Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395624/Gau-38280.inp" -scrdir="/scratch/webmo-1704971/395624/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 38281. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=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//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=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//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ H4N2 hydrazine conformer lone pairs at 180 ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.5 B2 1.07 B3 1.07 B4 1.07 B5 1.07 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 D1 120. D2 60. D3 180. 4 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,5) 1.07 estimate D2E/DX2 ! ! R3 R(1,6) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A3 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A6 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.500000 3 1 0 1.008806 0.000000 1.856667 4 1 0 -0.504403 0.873651 1.856667 5 1 0 0.504403 -0.873651 -0.356667 6 1 0 -1.008806 0.000000 -0.356667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.500000 0.000000 3 H 2.113031 1.070000 0.000000 4 H 2.113031 1.070000 1.747303 0.000000 5 H 1.070000 2.113031 2.432393 2.994929 0.000000 6 H 1.070000 2.113031 2.994929 2.432393 1.747303 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2H[SGH(N2),X(H4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.750000 -0.000000 2 7 0 -0.000000 -0.750000 -0.000000 3 1 0 -0.504403 -1.106667 0.873651 4 1 0 -0.504403 -1.106667 -0.873651 5 1 0 0.504403 1.106667 0.873651 6 1 0 0.504403 1.106667 -0.873651 --------------------------------------------------------------------- Rotational constants (GHZ): 131.3221595 23.2718867 21.0383386 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 27 symmetry adapted cartesian basis functions of AG symmetry. There are 14 symmetry adapted cartesian basis functions of BG symmetry. There are 14 symmetry adapted cartesian basis functions of AU symmetry. There are 27 symmetry adapted cartesian basis functions of BU symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 14 symmetry adapted basis functions of BG symmetry. There are 14 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.5404654719 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.45D-04 NBF= 25 14 14 25 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 14 25 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (BG) (BU) (AG) (AU) (AG) (BG) (AU) (BU) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=19250819. Requested convergence on RMS density matrix=1.00D-08 within 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) = -111.892740812 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (BG) (BU) (AG) (AU) (AG) (BG) (AU) (BU) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -14.33287 -14.33277 -0.91887 -0.74122 -0.51221 Alpha occ. eigenvalues -- -0.45134 -0.41669 -0.34245 -0.19911 Alpha virt. eigenvalues -- 0.02094 0.02181 0.06367 0.09383 0.10877 Alpha virt. eigenvalues -- 0.11692 0.13655 0.14700 0.17324 0.17661 Alpha virt. eigenvalues -- 0.18417 0.18544 0.25430 0.47464 0.51675 Alpha virt. eigenvalues -- 0.54826 0.55345 0.68687 0.69094 0.69658 Alpha virt. eigenvalues -- 0.70501 0.75979 0.80091 0.87694 0.88376 Alpha virt. eigenvalues -- 0.90647 1.07646 1.10968 1.20195 1.35001 Alpha virt. eigenvalues -- 1.36412 1.45867 1.45998 1.58269 1.58461 Alpha virt. eigenvalues -- 1.59788 1.80119 1.83491 1.84591 1.87686 Alpha virt. eigenvalues -- 2.16575 2.17517 2.21935 2.36605 2.37716 Alpha virt. eigenvalues -- 2.39105 2.51972 2.57452 2.66820 2.74891 Alpha virt. eigenvalues -- 2.84294 3.70200 3.90965 4.11643 4.46404 Alpha virt. eigenvalues -- 4.74484 4.80096 4.89245 4.91194 4.96179 Alpha virt. eigenvalues -- 4.96424 4.98897 5.00719 5.11414 5.19538 Alpha virt. eigenvalues -- 5.20667 5.20718 35.42519 35.49886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.720800 0.053436 -0.038293 -0.038293 0.380131 0.380131 2 N 0.053436 6.720800 0.380131 0.380131 -0.038293 -0.038293 3 H -0.038293 0.380131 0.469892 -0.039211 -0.006969 0.005495 4 H -0.038293 0.380131 -0.039211 0.469892 0.005495 -0.006969 5 H 0.380131 -0.038293 -0.006969 0.005495 0.469892 -0.039211 6 H 0.380131 -0.038293 0.005495 -0.006969 -0.039211 0.469892 Mulliken charges: 1 1 N -0.457911 2 N -0.457911 3 H 0.228956 4 H 0.228956 5 H 0.228956 6 H 0.228956 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.000000 2 N -0.000000 Electronic spatial extent (au): = 89.4652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.7558 YY= -13.4585 ZZ= -10.2115 XY= 4.3310 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6139 YY= -0.3165 ZZ= 2.9304 XY= 4.3310 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.4667 YYYY= -73.0279 ZZZZ= -19.7229 XXXY= -1.6834 XXXZ= -0.0000 YYYX= 4.1353 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -17.9269 XXZZ= -6.7911 YYZZ= -11.5226 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.9778 N-N= 3.954046547187D+01 E-N=-3.405979804452D+02 KE= 1.110704206066D+02 Symmetry AG KE= 5.473575066989D+01 Symmetry BG KE= 2.801528983503D+00 Symmetry AU KE= 2.481445369389D+00 Symmetry BU KE= 5.105169558386D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001983384 -0.003435321 -0.013410512 2 7 0.001983384 0.003435321 0.013410512 3 1 -0.036353634 0.009059586 -0.019716447 4 1 0.026022648 -0.026953377 -0.019716447 5 1 -0.026022648 0.026953377 0.019716447 6 1 0.036353634 -0.009059586 0.019716447 ------------------------------------------------------------------- Cartesian Forces: Max 0.036353634 RMS 0.020494930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040846606 RMS 0.023988090 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32377 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 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 --- 0.00230 0.05082 0.05082 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.32377 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-3.09293366D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.11785413 RMS(Int)= 0.00967728 Iteration 2 RMS(Cart)= 0.00475928 RMS(Int)= 0.00751238 Iteration 3 RMS(Cart)= 0.00011534 RMS(Int)= 0.00751193 Iteration 4 RMS(Cart)= 0.00000200 RMS(Int)= 0.00751193 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00751193 ClnCor: largest displacement from symmetrization is 2.63D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.02602 0.00000 -0.07040 -0.07040 2.76419 R2 2.02201 -0.04085 0.00000 -0.09721 -0.09721 1.92480 R3 2.02201 -0.04085 0.00000 -0.09721 -0.09721 1.92480 R4 2.02201 -0.04085 0.00000 -0.09721 -0.09721 1.92480 R5 2.02201 -0.04085 0.00000 -0.09721 -0.09721 1.92480 A1 1.91063 -0.01332 0.00000 -0.09779 -0.10232 1.80831 A2 1.91063 -0.01332 0.00000 -0.09779 -0.10232 1.80831 A3 1.91063 -0.00047 0.00000 -0.06406 -0.07843 1.83220 A4 1.91063 -0.01332 0.00000 -0.09779 -0.10232 1.80831 A5 1.91063 -0.01332 0.00000 -0.09779 -0.10232 1.80831 A6 1.91063 -0.00047 0.00000 -0.06406 -0.07843 1.83220 D1 1.04720 0.01689 0.00000 0.19823 0.18498 1.23217 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D4 -1.04720 -0.01689 0.00000 -0.19823 -0.18498 -1.23217 Item Value Threshold Converged? Maximum Force 0.040847 0.000450 NO RMS Force 0.023988 0.000300 NO Maximum Displacement 0.169102 0.001800 NO RMS Displacement 0.119319 0.001200 NO Predicted change in Energy=-1.723562D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.031867 0.055196 0.021410 2 7 0 -0.031867 -0.055196 1.478590 3 1 0 0.942337 0.016262 1.767182 4 1 0 -0.457085 0.824219 1.767182 5 1 0 0.457085 -0.824219 -0.267182 6 1 0 -0.942337 -0.016262 -0.267182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.462745 0.000000 3 H 1.969312 1.018561 0.000000 4 H 1.969312 1.018561 1.615913 0.000000 5 H 1.018561 1.969312 2.253999 2.773389 0.000000 6 H 1.018561 1.969312 2.773389 2.253999 1.615913 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2H[SGH(N2),X(H4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.731373 0.000000 2 7 0 0.000000 -0.731373 0.000000 3 1 0 -0.572048 -0.971025 0.807957 4 1 0 -0.572048 -0.971025 -0.807957 5 1 0 0.572048 0.971025 0.807957 6 1 0 0.572048 0.971025 -0.807957 --------------------------------------------------------------------- Rotational constants (GHZ): 137.7719814 25.1420772 23.2937407 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 27 symmetry adapted cartesian basis functions of AG symmetry. There are 14 symmetry adapted cartesian basis functions of BG symmetry. There are 14 symmetry adapted cartesian basis functions of AU symmetry. There are 27 symmetry adapted cartesian basis functions of BU symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 14 symmetry adapted basis functions of BG symmetry. There are 14 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3037255851 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.04D-04 NBF= 25 14 14 25 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 14 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395624/Gau-38281.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999762 -0.000000 -0.000000 0.021806 Ang= 2.50 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (BG) (BU) (AG) (AU) (AG) (BG) (AU) (BU) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AG) 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=19250819. Requested convergence on RMS density matrix=1.00D-08 within 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) = -111.907520738 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000262176 -0.000454101 -0.008343059 2 7 0.000262176 0.000454101 0.008343059 3 1 -0.001570321 0.002351926 0.003565316 4 1 0.002821988 -0.000183974 0.003565316 5 1 -0.002821988 0.000183974 -0.003565316 6 1 0.001570321 -0.002351926 -0.003565316 ------------------------------------------------------------------- Cartesian Forces: Max 0.008343059 RMS 0.003516619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015150970 RMS 0.005135503 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.48D-02 DEPred=-1.72D-02 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 5.0454D-01 1.2200D+00 Trust test= 8.58D-01 RLast= 4.07D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35616 R2 0.01908 0.37076 R3 0.01908 -0.00155 0.37076 R4 0.01908 -0.00155 -0.00155 0.37076 R5 0.01908 -0.00155 -0.00155 -0.00155 0.37076 A1 0.00935 0.00001 0.00001 0.00001 0.00001 A2 0.00935 0.00001 0.00001 0.00001 0.00001 A3 -0.01685 -0.02363 -0.02363 -0.02363 -0.02363 A4 0.00935 0.00001 0.00001 0.00001 0.00001 A5 0.00935 0.00001 0.00001 0.00001 0.00001 A6 -0.01685 -0.02363 -0.02363 -0.02363 -0.02363 D1 -0.02026 -0.01970 -0.01970 -0.01970 -0.01970 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.02026 0.01970 0.01970 0.01970 0.01970 A1 A2 A3 A4 A5 A1 0.16034 A2 0.00034 0.16034 A3 -0.01076 -0.01076 0.15407 A4 0.00034 0.00034 -0.01076 0.16034 A5 0.00034 0.00034 -0.01076 0.00034 0.16034 A6 -0.01076 -0.01076 -0.00593 -0.01076 -0.01076 D1 -0.00919 -0.00919 0.00221 -0.00919 -0.00919 D2 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.00919 0.00919 -0.00221 0.00919 0.00919 A6 D1 D2 D3 D4 A6 0.15407 D1 0.00221 0.01026 D2 -0.00000 -0.00000 0.00230 D3 -0.00000 0.00000 -0.00000 0.00230 D4 -0.00221 -0.00796 0.00000 -0.00000 0.01026 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06775 0.06889 0.16000 0.16000 Eigenvalues --- 0.16000 0.17581 0.32291 0.37230 0.37230 Eigenvalues --- 0.37230 0.40658 RFO step: Lambda=-1.45285640D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05628. Iteration 1 RMS(Cart)= 0.03509004 RMS(Int)= 0.00043514 Iteration 2 RMS(Cart)= 0.00027136 RMS(Int)= 0.00032254 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00032254 ClnCor: largest displacement from symmetrization is 7.89D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76419 0.01515 0.00396 0.03596 0.03992 2.80411 R2 1.92480 -0.00033 0.00547 -0.01139 -0.00592 1.91888 R3 1.92480 -0.00033 0.00547 -0.01139 -0.00592 1.91888 R4 1.92480 -0.00033 0.00547 -0.01139 -0.00592 1.91888 R5 1.92480 -0.00033 0.00547 -0.01139 -0.00592 1.91888 A1 1.80831 0.00557 0.00576 0.01764 0.02361 1.83192 A2 1.80831 0.00557 0.00576 0.01764 0.02361 1.83192 A3 1.83220 -0.00445 0.00441 -0.04503 -0.04000 1.79220 A4 1.80831 0.00557 0.00576 0.01764 0.02361 1.83192 A5 1.80831 0.00557 0.00576 0.01764 0.02361 1.83192 A6 1.83220 -0.00445 0.00441 -0.04503 -0.04000 1.79220 D1 1.23217 0.00102 -0.01041 0.03676 0.02691 1.25908 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -1.23217 -0.00102 0.01041 -0.03676 -0.02691 -1.25908 Item Value Threshold Converged? Maximum Force 0.015151 0.000450 NO RMS Force 0.005136 0.000300 NO Maximum Displacement 0.055159 0.001800 NO RMS Displacement 0.035029 0.001200 NO Predicted change in Energy=-7.764768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.029155 0.050499 0.010359 2 7 0 -0.029155 -0.050499 1.489641 3 1 0 0.935154 0.033846 1.796370 4 1 0 -0.438266 0.826790 1.796370 5 1 0 0.438266 -0.826790 -0.296370 6 1 0 -0.935154 -0.033846 -0.296370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.483871 0.000000 3 H 2.002735 1.015426 0.000000 4 H 2.002735 1.015426 1.585889 0.000000 5 H 1.015426 2.002735 2.316713 2.807526 0.000000 6 H 1.015426 2.002735 2.807526 2.316713 1.585889 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2H[SGH(N2),X(H4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.741936 0.000000 2 7 0 0.000000 -0.741936 0.000000 3 1 0 -0.577589 -1.004082 0.792944 4 1 0 -0.577589 -1.004082 -0.792944 5 1 0 0.577589 1.004082 0.792944 6 1 0 0.577589 1.004082 -0.792944 --------------------------------------------------------------------- Rotational constants (GHZ): 141.0467157 24.2671359 22.6505055 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 27 symmetry adapted cartesian basis functions of AG symmetry. There are 14 symmetry adapted cartesian basis functions of BG symmetry. There are 14 symmetry adapted cartesian basis functions of AU symmetry. There are 27 symmetry adapted cartesian basis functions of BU symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 14 symmetry adapted basis functions of BG symmetry. There are 14 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9657411005 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.24D-04 NBF= 25 14 14 25 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 14 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395624/Gau-38281.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000000 0.000000 -0.002111 Ang= -0.24 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (BU) (BG) (AG) (AU) (AG) (AU) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (BU) (AG) 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=19250819. Requested convergence on RMS density matrix=1.00D-08 within 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) = -111.907979255 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002097877 0.003633630 0.001378046 2 7 -0.002097877 -0.003633630 -0.001378046 3 1 0.003160014 -0.000594265 -0.000960262 4 1 -0.002094655 0.002439520 -0.000960262 5 1 0.002094655 -0.002439520 0.000960262 6 1 -0.003160014 0.000594265 0.000960262 ------------------------------------------------------------------- Cartesian Forces: Max 0.003633630 RMS 0.002160896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003126034 RMS 0.002260551 Search for a local minimum. Step number 3 out of a maximum of 25 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= -4.59D-04 DEPred=-7.76D-04 R= 5.91D-01 TightC=F SS= 1.41D+00 RLast= 9.28D-02 DXNew= 8.4853D-01 2.7839D-01 Trust test= 5.91D-01 RLast= 9.28D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37076 R2 0.00400 0.37961 R3 0.00400 0.00731 0.37961 R4 0.00400 0.00731 0.00731 0.37961 R5 0.00400 0.00731 0.00731 0.00731 0.37961 A1 0.03543 -0.01221 -0.01221 -0.01221 -0.01221 A2 0.03543 -0.01221 -0.01221 -0.01221 -0.01221 A3 -0.00641 -0.02201 -0.02201 -0.02201 -0.02201 A4 0.03543 -0.01221 -0.01221 -0.01221 -0.01221 A5 0.03543 -0.01221 -0.01221 -0.01221 -0.01221 A6 -0.00641 -0.02201 -0.02201 -0.02201 -0.02201 D1 -0.00535 -0.02559 -0.02559 -0.02559 -0.02559 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00535 0.02559 0.02559 0.02559 0.02559 A1 A2 A3 A4 A5 A1 0.17752 A2 0.01752 0.17752 A3 -0.01664 -0.01664 0.14110 A4 0.01752 0.01752 -0.01664 0.17752 A5 0.01752 0.01752 -0.01664 0.01752 0.17752 A6 -0.01664 -0.01664 -0.01890 -0.01664 -0.01664 D1 -0.00207 -0.00207 -0.00346 -0.00207 -0.00207 D2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 0.00207 0.00207 0.00346 0.00207 0.00207 A6 D1 D2 D3 D4 A6 0.14110 D1 -0.00346 0.01263 D2 0.00000 -0.00000 0.00230 D3 0.00000 -0.00000 -0.00000 0.00230 D4 0.00346 -0.01033 0.00000 0.00000 0.01263 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06335 0.06601 0.16000 0.16000 Eigenvalues --- 0.16000 0.21477 0.37230 0.37230 0.37230 Eigenvalues --- 0.40191 0.40393 RFO step: Lambda=-5.15614999D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.28876. Iteration 1 RMS(Cart)= 0.00980104 RMS(Int)= 0.00003713 Iteration 2 RMS(Cart)= 0.00005390 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 ClnCor: largest displacement from symmetrization is 1.95D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80411 -0.00313 -0.01153 0.00662 -0.00491 2.79920 R2 1.91888 0.00266 0.00171 0.00440 0.00611 1.92499 R3 1.91888 0.00266 0.00171 0.00440 0.00611 1.92499 R4 1.91888 0.00266 0.00171 0.00440 0.00611 1.92499 R5 1.91888 0.00266 0.00171 0.00440 0.00611 1.92499 A1 1.83192 -0.00279 -0.00682 -0.00293 -0.00975 1.82217 A2 1.83192 -0.00279 -0.00682 -0.00293 -0.00975 1.82217 A3 1.79220 0.00193 0.01155 -0.00162 0.00993 1.80213 A4 1.83192 -0.00279 -0.00682 -0.00293 -0.00975 1.82217 A5 1.83192 -0.00279 -0.00682 -0.00293 -0.00975 1.82217 A6 1.79220 0.00193 0.01155 -0.00162 0.00993 1.80213 D1 1.25908 -0.00007 -0.00777 0.00393 -0.00384 1.25524 D2 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D3 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D4 -1.25908 0.00007 0.00777 -0.00393 0.00384 -1.25524 Item Value Threshold Converged? Maximum Force 0.003126 0.000450 NO RMS Force 0.002261 0.000300 NO Maximum Displacement 0.014256 0.001800 NO RMS Displacement 0.009836 0.001200 NO Predicted change in Energy=-1.121618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030852 0.053437 0.011938 2 7 0 -0.030852 -0.053437 1.488062 3 1 0 0.938900 0.028982 1.788826 4 1 0 -0.444351 0.827602 1.788826 5 1 0 0.444351 -0.827602 -0.288826 6 1 0 -0.938900 -0.028982 -0.288826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.481273 0.000000 3 H 1.995615 1.018661 0.000000 4 H 1.995615 1.018661 1.597240 0.000000 5 H 1.018661 1.995615 2.301077 2.801095 0.000000 6 H 1.018661 1.995615 2.801095 2.301077 1.597240 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2H[SGH(N2),X(H4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.740636 -0.000000 2 7 0 -0.000000 -0.740636 -0.000000 3 1 0 -0.579377 -0.994013 0.798620 4 1 0 -0.579377 -0.994013 -0.798620 5 1 0 0.579377 0.994013 0.798620 6 1 0 0.579377 0.994013 -0.798620 --------------------------------------------------------------------- Rotational constants (GHZ): 139.2378925 24.4156884 22.7529163 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 27 symmetry adapted cartesian basis functions of AG symmetry. There are 14 symmetry adapted cartesian basis functions of BG symmetry. There are 14 symmetry adapted cartesian basis functions of AU symmetry. There are 27 symmetry adapted cartesian basis functions of BU symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 14 symmetry adapted basis functions of BG symmetry. There are 14 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9756749464 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.20D-04 NBF= 25 14 14 25 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 14 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395624/Gau-38281.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 0.001169 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (BU) (BG) (AG) (AU) (AG) (AU) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=19250819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908096551 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000250081 0.000433154 -0.000792138 2 7 -0.000250081 -0.000433154 0.000792138 3 1 -0.000002725 0.000098142 -0.000148171 4 1 0.000086356 0.000046711 -0.000148171 5 1 -0.000086356 -0.000046711 0.000148171 6 1 0.000002725 -0.000098142 0.000148171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792138 RMS 0.000323322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521822 RMS 0.000210198 Search for a local minimum. Step number 4 out of a maximum of 25 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= -1.17D-04 DEPred=-1.12D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 8.4853D-01 8.3807D-02 Trust test= 1.05D+00 RLast= 2.79D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37830 R2 -0.00380 0.38290 R3 -0.00380 0.01060 0.38290 R4 -0.00380 0.01060 0.01060 0.38290 R5 -0.00380 0.01060 0.01060 0.01060 0.38290 A1 0.03843 -0.00650 -0.00650 -0.00650 -0.00650 A2 0.03843 -0.00650 -0.00650 -0.00650 -0.00650 A3 -0.01292 -0.01311 -0.01311 -0.01311 -0.01311 A4 0.03843 -0.00650 -0.00650 -0.00650 -0.00650 A5 0.03843 -0.00650 -0.00650 -0.00650 -0.00650 A6 -0.01292 -0.01311 -0.01311 -0.01311 -0.01311 D1 -0.00749 -0.01989 -0.01989 -0.01989 -0.01989 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00749 0.01989 0.01989 0.01989 0.01989 A1 A2 A3 A4 A5 A1 0.16620 A2 0.00620 0.16620 A3 -0.02111 -0.02111 0.14677 A4 0.00620 0.00620 -0.02111 0.16620 A5 0.00620 0.00620 -0.02111 0.00620 0.16620 A6 -0.02111 -0.02111 -0.01323 -0.02111 -0.02111 D1 -0.00825 -0.00825 -0.00267 -0.00825 -0.00825 D2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 0.00825 0.00825 0.00267 0.00825 0.00825 A6 D1 D2 D3 D4 A6 0.14677 D1 -0.00267 0.01078 D2 0.00000 -0.00000 0.00230 D3 0.00000 -0.00000 -0.00000 0.00230 D4 0.00267 -0.00848 0.00000 0.00000 0.01078 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06380 0.06688 0.16000 0.16000 Eigenvalues --- 0.16000 0.18945 0.37230 0.37230 0.37230 Eigenvalues --- 0.40358 0.42285 RFO step: Lambda=-4.48879951D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.02924. Iteration 1 RMS(Cart)= 0.00116636 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 ClnCor: largest displacement from symmetrization is 5.16D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79920 0.00052 -0.00014 0.00243 0.00228 2.80148 R2 1.92499 -0.00004 0.00018 -0.00018 -0.00000 1.92499 R3 1.92499 -0.00004 0.00018 -0.00018 -0.00000 1.92499 R4 1.92499 -0.00004 0.00018 -0.00018 -0.00000 1.92499 R5 1.92499 -0.00004 0.00018 -0.00018 -0.00000 1.92499 A1 1.82217 -0.00028 -0.00029 -0.00188 -0.00216 1.82001 A2 1.82217 -0.00028 -0.00029 -0.00188 -0.00216 1.82001 A3 1.80213 0.00002 0.00029 -0.00167 -0.00138 1.80075 A4 1.82217 -0.00028 -0.00029 -0.00188 -0.00216 1.82001 A5 1.82217 -0.00028 -0.00029 -0.00188 -0.00216 1.82001 A6 1.80213 0.00002 0.00029 -0.00167 -0.00138 1.80075 D1 1.25524 0.00018 -0.00011 0.00315 0.00303 1.25827 D2 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D4 -1.25524 -0.00018 0.00011 -0.00315 -0.00303 -1.25827 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.001905 0.001800 NO RMS Displacement 0.001168 0.001200 YES Predicted change in Energy=-2.337731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.031434 0.054445 0.011430 2 7 0 -0.031434 -0.054445 1.488570 3 1 0 0.938563 0.029278 1.788175 4 1 0 -0.443926 0.827459 1.788175 5 1 0 0.443926 -0.827459 -0.288175 6 1 0 -0.938563 -0.029278 -0.288175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.482481 0.000000 3 H 1.995079 1.018659 0.000000 4 H 1.995079 1.018659 1.596361 0.000000 5 H 1.018659 1.995079 2.299976 2.799689 0.000000 6 H 1.018659 1.995079 2.799689 2.299976 1.596361 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2H[SGH(N2),X(H4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.741241 -0.000000 2 7 0 -0.000000 -0.741241 -0.000000 3 1 0 -0.580907 -0.992482 0.798181 4 1 0 -0.580907 -0.992482 -0.798181 5 1 0 0.580907 0.992482 0.798181 6 1 0 0.580907 0.992482 -0.798181 --------------------------------------------------------------------- Rotational constants (GHZ): 139.0929165 24.3921492 22.7421293 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 27 symmetry adapted cartesian basis functions of AG symmetry. There are 14 symmetry adapted cartesian basis functions of BG symmetry. There are 14 symmetry adapted cartesian basis functions of AU symmetry. There are 27 symmetry adapted cartesian basis functions of BU symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 14 symmetry adapted basis functions of BG symmetry. There are 14 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9641997672 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.20D-04 NBF= 25 14 14 25 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 14 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395624/Gau-38281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000371 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (BU) (BG) (AG) (AU) (AG) (AU) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=19250819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908099177 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000025350 0.000043907 -0.000284273 2 7 -0.000025350 -0.000043907 0.000284273 3 1 0.000045139 -0.000008235 0.000012594 4 1 -0.000029702 0.000034974 0.000012594 5 1 0.000029702 -0.000034974 -0.000012594 6 1 -0.000045139 0.000008235 -0.000012594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284273 RMS 0.000098832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310034 RMS 0.000083740 Search for a local minimum. Step number 5 out of a maximum of 25 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= -2.63D-06 DEPred=-2.34D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-03 DXNew= 8.4853D-01 2.0383D-02 Trust test= 1.12D+00 RLast= 6.79D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33056 R2 -0.00765 0.38287 R3 -0.00765 0.01057 0.38287 R4 -0.00765 0.01057 0.01057 0.38287 R5 -0.00765 0.01057 0.01057 0.01057 0.38287 A1 0.05933 -0.00248 -0.00248 -0.00248 -0.00248 A2 0.05933 -0.00248 -0.00248 -0.00248 -0.00248 A3 -0.00174 -0.01151 -0.01151 -0.01151 -0.01151 A4 0.05933 -0.00248 -0.00248 -0.00248 -0.00248 A5 0.05933 -0.00248 -0.00248 -0.00248 -0.00248 A6 -0.00174 -0.01151 -0.01151 -0.01151 -0.01151 D1 -0.00572 -0.01961 -0.01961 -0.01961 -0.01961 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00572 0.01961 0.01961 0.01961 0.01961 A1 A2 A3 A4 A5 A1 0.16744 A2 0.00744 0.16744 A3 -0.02357 -0.02357 0.14118 A4 0.00744 0.00744 -0.02357 0.16744 A5 0.00744 0.00744 -0.02357 0.00744 0.16744 A6 -0.02357 -0.02357 -0.01882 -0.02357 -0.02357 D1 -0.01250 -0.01250 -0.00374 -0.01250 -0.01250 D2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 0.01250 0.01250 0.00374 0.01250 0.01250 A6 D1 D2 D3 D4 A6 0.14118 D1 -0.00374 0.01560 D2 0.00000 -0.00000 0.00230 D3 0.00000 -0.00000 -0.00000 0.00230 D4 0.00374 -0.01330 0.00000 0.00000 0.01560 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.06582 0.06715 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.39980 0.42054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.79603883D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12419 -0.12419 Iteration 1 RMS(Cart)= 0.00025172 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000034 ClnCor: largest displacement from symmetrization is 9.48D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80148 0.00031 0.00028 0.00088 0.00116 2.80264 R2 1.92499 0.00005 -0.00000 0.00014 0.00014 1.92513 R3 1.92499 0.00005 -0.00000 0.00014 0.00014 1.92513 R4 1.92499 0.00005 -0.00000 0.00014 0.00014 1.92513 R5 1.92499 0.00005 -0.00000 0.00014 0.00014 1.92513 A1 1.82001 0.00000 -0.00027 -0.00001 -0.00028 1.81972 A2 1.82001 0.00000 -0.00027 -0.00001 -0.00028 1.81972 A3 1.80075 0.00001 -0.00017 0.00023 0.00006 1.80081 A4 1.82001 0.00000 -0.00027 -0.00001 -0.00028 1.81972 A5 1.82001 0.00000 -0.00027 -0.00001 -0.00028 1.81972 A6 1.80075 0.00001 -0.00017 0.00023 0.00006 1.80081 D1 1.25827 -0.00001 0.00038 -0.00024 0.00013 1.25840 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D4 -1.25827 0.00001 -0.00038 0.00024 -0.00013 -1.25840 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000569 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.898054D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4825 -DE/DX = 0.0003 ! ! R2 R(1,5) 1.0187 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0187 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0187 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0187 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.2787 -DE/DX = 0.0 ! ! A2 A(2,1,6) 104.2787 -DE/DX = 0.0 ! ! A3 A(5,1,6) 103.1753 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.2787 -DE/DX = 0.0 ! ! A5 A(1,2,4) 104.2787 -DE/DX = 0.0 ! ! A6 A(3,2,4) 103.1753 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 72.0934 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -72.0934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.031434 0.054445 0.011430 2 7 0 -0.031434 -0.054445 1.488570 3 1 0 0.938563 0.029278 1.788175 4 1 0 -0.443926 0.827459 1.788175 5 1 0 0.443926 -0.827459 -0.288175 6 1 0 -0.938563 -0.029278 -0.288175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.482481 0.000000 3 H 1.995079 1.018659 0.000000 4 H 1.995079 1.018659 1.596361 0.000000 5 H 1.018659 1.995079 2.299976 2.799689 0.000000 6 H 1.018659 1.995079 2.799689 2.299976 1.596361 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2H[SGH(N2),X(H4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.741241 0.000000 2 7 0 -0.000000 -0.741241 -0.000000 3 1 0 -0.580907 -0.992482 0.798181 4 1 0 -0.580907 -0.992482 -0.798181 5 1 0 0.580907 0.992482 0.798181 6 1 0 0.580907 0.992482 -0.798181 --------------------------------------------------------------------- Rotational constants (GHZ): 139.0929165 24.3921492 22.7421293 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (BU) (BG) (AG) (AU) (AG) (AU) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -14.32555 -14.32544 -0.94785 -0.76285 -0.52470 Alpha occ. eigenvalues -- -0.45065 -0.41642 -0.36348 -0.21714 Alpha virt. eigenvalues -- 0.02018 0.03159 0.06805 0.08523 0.11539 Alpha virt. eigenvalues -- 0.12681 0.12872 0.14517 0.18525 0.19180 Alpha virt. eigenvalues -- 0.21028 0.22065 0.26105 0.48481 0.49381 Alpha virt. eigenvalues -- 0.58542 0.60416 0.69310 0.70471 0.71407 Alpha virt. eigenvalues -- 0.71871 0.77246 0.80509 0.85686 0.86866 Alpha virt. eigenvalues -- 0.88916 1.05772 1.07527 1.28972 1.31515 Alpha virt. eigenvalues -- 1.36217 1.46029 1.49682 1.58789 1.64091 Alpha virt. eigenvalues -- 1.65102 1.80732 1.88073 1.89461 2.03712 Alpha virt. eigenvalues -- 2.05904 2.21503 2.29208 2.39657 2.47274 Alpha virt. eigenvalues -- 2.54368 2.54700 2.59437 2.72534 2.75869 Alpha virt. eigenvalues -- 2.84006 3.69184 4.00858 4.28909 4.53528 Alpha virt. eigenvalues -- 4.67437 4.76781 4.86685 4.90180 4.93812 Alpha virt. eigenvalues -- 4.98541 5.04365 5.10884 5.20795 5.21768 Alpha virt. eigenvalues -- 5.23157 5.23432 35.50627 35.59568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.698041 0.053353 -0.045542 -0.045542 0.396385 0.396385 2 N 0.053353 6.698041 0.396385 0.396385 -0.045542 -0.045542 3 H -0.045542 0.396385 0.474138 -0.049027 -0.009832 0.007339 4 H -0.045542 0.396385 -0.049027 0.474138 0.007339 -0.009832 5 H 0.396385 -0.045542 -0.009832 0.007339 0.474138 -0.049027 6 H 0.396385 -0.045542 0.007339 -0.009832 -0.049027 0.474138 Mulliken charges: 1 1 N -0.453079 2 N -0.453079 3 H 0.226540 4 H 0.226540 5 H 0.226540 6 H 0.226540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 85.1348 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4903 YY= -14.6067 ZZ= -10.8166 XY= 4.5264 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1858 YY= -1.3021 ZZ= 2.4879 XY= 4.5264 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7998 YYYY= -71.1434 ZZZZ= -18.6402 XXXY= -0.8087 XXXZ= -0.0000 YYYX= 3.8628 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.1258 XXZZ= -5.9717 YYZZ= -12.4205 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6334 N-N= 4.096419976723D+01 E-N=-3.436524140166D+02 KE= 1.114762111053D+02 Symmetry AG KE= 5.483245342948D+01 Symmetry BG KE= 2.960799039548D+00 Symmetry AU KE= 2.565440364098D+00 Symmetry BU KE= 5.111751827214D+01 B after Tr= -0.029976 -0.051919 0.001269 Rot= 0.999776 0.018320 -0.010577 -0.000000 Ang= 2.42 deg. Final structure in terms of initial Z-matrix: N N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.48248142 B2=1.0186595 B3=1.0186595 B4=1.0186595 B5=1.0186595 A1=104.27870611 A2=104.27870611 A3=104.27870611 A4=104.27870611 D1=107.90658601 D2=72.09341399 D3=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-311+G(2d,p)\H4N2\ESSELMAN\13-Aug-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\H4N2 hydrazine conformer lone pairs at 180\\0,1\N,0.031433798,0.0544449352,0.0114301284\N,-0.0314337 98,-0.0544449352,1.4885698716\H,0.9385634013,0.0292782546,1.7881746615 \H,-0.4439259884,0.8274588759,1.7881746615\H,0.4439259884,-0.827458875 9,-0.2881746615\H,-0.9385634013,-0.0292782546,-0.2881746615\\Version=E S64L-G16RevC.01\State=1-AG\HF=-111.9080992\RMSD=4.019e-09\RMSF=9.883e- 05\Dipole=0.,0.,0.\Quadrupole=1.0245284,-0.6258332,-0.3986951,-1.42925 51,1.6620751,2.8787985\PG=C02H [SGH(N2),X(H4)]\\@ The archive entry for this job was punched. AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 1 minutes 55.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 05:48:14 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395624/Gau-38281.chk" ------------------------------------------ H4N2 hydrazine conformer lone pairs at 180 ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.031433798,0.0544449352,0.0114301284 N,0,-0.031433798,-0.0544449352,1.4885698716 H,0,0.9385634013,0.0292782546,1.7881746615 H,0,-0.4439259884,0.8274588759,1.7881746615 H,0,0.4439259884,-0.8274588759,-0.2881746615 H,0,-0.9385634013,-0.0292782546,-0.2881746615 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4825 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0187 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0187 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0187 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0187 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 104.2787 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 104.2787 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 103.1753 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 104.2787 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 104.2787 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 103.1753 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 72.0934 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -72.0934 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.031434 0.054445 0.011430 2 7 0 -0.031434 -0.054445 1.488570 3 1 0 0.938563 0.029278 1.788175 4 1 0 -0.443926 0.827459 1.788175 5 1 0 0.443926 -0.827459 -0.288175 6 1 0 -0.938563 -0.029278 -0.288175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.482481 0.000000 3 H 1.995079 1.018659 0.000000 4 H 1.995079 1.018659 1.596361 0.000000 5 H 1.018659 1.995079 2.299976 2.799689 0.000000 6 H 1.018659 1.995079 2.799689 2.299976 1.596361 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2H[SGH(N2),X(H4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.741241 -0.000000 2 7 0 -0.000000 -0.741241 -0.000000 3 1 0 -0.580907 -0.992482 0.798181 4 1 0 -0.580907 -0.992482 -0.798181 5 1 0 0.580907 0.992482 0.798181 6 1 0 0.580907 0.992482 -0.798181 --------------------------------------------------------------------- Rotational constants (GHZ): 139.0929165 24.3921492 22.7421293 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 27 symmetry adapted cartesian basis functions of AG symmetry. There are 14 symmetry adapted cartesian basis functions of BG symmetry. There are 14 symmetry adapted cartesian basis functions of AU symmetry. There are 27 symmetry adapted cartesian basis functions of BU symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 14 symmetry adapted basis functions of BG symmetry. There are 14 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9641997672 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.20D-04 NBF= 25 14 14 25 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 14 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395624/Gau-38281.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (BU) (BG) (AG) (AU) (AG) (AU) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=19250819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.908099177 A.U. after 1 cycles NFock= 1 Conv=0.77D-09 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 78 NOA= 9 NOB= 9 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.29868471D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=19200358. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 6.90D-15 1.11D-08 XBig12= 1.33D+01 1.72D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 6.90D-15 1.11D-08 XBig12= 1.39D+00 4.14D-01. 9 vectors produced by pass 2 Test12= 6.90D-15 1.11D-08 XBig12= 2.73D-02 6.45D-02. 9 vectors produced by pass 3 Test12= 6.90D-15 1.11D-08 XBig12= 1.70D-04 4.23D-03. 9 vectors produced by pass 4 Test12= 6.90D-15 1.11D-08 XBig12= 7.59D-07 2.08D-04. 9 vectors produced by pass 5 Test12= 6.90D-15 1.11D-08 XBig12= 2.51D-09 1.18D-05. 5 vectors produced by pass 6 Test12= 6.90D-15 1.11D-08 XBig12= 3.61D-12 3.31D-07. 2 vectors produced by pass 7 Test12= 6.90D-15 1.11D-08 XBig12= 6.46D-15 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 61 with 9 vectors. Isotropic polarizability for W= 0.000000 20.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (BU) (BG) (AG) (AU) (AG) (AU) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -14.32555 -14.32544 -0.94785 -0.76285 -0.52470 Alpha occ. eigenvalues -- -0.45065 -0.41642 -0.36348 -0.21714 Alpha virt. eigenvalues -- 0.02018 0.03159 0.06805 0.08523 0.11539 Alpha virt. eigenvalues -- 0.12681 0.12872 0.14517 0.18525 0.19180 Alpha virt. eigenvalues -- 0.21028 0.22065 0.26105 0.48481 0.49381 Alpha virt. eigenvalues -- 0.58542 0.60416 0.69310 0.70471 0.71407 Alpha virt. eigenvalues -- 0.71871 0.77246 0.80509 0.85686 0.86866 Alpha virt. eigenvalues -- 0.88916 1.05772 1.07527 1.28972 1.31515 Alpha virt. eigenvalues -- 1.36217 1.46029 1.49682 1.58789 1.64091 Alpha virt. eigenvalues -- 1.65102 1.80732 1.88073 1.89461 2.03712 Alpha virt. eigenvalues -- 2.05904 2.21503 2.29208 2.39657 2.47274 Alpha virt. eigenvalues -- 2.54368 2.54700 2.59437 2.72534 2.75869 Alpha virt. eigenvalues -- 2.84006 3.69184 4.00858 4.28909 4.53528 Alpha virt. eigenvalues -- 4.67437 4.76781 4.86685 4.90180 4.93812 Alpha virt. eigenvalues -- 4.98541 5.04365 5.10884 5.20795 5.21768 Alpha virt. eigenvalues -- 5.23157 5.23432 35.50627 35.59568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.698041 0.053353 -0.045542 -0.045542 0.396385 0.396385 2 N 0.053353 6.698041 0.396385 0.396385 -0.045542 -0.045542 3 H -0.045542 0.396385 0.474138 -0.049027 -0.009832 0.007339 4 H -0.045542 0.396385 -0.049027 0.474138 0.007339 -0.009832 5 H 0.396385 -0.045542 -0.009832 0.007339 0.474138 -0.049027 6 H 0.396385 -0.045542 0.007339 -0.009832 -0.049027 0.474138 Mulliken charges: 1 1 N -0.453079 2 N -0.453079 3 H 0.226540 4 H 0.226540 5 H 0.226540 6 H 0.226540 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.000000 2 N -0.000000 APT charges: 1 1 N -0.265835 2 N -0.265835 3 H 0.132917 4 H 0.132917 5 H 0.132917 6 H 0.132917 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000000 2 N -0.000000 Electronic spatial extent (au): = 85.1348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4903 YY= -14.6067 ZZ= -10.8166 XY= 4.5264 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1858 YY= -1.3021 ZZ= 2.4879 XY= 4.5264 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7998 YYYY= -71.1434 ZZZZ= -18.6402 XXXY= -0.8087 XXXZ= -0.0000 YYYX= 3.8628 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -16.1258 XXZZ= -5.9717 YYZZ= -12.4205 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.6334 N-N= 4.096419976723D+01 E-N=-3.436524145976D+02 KE= 1.114762114224D+02 Symmetry AG KE= 5.483245356736D+01 Symmetry BG KE= 2.960799080639D+00 Symmetry AU KE= 2.565440410668D+00 Symmetry BU KE= 5.111751836372D+01 Exact polarizability: 19.753 1.141 23.327 0.000 -0.000 19.332 Approx polarizability: 24.471 2.361 27.934 0.000 -0.000 26.322 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -117.2494 -26.6626 -19.1302 -18.6445 0.0013 0.0014 Low frequencies --- 0.0016 939.9667 1051.5443 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3361964 2.9783756 247.1809453 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AG BU Frequencies -- -117.2494 939.9667 1051.5443 Red. masses -- 1.0449 9.6130 1.1360 Frc consts -- 0.0085 5.0042 0.7401 IR Inten -- 126.2562 0.0000 192.7673 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.04 -0.05 0.57 0.00 0.04 -0.05 -0.00 2 7 0.00 -0.00 -0.04 0.05 -0.57 0.00 0.04 -0.05 0.00 3 1 0.42 -0.02 0.26 -0.28 -0.04 -0.04 -0.31 0.37 -0.10 4 1 -0.42 0.02 0.26 -0.28 -0.04 0.04 -0.31 0.37 0.10 5 1 -0.42 0.02 0.26 0.28 0.04 -0.04 -0.31 0.37 0.10 6 1 0.42 -0.02 0.26 0.28 0.04 0.04 -0.31 0.37 -0.10 4 5 6 AU AG BG Frequencies -- 1109.3666 1224.2439 1480.4851 Red. masses -- 1.0136 1.2736 1.1925 Frc consts -- 0.7350 1.1247 1.5400 IR Inten -- 0.9940 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.01 -0.10 -0.03 0.00 0.00 0.00 0.08 2 7 0.00 -0.00 -0.01 0.10 0.03 0.00 0.00 0.00 -0.08 3 1 -0.05 0.49 0.10 -0.28 0.38 -0.13 -0.03 0.49 0.04 4 1 0.05 -0.49 0.10 -0.28 0.38 0.13 0.03 -0.49 0.04 5 1 0.05 -0.49 0.10 0.28 -0.38 -0.13 -0.03 0.49 -0.04 6 1 -0.05 0.49 0.10 0.28 -0.38 0.13 0.03 -0.49 -0.04 7 8 9 BU AG AG Frequencies -- 1638.0996 1694.6619 3438.5788 Red. masses -- 1.0951 1.0307 1.0507 Frc consts -- 1.7314 1.7441 7.3192 IR Inten -- 61.7147 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.04 0.00 0.01 0.03 0.00 -0.04 -0.02 -0.00 2 7 -0.04 -0.04 -0.00 -0.01 -0.03 0.00 0.04 0.02 -0.00 3 1 0.27 0.30 0.29 0.26 0.32 0.28 -0.26 -0.12 0.41 4 1 0.27 0.30 -0.29 0.26 0.32 -0.28 -0.26 -0.12 -0.41 5 1 0.27 0.30 -0.29 -0.26 -0.32 0.28 0.26 0.12 0.41 6 1 0.27 0.30 0.29 -0.26 -0.32 -0.28 0.26 0.12 -0.41 10 11 12 BU BG AU Frequencies -- 3455.3801 3504.1804 3525.3728 Red. masses -- 1.0509 1.0935 1.0902 Frc consts -- 7.3928 7.9109 7.9827 IR Inten -- 1.8396 0.0000 3.2004 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.02 -0.00 0.00 0.00 0.06 0.00 0.00 -0.06 2 7 0.04 0.02 0.00 0.00 0.00 -0.06 -0.00 -0.00 -0.06 3 1 -0.26 -0.12 0.41 -0.29 -0.12 0.39 -0.28 -0.12 0.39 4 1 -0.26 -0.12 -0.41 0.29 0.12 0.39 0.28 0.12 0.39 5 1 -0.26 -0.12 -0.41 -0.29 -0.12 -0.39 0.28 0.12 0.39 6 1 -0.26 -0.12 0.41 0.29 0.12 -0.39 -0.28 -0.12 0.39 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 32.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.975076 73.988609 79.356738 X 0.126038 0.000000 0.992025 Y 0.992025 0.000000 -0.126038 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 6.67541 1.17064 1.09145 Rotational constants (GHZ): 139.09292 24.39215 22.74213 1 imaginary frequencies ignored. Zero-point vibrational energy 137940.7 (Joules/Mol) 32.96861 (Kcal/Mol) Vibrational temperatures: 1352.40 1512.94 1596.13 1761.41 2130.09 (Kelvin) 2356.86 2438.24 4947.35 4971.52 5041.73 5072.23 Zero-point correction= 0.052539 (Hartree/Particle) Thermal correction to Energy= 0.055497 Thermal correction to Enthalpy= 0.056442 Thermal correction to Gibbs Free Energy= 0.030672 Sum of electronic and zero-point Energies= -111.855560 Sum of electronic and thermal Energies= -111.852602 Sum of electronic and thermal Enthalpies= -111.851658 Sum of electronic and thermal Free Energies= -111.877427 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.825 7.359 54.236 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.325 Rotational 0.889 2.981 17.594 Vibrational 33.048 1.397 0.317 Q Log10(Q) Ln(Q) Total Bot 0.779461D-14 -14.108205 -32.485343 Total V=0 0.114277D+11 10.057957 23.159302 Vib (Bot) 0.700018D-24 -24.154891 -55.618692 Vib (V=0) 0.102629D+01 0.011271 0.025953 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712756D+07 6.852941 15.779479 Rotational 0.156223D+04 3.193745 7.353869 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000025352 0.000043910 -0.000284250 2 7 -0.000025352 -0.000043910 0.000284250 3 1 0.000045143 -0.000008234 0.000012593 4 1 -0.000029702 0.000034978 0.000012593 5 1 0.000029702 -0.000034978 -0.000012593 6 1 -0.000045143 0.000008234 -0.000012593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284250 RMS 0.000098825 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000310012 RMS 0.000083735 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.29537 R2 0.00277 0.43219 R3 0.00277 -0.00067 0.43219 R4 0.00277 0.00049 -0.00210 0.43219 R5 0.00277 -0.00210 0.00049 -0.00067 0.43219 A1 0.05119 0.00621 0.00108 0.00038 0.00441 A2 0.05119 0.00108 0.00621 0.00441 0.00038 A3 -0.02077 0.01214 0.01214 -0.00140 -0.00140 A4 0.05119 0.00038 0.00441 0.00621 0.00108 A5 0.05119 0.00441 0.00038 0.00108 0.00621 A6 -0.02077 -0.00140 -0.00140 0.01214 0.01214 D1 -0.01317 -0.00807 -0.00785 -0.00807 -0.00785 D2 0.00000 -0.00792 -0.00770 0.00770 0.00792 D3 0.00000 0.00770 0.00792 -0.00792 -0.00770 D4 0.01317 0.00785 0.00807 0.00785 0.00807 A1 A2 A3 A4 A5 A1 0.19405 A2 -0.01853 0.19405 A3 -0.04472 -0.04472 0.05392 A4 -0.00880 0.03133 -0.00537 0.19405 A5 0.03133 -0.00880 -0.00537 -0.01853 0.19405 A6 -0.00537 -0.00537 0.00338 -0.04472 -0.04472 D1 -0.00633 -0.00835 -0.01370 -0.00633 -0.00835 D2 -0.00430 -0.00632 -0.01377 0.00632 0.00430 D3 0.00632 0.00430 0.01377 -0.00430 -0.00632 D4 0.00835 0.00633 0.01370 0.00835 0.00633 A6 D1 D2 D3 D4 A6 0.05392 D1 -0.01370 0.01998 D2 0.01377 -0.00008 0.01864 D3 -0.01377 -0.00008 -0.01880 0.01864 D4 0.01370 -0.02014 -0.00008 -0.00008 0.01998 ITU= 0 Eigenvalues --- -0.00042 0.06127 0.06333 0.15109 0.17254 Eigenvalues --- 0.17735 0.25224 0.37263 0.43074 0.43372 Eigenvalues --- 0.43546 0.43547 Eigenvalue 1 is -4.17D-04 should be greater than 0.000000 Eigenvector: D1 D3 D2 D4 A2 1 -0.49986 -0.49986 -0.49986 -0.49986 -0.01168 A5 A4 A1 R2 R4 1 -0.01168 0.01168 0.01168 -0.00054 -0.00054 Angle between quadratic step and forces= 26.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026795 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.99D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80148 0.00031 0.00000 0.00126 0.00126 2.80275 R2 1.92499 0.00005 0.00000 0.00011 0.00011 1.92509 R3 1.92499 0.00005 0.00000 0.00011 0.00011 1.92509 R4 1.92499 0.00005 0.00000 0.00011 0.00011 1.92509 R5 1.92499 0.00005 0.00000 0.00011 0.00011 1.92509 A1 1.82001 0.00000 0.00000 -0.00028 -0.00028 1.81973 A2 1.82001 0.00000 0.00000 -0.00028 -0.00028 1.81973 A3 1.80075 0.00001 0.00000 0.00013 0.00013 1.80088 A4 1.82001 0.00000 0.00000 -0.00028 -0.00028 1.81973 A5 1.82001 0.00000 0.00000 -0.00028 -0.00028 1.81973 A6 1.80075 0.00001 0.00000 0.00013 0.00013 1.80088 D1 1.25827 -0.00001 0.00000 0.00005 0.00005 1.25832 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D4 -1.25827 0.00001 0.00000 -0.00005 -0.00005 -1.25832 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000625 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-2.044052D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4825 -DE/DX = 0.0003 ! ! R2 R(1,5) 1.0187 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0187 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0187 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0187 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.2787 -DE/DX = 0.0 ! ! A2 A(2,1,6) 104.2787 -DE/DX = 0.0 ! ! A3 A(5,1,6) 103.1753 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.2787 -DE/DX = 0.0 ! ! A5 A(1,2,4) 104.2787 -DE/DX = 0.0 ! ! A6 A(3,2,4) 103.1753 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 72.0934 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -72.0934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.208039D+02 0.308281D+01 0.343009D+01 aniso 0.428502D+01 0.634974D+00 0.706504D+00 xx 0.193954D+02 0.287410D+01 0.319787D+01 yx 0.109855D+00 0.162788D-01 0.181126D-01 yy 0.195222D+02 0.289290D+01 0.321878D+01 zx 0.411403D+00 0.609636D-01 0.678312D-01 zy 0.712571D+00 0.105592D+00 0.117487D+00 zz 0.234939D+02 0.348144D+01 0.387363D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-311+G(2d,p)\H4N2\ESSELMAN\13-Aug-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\H4N2 hydrazine conformer lone pairs at 180\\0,1\N,0.031433 798,0.0544449352,0.0114301284\N,-0.031433798,-0.0544449352,1.488569871 6\H,0.9385634013,0.0292782546,1.7881746615\H,-0.4439259884,0.827458875 9,1.7881746615\H,0.4439259884,-0.8274588759,-0.2881746615\H,-0.9385634 013,-0.0292782546,-0.2881746615\\Version=ES64L-G16RevC.01\State=1-AG\H F=-111.9080992\RMSD=7.666e-10\RMSF=9.883e-05\ZeroPoint=0.0525388\Therm al=0.0554974\ETot=-111.8526018\HTot=-111.8516576\GTot=-111.877427\Dipo le=0.,0.,0.\DipoleDeriv=-0.2376217,-0.0254613,0.071434,-0.0254613,-0.2 670219,0.1237274,0.0400479,0.0693649,-0.2928613,-0.2376217,-0.0254613, 0.071434,-0.0254613,-0.2670219,0.1237273,0.0400479,0.0693649,-0.292861 3,0.0127918,-0.0325635,-0.0375389,-0.0643954,0.23953,-0.0608118,-0.003 4548,-0.0442487,0.1464307,0.2248299,0.0580248,-0.0338951,0.0898567,0.0 274919,-0.0629156,-0.0365931,-0.0251163,0.1464307,0.2248299,0.0580248, -0.0338951,0.0898567,0.0274919,-0.0629156,-0.0365931,-0.0251163,0.1464 307,0.0127918,-0.0325635,-0.0375389,-0.0643954,0.23953,-0.0608118,-0.0 034548,-0.0442487,0.1464307\Polar=19.3953992,0.1098546,19.5222485,0.41 1403,0.7125709,23.4939272\Quadrupole=1.0245285,-0.6258331,-0.3986954,- 1.4292551,1.6620751,2.8787985\PG=C02H [SGH(N2),X(H4)]\NImag=1\\0.56417 094,-0.13357441,0.40993250,0.06557698,0.11358266,0.37451571,-0.0865471 0,0.02600549,0.00671647,0.56417094,0.02600549,-0.05651855,0.01163326,- 0.13357441,0.40993250,0.00671646,0.01163326,-0.19285804,0.06557698,0.1 1358266,0.37451571,0.00557402,-0.00191292,0.00604618,-0.38828566,-0.00 488682,-0.10406666,0.40060780,0.00407742,0.00002329,0.00146409,-0.0558 6984,-0.03283055,-0.02834922,0.01348999,0.03610804,-0.04343297,-0.0002 2381,-0.02252407,-0.07124949,-0.01704152,-0.06830476,0.10259695,0.0175 3640,0.09563563,0.00047372,0.00113276,-0.00175515,-0.09538592,0.113235 90,0.02748218,-0.02069592,0.03928647,0.01227008,0.11555031,-0.00485759 ,0.00512360,0.00596820,0.16421893,-0.32573029,-0.10429898,-0.00645812, -0.00174246,0.00125804,-0.15108803,0.32116554,0.02152266,-0.03772596,- 0.02252407,0.02086636,-0.07022463,-0.06830476,-0.00504554,0.01125522,0 .00444672,-0.03611150,0.09761976,0.09563563,-0.09538592,0.11323590,0.0 2748218,0.00047372,0.00113276,-0.00175515,0.00019205,-0.00077399,-0.00 132519,-0.00013423,-0.00179311,-0.00056042,0.11555031,0.16421893,-0.32 573029,-0.10429898,-0.00485759,0.00512360,0.00596819,-0.00002208,-0.00 026756,-0.00154054,-0.00179311,0.00145118,0.00099353,-0.15108803,0.321 16554,0.02086636,-0.07022463,-0.06830476,0.02152266,-0.03772596,-0.022 52407,-0.00067156,-0.00191792,0.00070133,-0.00056042,0.00099353,-0.009 95484,-0.03611150,0.09761976,0.09563563,-0.38828566,-0.00488682,-0.104 06666,0.00557402,-0.00191292,0.00604618,0.00260770,-0.00021005,0.00114 063,0.00019205,-0.00002208,-0.00067156,-0.02069592,-0.00645812,-0.0050 4554,0.40060780,-0.05586984,-0.03283055,-0.02834922,0.00407742,0.00002 329,0.00146410,-0.00021005,-0.00129075,0.00001143,-0.00077399,-0.00026 756,-0.00191792,0.03928647,-0.00174246,0.01125522,0.01348999,0.0361080 4,-0.07124949,-0.01704152,-0.06830476,-0.04343297,-0.00022381,-0.02252 407,0.00114063,0.00001143,-0.00995484,-0.00132519,-0.00154054,0.000701 33,0.01227008,0.00125804,0.00444672,0.10259695,0.01753640,0.09563563\\ -0.00002535,-0.00004391,0.00028425,0.00002535,0.00004391,-0.00028425,- 0.00004514,0.00000823,-0.00001259,0.00002970,-0.00003498,-0.00001259,- 0.00002970,0.00003498,0.00001259,0.00004514,-0.00000823,0.00001259\\\@ The archive entry for this job was punched. CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 1 minutes 6.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 05:48:20 2026.