183803D+01 E-N=-3.442612287929D+02 KE= 1.114774777927D+02 B after Tr= -0.438239 -1.004374 2.904234 Rot= -0.000000 0.930677 0.278815 0.236859 Ang= 180.00 deg. Final structure in terms of initial Z-matrix: H N,1,B1 N,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,3,B5,4,A4,2,D3,0 Variables: B1=1.0160861 B2=1.4536213 B3=1.01608624 B4=1.01565729 B5=1.01565717 A1=110.21461931 A2=110.21482559 A3=105.6736917 A4=105.67397763 D1=-0.00007508 D2=-114.14306463 D3=-114.14329138 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\Scan\RB3LYP\6-311+G(2d,p)\H4N2\ESSELMAN\13-Aug-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\H4N2 hydra zine conformer\\0,1\H,-0.3020016069,-0.568953058,1.4986791382\N,0.2221 614834,-0.3836334857,0.648184774\N,1.4186527127,0.3836320616,0.9526961 852\H,1.4724738702,0.568953691,1.9502884996\H,-0.3676075702,0.22621566 67,0.0897797189\H,2.2036099178,-0.2262148756,0.7441574793\\Version=ES6 4L-G16RevC.01\HF=-111.9112701,-111.9111826,-111.9110945,-111.9110061,- 111.9109174,-111.9108287,-111.9107401,-111.9106518,-111.9105638,-111.9 104764,-111.9103896,-111.9103035,-111.9102184,-111.9101343,-111.910051 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TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 8 hours 6 minutes 5.6 seconds. Elapsed time: 0 days 0 hours 37 minutes 11.2 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 06:34:57 2026.