Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395622/Gau-47646.inp" -scrdir="/scratch/webmo-1704971/395622/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 47647. 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=(TS,NoEigenTest,NewEstmFC) freq ---------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=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; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- H2N2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.14124 B2 1.01156 B3 1.76968 A1 178.90433 A2 122.67357 D1 180. Add virtual bond connecting atoms H4 and H3 Dist= 2.85D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1412 estimate D2E/DX2 ! ! R2 R(1,3) 1.0116 estimate D2E/DX2 ! ! R3 R(3,4) 1.51 estimate D2E/DX2 ! ! A1 A(1,3,4) 86.7786 estimate D2E/DX2 ! ! A2 L(2,1,3,4,-1) 181.0957 estimate D2E/DX2 ! ! A3 L(2,1,3,4,-2) 180.0 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= 20 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.141238 3 1 0 0.019343 0.000000 -1.011376 4 1 0 -1.489645 0.000000 -0.955365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.141238 0.000000 3 H 1.011561 2.152701 0.000000 4 H 1.769679 2.571923 1.510027 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.091894 0.376370 0.000000 2 7 0 0.091894 -0.764868 0.000000 3 1 0 0.111237 1.387746 0.000000 4 1 0 -1.397751 1.331735 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 282.3031989 36.0091173 31.9355818 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.9871826348 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 66 RedAO= T EigKep= 2.09D-04 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 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 (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=16745504. Requested convergence on RMS density matrix=1.00D-08 within 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) = -110.554775065 A.U. after 15 cycles NFock= 15 Conv=0.14D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.48034 -14.43317 -1.13627 -0.78385 -0.49563 Alpha occ. eigenvalues -- -0.49217 -0.49074 -0.21460 Alpha virt. eigenvalues -- -0.09349 -0.06915 0.00773 0.04012 0.07588 Alpha virt. eigenvalues -- 0.10073 0.12303 0.15183 0.16098 0.18401 Alpha virt. eigenvalues -- 0.23542 0.32010 0.39658 0.57358 0.66774 Alpha virt. eigenvalues -- 0.71090 0.76663 0.78241 0.78347 0.79556 Alpha virt. eigenvalues -- 0.80311 0.87036 0.91584 0.92967 0.93844 Alpha virt. eigenvalues -- 1.10050 1.15406 1.19144 1.32208 1.47266 Alpha virt. eigenvalues -- 1.50183 1.66914 1.69979 1.92404 1.96703 Alpha virt. eigenvalues -- 2.09998 2.13238 2.55361 2.67985 3.25432 Alpha virt. eigenvalues -- 3.62695 3.64354 3.91723 3.94575 4.28773 Alpha virt. eigenvalues -- 4.39575 4.46751 4.52687 4.57783 4.63718 Alpha virt. eigenvalues -- 4.71950 4.82453 4.87053 5.12611 5.15437 Alpha virt. eigenvalues -- 6.03209 35.16711 35.93301 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.444330 -0.784894 0.364004 -0.279929 2 N -0.784894 7.858241 -0.027648 0.337866 3 H 0.364004 -0.027648 0.271129 -0.023076 4 H -0.279929 0.337866 -0.023076 1.253655 Mulliken charges: 1 1 N 0.256490 2 N -0.383566 3 H 0.415591 4 H -0.288516 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.383566 2 N -0.383566 Electronic spatial extent (au): = 71.1550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4539 Y= 0.7916 Z= 0.0000 Tot= 2.5784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0003 YY= -13.7875 ZZ= -12.7054 XY= 4.0506 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5025 YY= 0.7102 ZZ= 1.7923 XY= 4.0506 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.5381 YYY= -1.5155 ZZZ= 0.0000 XYY= 7.6512 XXY= -5.9801 XXZ= 0.0000 XZZ= 2.1673 YZZ= -1.6179 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.6371 YYYY= -67.9916 ZZZZ= -12.3902 XXXY= 20.3952 XXXZ= -0.0000 YYYX= 21.7362 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -25.4211 XXZZ= -8.9450 YYZZ= -13.2923 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 4.7326 N-N= 3.198718263477D+01 E-N=-3.218095376065D+02 KE= 1.101432848640D+02 Symmetry A' KE= 1.067138026217D+02 Symmetry A" KE= 3.429482242372D+00 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 0.000681687 -0.000000000 0.022327828 2 7 0.000140133 -0.000000000 -0.019673464 3 1 -0.001234643 0.000000000 -0.001949502 4 1 0.000412822 -0.000000000 -0.000704862 ------------------------------------------------------------------- Cartesian Forces: Max 0.022327828 RMS 0.008621937 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019673315 RMS 0.008146118 Search for a saddle point. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 1.40902 R2 -0.00000 0.45712 R3 -0.00000 0.00000 0.05834 A1 -0.00000 0.00000 0.00000 0.16000 A2 0.00000 -0.00000 -0.00000 -0.00000 0.16000 A3 -0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 A3 0.16000 ITU= 0 Eigenvalues --- 0.05834 0.16000 0.16000 0.16000 0.45712 Eigenvalues --- 1.40902 Eigenvectors required to have negative eigenvalues: R3 R2 R1 A1 A2 1 1.00000 -0.00000 0.00000 -0.00000 0.00000 A3 1 0.00000 RFO step: Lambda0=5.834771419D-02 Lambda=-3.14556637D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01443805 RMS(Int)= 0.00006526 Iteration 2 RMS(Cart)= 0.00007305 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.51D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15663 -0.01967 0.00000 -0.01396 -0.01396 2.14267 R2 1.91157 0.00264 0.00000 0.00577 0.00577 1.91734 R3 2.85354 -0.00044 0.00000 0.01955 0.01955 2.87309 A1 1.51457 0.00197 0.00000 0.01227 0.01227 1.52685 A2 3.16072 0.00030 0.00000 0.00188 0.00188 3.16259 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.019673 0.000450 NO RMS Force 0.008146 0.000300 NO Maximum Displacement 0.021215 0.001800 NO RMS Displacement 0.014487 0.001200 NO Predicted change in Energy=-1.376030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.002575 -0.000000 0.007236 2 7 0 0.006861 -0.000000 1.141079 3 1 0 0.020047 -0.000000 -1.007227 4 1 0 -1.499784 0.000000 -0.966591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.133851 0.000000 3 H 1.014613 2.148346 0.000000 4 H 1.790369 2.590802 1.520374 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.092335 0.371442 0.000000 2 7 0 0.092335 -0.762409 0.000000 3 1 0 0.113641 1.385831 0.000000 4 1 0 -1.406332 1.350941 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 280.7447209 36.1226206 32.0046711 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0906081755 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 66 RedAO= T EigKep= 2.02D-04 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395622/Gau-47647.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000890 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') 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=16745504. Requested convergence on RMS density matrix=1.00D-08 within 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) = -110.554986027 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 0.004069757 -0.000000000 0.008338188 2 7 -0.001218764 0.000000000 -0.006864745 3 1 -0.003940814 0.000000000 -0.000415663 4 1 0.001089822 -0.000000000 -0.001057780 ------------------------------------------------------------------- Cartesian Forces: Max 0.008338188 RMS 0.003567303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006869137 RMS 0.003310070 Search for a saddle point. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.15427 R2 0.06197 0.44356 R3 0.07655 -0.00884 0.09865 A1 0.12956 -0.02822 -0.01761 0.10129 A2 -0.07232 0.02131 0.04581 0.04489 0.14863 A3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.16000 ITU= 0 0 Eigenvalues --- 0.01571 0.11585 0.16000 0.18744 0.44418 Eigenvalues --- 1.18322 Eigenvectors required to have negative eigenvalues: A1 R3 A2 R1 R2 1 0.63462 0.55906 -0.50308 -0.14719 0.09980 A3 1 -0.00000 RFO step: Lambda0=1.652949509D-02 Lambda=-1.25261407D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01328774 RMS(Int)= 0.00003157 Iteration 2 RMS(Cart)= 0.00003245 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.88D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14267 -0.00687 0.00000 -0.00200 -0.00200 2.14067 R2 1.91734 0.00142 0.00000 0.00114 0.00114 1.91849 R3 2.87309 -0.00112 0.00000 -0.03767 -0.03767 2.83542 A1 1.52685 0.00296 0.00000 -0.00409 -0.00409 1.52276 A2 3.16259 -0.00256 0.00000 0.00846 0.00846 3.17106 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006869 0.000450 NO RMS Force 0.003310 0.000300 NO Maximum Displacement 0.025154 0.001800 NO RMS Displacement 0.013284 0.001200 NO Predicted change in Energy= 4.475963D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.005027 -0.000000 0.006722 2 7 0 0.007908 0.000000 1.139441 3 1 0 0.013290 -0.000000 -1.008332 4 1 0 -1.486473 0.000000 -0.963334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.132793 0.000000 3 H 1.015219 2.147780 0.000000 4 H 1.770788 2.579697 1.500438 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.090023 0.370492 0.000000 2 7 0 0.090023 -0.762302 0.000000 3 1 0 0.119930 1.385270 0.000000 4 1 0 -1.380250 1.357401 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 290.9090033 36.1617398 32.1636096 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.1438956440 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 66 RedAO= T EigKep= 2.01D-04 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395622/Gau-47647.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.000000 0.000000 0.002762 Ang= 0.32 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') 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=16745504. Requested convergence on RMS density matrix=1.00D-08 within 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) = -110.554957446 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0034 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 0.005617420 -0.000000000 0.002913016 2 7 -0.002055094 0.000000000 -0.002988011 3 1 -0.002445611 0.000000000 0.000924184 4 1 -0.001116714 0.000000000 -0.000849189 ------------------------------------------------------------------- Cartesian Forces: Max 0.005617420 RMS 0.002272957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004326896 RMS 0.002424222 Search for a saddle point. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.06125 R2 0.06152 0.45324 R3 0.00798 -0.01886 0.05831 A1 0.14251 -0.02003 -0.01611 0.10633 A2 -0.10921 0.04439 -0.00473 0.06954 0.18986 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.16000 ITU= 0 0 0 Eigenvalues --- 0.02367 0.06317 0.16000 0.22564 0.45930 Eigenvalues --- 1.09720 Eigenvectors required to have negative eigenvalues: A1 A2 R3 R1 R2 1 0.77010 -0.45138 0.40141 -0.16370 0.12361 A3 1 -0.00000 RFO step: Lambda0=2.460076247D-02 Lambda=-4.97823193D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01920618 RMS(Int)= 0.00012227 Iteration 2 RMS(Cart)= 0.00010285 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.25D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14067 -0.00301 0.00000 0.00010 0.00010 2.14077 R2 1.91849 -0.00014 0.00000 -0.00306 -0.00306 1.91543 R3 2.83542 0.00109 0.00000 -0.02346 -0.02346 2.81195 A1 1.52276 0.00250 0.00000 -0.01629 -0.01629 1.50646 A2 3.17106 -0.00433 0.00000 -0.00408 -0.00408 3.16697 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004327 0.000450 NO RMS Force 0.002424 0.000300 NO Maximum Displacement 0.030145 0.001800 NO RMS Displacement 0.019178 0.001200 NO Predicted change in Energy= 7.844728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.007700 -0.000000 0.000812 2 7 0 -0.002175 0.000000 1.133644 3 1 0 0.013083 -0.000000 -1.012577 4 1 0 -1.473510 0.000000 -0.947382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.132846 0.000000 3 H 1.013601 2.146275 0.000000 4 H 1.745757 2.548626 1.488021 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.089715 0.372582 -0.000000 2 7 0 0.089715 -0.760264 -0.000000 3 1 0 0.115440 1.385857 -0.000000 4 1 0 -1.371453 1.327913 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 292.7656814 36.4494811 32.4139298 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2003116265 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 66 RedAO= T EigKep= 2.01D-04 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395622/Gau-47647.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001710 Ang= -0.20 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') 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=16745504. Requested convergence on RMS density matrix=1.00D-08 within 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) = -110.554873623 A.U. after 13 cycles NFock= 13 Conv=0.47D-09 -V/T= 2.0033 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 0.003256243 -0.000000000 0.000965661 2 7 -0.000552822 0.000000000 -0.000193301 3 1 -0.000229772 0.000000000 0.000551435 4 1 -0.002473649 0.000000000 -0.001323795 ------------------------------------------------------------------- Cartesian Forces: Max 0.003256243 RMS 0.001294438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004024447 RMS 0.001998711 Search for a saddle point. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.07313 R2 0.06251 0.45323 R3 0.02886 -0.01676 0.06553 A1 0.14980 -0.01930 -0.01835 0.10306 A2 -0.09502 0.04520 0.03384 0.08498 0.20057 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.16000 ITU= 0 0 0 0 Eigenvalues --- -0.00470 0.08510 0.16000 0.24820 0.45872 Eigenvalues --- 1.10819 Eigenvectors required to have negative eigenvalues: A1 R3 A2 R1 R2 1 0.69821 0.50217 -0.47084 -0.15872 0.11595 A3 1 -0.00000 RFO step: Lambda0=2.898037472D-03 Lambda=-6.77089392D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.14744643 RMS(Int)= 0.00715991 Iteration 2 RMS(Cart)= 0.00688330 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.06D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14077 -0.00020 0.00000 0.04783 0.04783 2.18859 R2 1.91543 0.00072 0.00000 -0.03477 -0.03477 1.88066 R3 2.81195 0.00241 0.00000 -0.15090 -0.15090 2.66106 A1 1.50646 0.00402 0.00000 -0.20790 -0.20790 1.29856 A2 3.16697 -0.00118 0.00000 0.14321 0.14321 3.31019 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004024 0.000450 NO RMS Force 0.001999 0.000300 NO Maximum Displacement 0.214594 0.001800 NO RMS Displacement 0.152595 0.001200 NO Predicted change in Energy= 1.193729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.093908 -0.000000 -0.053730 2 7 0 -0.042737 0.000000 1.103294 3 1 0 0.029576 -0.000000 -1.041243 4 1 0 -1.363233 0.000000 -0.833824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.158155 0.000000 3 H 0.995204 2.145756 0.000000 4 H 1.489877 2.344383 1.408170 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.066664 0.393161 0.000000 2 7 0 0.066664 -0.764994 -0.000000 3 1 0 0.233658 1.374254 0.000000 4 1 0 -1.166956 1.228575 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 370.1797553 36.8360633 33.5022972 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2793077594 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 66 RedAO= T EigKep= 2.33D-04 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395622/Gau-47647.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999854 -0.000000 -0.000000 0.017061 Ang= 1.96 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') 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=16745504. Requested convergence on RMS density matrix=1.00D-08 within 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) = -110.558604359 A.U. after 15 cycles NFock= 15 Conv=0.14D-08 -V/T= 2.0034 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 -0.048033250 0.000000000 -0.011469708 2 7 0.013307483 -0.000000000 -0.008000097 3 1 0.049629669 -0.000000000 0.002251979 4 1 -0.014903902 0.000000000 0.017217826 ------------------------------------------------------------------- Cartesian Forces: Max 0.049629669 RMS 0.021730534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039476065 RMS 0.022469342 Search for a saddle point. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.07522 R2 0.06000 0.43977 R3 0.01531 -0.02060 0.12349 A1 0.13357 -0.06623 0.00319 -0.03992 A2 -0.08414 0.07869 0.02084 0.18846 0.12592 A3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 A3 0.16000 ITU= 0 0 0 0 0 Eigenvalues --- -0.20070 0.11943 0.16000 0.24853 0.45857 Eigenvalues --- 1.09866 Eigenvectors required to have negative eigenvalues: A1 A2 R2 R1 R3 1 -0.81158 0.54389 -0.16424 0.12907 -0.04351 A3 1 0.00000 RFO step: Lambda0=1.134262103D-02 Lambda=-3.22195907D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13851207 RMS(Int)= 0.00613901 Iteration 2 RMS(Cart)= 0.00571283 RMS(Int)= 0.00002130 Iteration 3 RMS(Cart)= 0.00003137 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18859 -0.00740 0.00000 -0.04324 -0.04324 2.14535 R2 1.88066 -0.01501 0.00000 0.02956 0.02956 1.91022 R3 2.66106 0.01728 0.00000 0.16289 0.16289 2.82394 A1 1.29856 -0.03948 0.00000 0.18217 0.18217 1.48073 A2 3.31019 0.02987 0.00000 -0.12120 -0.12120 3.18899 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.039476 0.000450 NO RMS Force 0.022469 0.000300 NO Maximum Displacement 0.203030 0.001800 NO RMS Displacement 0.140998 0.001200 NO Predicted change in Energy= 4.325595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.016255 -0.000000 -0.004747 2 7 0 -0.005004 0.000000 1.130468 3 1 0 0.021629 -0.000000 -1.014883 4 1 0 -1.470672 0.000000 -0.936340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.135271 0.000000 3 H 1.010846 2.145516 0.000000 4 H 1.727193 2.533748 1.494366 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.087326 0.374451 -0.000000 2 7 0 0.087326 -0.760819 0.000000 3 1 0 0.135218 1.384162 -0.000000 4 1 0 -1.357787 1.320413 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 295.8489030 36.4901423 32.4835999 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.1918218176 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 66 RedAO= T EigKep= 2.04D-04 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395622/Gau-47647.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999886 -0.000000 -0.000000 -0.015095 Ang= -1.73 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') 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=16745504. Requested convergence on RMS density matrix=1.00D-08 within 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) = -110.554894183 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0034 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 -0.003902207 0.000000000 -0.000592825 2 7 0.001568328 -0.000000000 -0.001672806 3 1 0.005437749 -0.000000000 0.001670175 4 1 -0.003103870 0.000000000 0.000595455 ------------------------------------------------------------------- Cartesian Forces: Max 0.005437749 RMS 0.002294627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003399607 RMS 0.002248179 Search for a saddle point. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.04295 R2 0.04005 0.42583 R3 0.04191 0.01322 0.05834 A1 0.13799 -0.07158 0.01524 -0.04814 A2 -0.05121 0.10563 -0.02715 0.19708 0.08537 A3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 A3 0.16000 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.23118 0.05694 0.16000 0.21858 0.45586 Eigenvalues --- 1.06414 Eigenvectors required to have negative eigenvalues: A1 A2 R2 R1 R3 1 -0.78358 0.57554 -0.18643 0.11097 0.08765 A3 1 0.00000 RFO step: Lambda0=5.021088257D-05 Lambda=-1.99504377D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02867353 RMS(Int)= 0.00023945 Iteration 2 RMS(Cart)= 0.00040744 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.83D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14535 -0.00166 0.00000 -0.00680 -0.00680 2.13855 R2 1.91022 -0.00218 0.00000 -0.00199 -0.00199 1.90824 R3 2.82394 0.00313 0.00000 0.05240 0.05240 2.87635 A1 1.48073 -0.00122 0.00000 0.02391 0.02391 1.50464 A2 3.18899 0.00340 0.00000 -0.00036 -0.00036 3.18863 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003400 0.000450 NO RMS Force 0.002248 0.000300 NO Maximum Displacement 0.045935 0.001800 NO RMS Displacement 0.028964 0.001200 NO Predicted change in Energy=-7.495661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.008127 -0.000000 0.003150 2 7 0 0.006469 0.000000 1.134729 3 1 0 0.026336 -0.000000 -1.006056 4 1 0 -1.494980 0.000000 -0.957326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.131673 0.000000 3 H 1.009795 2.140877 0.000000 4 H 1.770098 2.575082 1.522097 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.089179 0.370841 -0.000000 2 7 0 0.089179 -0.760832 -0.000000 3 1 0 0.136657 1.379519 0.000000 4 1 0 -1.385161 1.350416 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 287.0986854 36.3407100 32.2575735 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.1900897844 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 66 RedAO= T EigKep= 2.01D-04 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395622/Gau-47647.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000206 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') 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=16745504. Requested convergence on RMS density matrix=1.00D-08 within 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) = -110.554952135 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0034 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 -0.001739110 0.000000000 -0.001001707 2 7 0.000380459 -0.000000000 0.001266954 3 1 0.001710039 -0.000000000 -0.000902054 4 1 -0.000351387 0.000000000 0.000636807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739110 RMS 0.000914912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001797263 RMS 0.000973615 Search for a saddle point. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.05039 R2 0.03778 0.42147 R3 0.02426 0.00816 0.04053 A1 0.12550 -0.07438 0.03359 -0.01702 A2 -0.04256 0.11926 -0.03693 0.18938 0.06590 A3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.16000 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.21985 0.04789 0.16000 0.20802 0.45789 Eigenvalues --- 1.06732 Eigenvectors required to have negative eigenvalues: A1 A2 R2 R3 R1 1 -0.73601 0.61163 -0.20703 0.17923 0.09595 A3 1 0.00000 RFO step: Lambda0=1.680925802D-05 Lambda=-4.29776486D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00300370 RMS(Int)= 0.00001003 Iteration 2 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.19D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13855 0.00127 0.00000 0.00033 0.00033 2.13888 R2 1.90824 0.00031 0.00000 0.00362 0.00362 1.91185 R3 2.87635 0.00037 0.00000 -0.00206 -0.00206 2.87428 A1 1.50464 -0.00180 0.00000 0.00413 0.00413 1.50877 A2 3.18863 0.00078 0.00000 -0.00755 -0.00755 3.18108 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001797 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.005302 0.001800 NO RMS Displacement 0.003002 0.001200 NO Predicted change in Energy= 6.256389D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.005322 0.000000 0.004031 2 7 0 0.005704 -0.000000 1.135825 3 1 0 0.024764 -0.000000 -1.007229 4 1 0 -1.495448 0.000000 -0.958130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.131847 0.000000 3 H 1.011708 2.143139 0.000000 4 H 1.773761 2.576451 1.521004 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.090047 0.370961 0.000000 2 7 0 0.090047 -0.760886 -0.000000 3 1 0 0.129982 1.381881 0.000000 4 1 0 -1.390635 1.347593 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.3296952 36.3215339 32.2200298 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.1729625930 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 66 RedAO= T EigKep= 2.01D-04 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395622/Gau-47647.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001076 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=16745504. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -110.554945412 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0034 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 -0.000161806 -0.000000000 -0.000053500 2 7 0.000038997 -0.000000000 0.000155729 3 1 0.000187262 0.000000000 -0.000157282 4 1 -0.000064452 -0.000000000 0.000055053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187262 RMS 0.000100749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156240 RMS 0.000107280 Search for a saddle point. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.05421 R2 0.03522 0.41755 R3 0.02678 0.00831 0.04383 A1 0.11669 -0.07756 0.02456 0.00490 A2 -0.02844 0.12955 -0.03386 0.18194 0.07700 A3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A3 A3 0.16000 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.19527 0.04852 0.16000 0.21396 0.46127 Eigenvalues --- 1.06899 Eigenvectors required to have negative eigenvalues: A1 A2 R2 R3 R1 1 0.72491 -0.62303 0.23052 -0.16118 -0.08492 A3 1 0.00000 RFO step: Lambda0=1.280093736D-07 Lambda=-1.04300490D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047159 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.64D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13888 0.00016 0.00000 0.00005 0.00005 2.13893 R2 1.91185 0.00011 0.00000 0.00055 0.00055 1.91240 R3 2.87428 0.00007 0.00000 0.00056 0.00056 2.87484 A1 1.50877 -0.00015 0.00000 0.00046 0.00046 1.50923 A2 3.18108 0.00008 0.00000 -0.00071 -0.00071 3.18036 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000472 0.001200 YES Predicted change in Energy= 1.185448D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1318 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0117 -DE/DX = 0.0001 ! ! R3 R(3,4) 1.521 -DE/DX = 0.0001 ! ! A1 A(1,3,4) 86.446 -DE/DX = -0.0002 ! ! A2 L(2,1,3,4,-1) 182.2623 -DE/DX = 0.0001 ! ! A3 L(2,1,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.005322 0.000000 0.004031 2 7 0 0.005704 -0.000000 1.135825 3 1 0 0.024764 0.000000 -1.007229 4 1 0 -1.495448 -0.000000 -0.958130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.131847 0.000000 3 H 1.011708 2.143139 0.000000 4 H 1.773761 2.576451 1.521004 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.090047 0.370961 0.000000 2 7 0 0.090047 -0.760886 -0.000000 3 1 0 0.129982 1.381881 0.000000 4 1 0 -1.390635 1.347593 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.3296952 36.3215339 32.2200298 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.48108 -14.43272 -1.14341 -0.78469 -0.49988 Alpha occ. eigenvalues -- -0.49672 -0.49131 -0.21300 Alpha virt. eigenvalues -- -0.09138 -0.06821 0.00877 0.03952 0.07527 Alpha virt. eigenvalues -- 0.10038 0.12268 0.15188 0.16123 0.18449 Alpha virt. eigenvalues -- 0.23541 0.32270 0.39734 0.57406 0.66550 Alpha virt. eigenvalues -- 0.70877 0.76610 0.78049 0.79046 0.79678 Alpha virt. eigenvalues -- 0.80053 0.87619 0.91206 0.92990 0.94157 Alpha virt. eigenvalues -- 1.09993 1.15601 1.19310 1.32833 1.47410 Alpha virt. eigenvalues -- 1.50556 1.67151 1.69868 1.92803 1.96774 Alpha virt. eigenvalues -- 2.10119 2.13338 2.54952 2.67689 3.25960 Alpha virt. eigenvalues -- 3.62783 3.64669 3.92359 3.95198 4.28679 Alpha virt. eigenvalues -- 4.39488 4.44849 4.51487 4.57349 4.63203 Alpha virt. eigenvalues -- 4.72063 4.81994 4.86954 5.14298 5.17154 Alpha virt. eigenvalues -- 6.06401 35.16227 35.96924 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.595178 -0.961310 0.385213 -0.292351 2 N -0.961310 8.041412 -0.045471 0.368306 3 H 0.385213 -0.045471 0.273007 -0.035575 4 H -0.292351 0.368306 -0.035575 1.252777 Mulliken charges: 1 1 N 0.273270 2 N -0.402937 3 H 0.422825 4 H -0.293158 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.402937 2 N -0.402937 Electronic spatial extent (au): = 71.0469 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5501 Y= 0.7232 Z= -0.0000 Tot= 2.6507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0198 YY= -13.9422 ZZ= -12.6961 XY= 4.2102 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4671 YY= 0.6105 ZZ= 1.8566 XY= 4.2102 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7149 YYY= -1.9747 ZZZ= 0.0000 XYY= 7.9483 XXY= -6.1397 XXZ= 0.0000 XZZ= 2.2174 YZZ= -1.6858 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.6672 YYYY= -69.0162 ZZZZ= -12.4094 XXXY= 20.6948 XXXZ= -0.0000 YYYX= 22.3644 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -25.6662 XXZZ= -8.9560 YYZZ= -13.4013 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 4.8145 N-N= 3.217296259299D+01 E-N=-3.221836335433D+02 KE= 1.101821893918D+02 Symmetry A' KE= 1.067410164104D+02 Symmetry A" KE= 3.441172981375D+00 B after Tr= 0.002437 -0.000000 0.001646 Rot= 0.999998 0.000000 0.001907 0.000000 Ang= 0.22 deg. Final structure in terms of initial Z-matrix: N N,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 Variables: B1=1.13184713 B2=1.01170798 B3=1.77376102 A1=177.73774392 A2=123.40813874 D1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\FTS\RB3LYP\6-311+G(2d,p)\H2N2\ESSELMAN\13-Aug-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq\\H2N2 \\0,1\N,-0.0053220171,0.,0.0040312123\N,0.0057042522,0.,1.1358246291\H ,0.0247635906,0.,-1.0072293387\H,-1.4954478265,0.,-0.9581295018\\Versi on=ES64L-G16RevC.01\State=1-A'\HF=-110.5549454\RMSD=1.715e-09\RMSF=1.0 07e-04\Dipole=1.000472,0.,-0.2942735\Quadrupole=-1.8949966,1.3803224,0 .5146743,0.,-3.1072766,0.\PG=CS [SG(H2N2)]\\@ The archive entry for this job was punched. THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 4 minutes 44.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 05:42:52 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 ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395622/Gau-47647.chk" ---- H2N2 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,-0.0053220171,0.,0.0040312123 N,0,0.0057042522,0.,1.1358246291 H,0,0.0247635906,0.,-1.0072293387 H,0,-1.4954478265,0.,-0.9581295018 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1318 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0117 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.521 calculate D2E/DX2 analytically ! ! A1 A(1,3,4) 86.446 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,4,-1) 182.2623 calculate D2E/DX2 analytically ! ! A3 L(2,1,3,4,-2) 180.0 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.005322 0.000000 0.004031 2 7 0 0.005704 -0.000000 1.135825 3 1 0 0.024764 0.000000 -1.007229 4 1 0 -1.495448 -0.000000 -0.958130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.131847 0.000000 3 H 1.011708 2.143139 0.000000 4 H 1.773761 2.576451 1.521004 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.090047 0.370961 -0.000000 2 7 0 0.090047 -0.760886 -0.000000 3 1 0 0.129982 1.381881 0.000000 4 1 0 -1.390635 1.347593 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.3296952 36.3215339 32.2200298 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.1729625930 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 66 RedAO= T EigKep= 2.01D-04 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395622/Gau-47647.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 (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=16745504. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -110.554945412 A.U. after 1 cycles NFock= 1 Conv=0.76D-09 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 66 NOA= 8 NOB= 8 NVA= 58 NVB= 58 **** Warning!!: The largest alpha MO coefficient is 0.35375090D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=16693204. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 3.09D-15 6.67D-09 XBig12= 7.81D+01 7.64D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.09D-15 6.67D-09 XBig12= 1.99D+01 2.41D+00. 12 vectors produced by pass 2 Test12= 3.09D-15 6.67D-09 XBig12= 1.57D-01 1.30D-01. 12 vectors produced by pass 3 Test12= 3.09D-15 6.67D-09 XBig12= 4.00D-04 6.24D-03. 12 vectors produced by pass 4 Test12= 3.09D-15 6.67D-09 XBig12= 1.12D-06 2.42D-04. 8 vectors produced by pass 5 Test12= 3.09D-15 6.67D-09 XBig12= 1.35D-09 8.26D-06. 3 vectors produced by pass 6 Test12= 3.09D-15 6.67D-09 XBig12= 1.40D-12 2.83D-07. 1 vectors produced by pass 7 Test12= 3.09D-15 6.67D-09 XBig12= 1.27D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 72 with 12 vectors. Isotropic polarizability for W= 0.000000 27.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.48108 -14.43272 -1.14341 -0.78469 -0.49988 Alpha occ. eigenvalues -- -0.49672 -0.49131 -0.21300 Alpha virt. eigenvalues -- -0.09138 -0.06821 0.00877 0.03952 0.07527 Alpha virt. eigenvalues -- 0.10038 0.12268 0.15188 0.16123 0.18449 Alpha virt. eigenvalues -- 0.23541 0.32270 0.39734 0.57406 0.66550 Alpha virt. eigenvalues -- 0.70877 0.76610 0.78049 0.79046 0.79678 Alpha virt. eigenvalues -- 0.80053 0.87619 0.91206 0.92990 0.94157 Alpha virt. eigenvalues -- 1.09993 1.15601 1.19310 1.32833 1.47410 Alpha virt. eigenvalues -- 1.50556 1.67151 1.69868 1.92803 1.96774 Alpha virt. eigenvalues -- 2.10119 2.13338 2.54952 2.67689 3.25960 Alpha virt. eigenvalues -- 3.62783 3.64669 3.92359 3.95198 4.28679 Alpha virt. eigenvalues -- 4.39488 4.44849 4.51487 4.57349 4.63203 Alpha virt. eigenvalues -- 4.72063 4.81994 4.86954 5.14298 5.17154 Alpha virt. eigenvalues -- 6.06401 35.16227 35.96924 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.595178 -0.961310 0.385213 -0.292351 2 N -0.961310 8.041412 -0.045471 0.368306 3 H 0.385213 -0.045471 0.273007 -0.035575 4 H -0.292351 0.368306 -0.035575 1.252777 Mulliken charges: 1 1 N 0.273270 2 N -0.402937 3 H 0.422825 4 H -0.293157 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.402937 2 N -0.402937 APT charges: 1 1 N 0.604582 2 N -0.399689 3 H 0.323649 4 H -0.528542 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.399689 2 N -0.399689 Electronic spatial extent (au): = 71.0469 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5501 Y= 0.7232 Z= -0.0000 Tot= 2.6507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0198 YY= -13.9422 ZZ= -12.6961 XY= 4.2102 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4671 YY= 0.6105 ZZ= 1.8566 XY= 4.2102 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7149 YYY= -1.9747 ZZZ= 0.0000 XYY= 7.9483 XXY= -6.1397 XXZ= -0.0000 XZZ= 2.2174 YZZ= -1.6858 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.6672 YYYY= -69.0162 ZZZZ= -12.4094 XXXY= 20.6948 XXXZ= 0.0000 YYYX= 22.3644 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -25.6662 XXZZ= -8.9560 YYZZ= -13.4013 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 4.8145 N-N= 3.217296259299D+01 E-N=-3.221836338218D+02 KE= 1.101821894826D+02 Symmetry A' KE= 1.067410164945D+02 Symmetry A" KE= 3.441172988111D+00 Exact polarizability: 30.513 -17.971 40.259 0.000 0.000 12.167 Approx polarizability: 60.705 -49.221 91.489 -0.000 0.000 15.569 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 ----1901.0840 -34.9861 -19.5983 -12.5325 -0.0010 -0.0010 Low frequencies --- 0.0005 691.3618 728.5459 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.5351653 19.2129272 6.3786539 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -1901.0840 691.3550 728.5459 Red. masses -- 1.1707 1.3111 1.3447 Frc consts -- 2.4928 0.3692 0.4205 IR Inten -- 511.4599 113.2917 288.6562 Atom AN X Y Z X Y Z X Y Z 1 7 -0.10 0.04 -0.00 0.00 0.00 -0.14 -0.11 -0.04 -0.00 2 7 0.03 -0.01 0.00 -0.00 0.00 0.07 0.10 -0.02 0.00 3 1 0.92 -0.15 0.00 -0.00 0.00 0.99 0.16 -0.06 0.00 4 1 0.05 -0.35 0.00 0.00 -0.00 0.03 0.01 0.97 0.00 4 5 6 A' A' A' Frequencies -- 1196.8537 2007.7544 3597.6457 Red. masses -- 1.1168 6.7897 1.1064 Frc consts -- 0.9426 16.1257 8.4376 IR Inten -- 542.6501 414.4112 165.0870 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 0.02 0.00 -0.03 -0.44 0.00 -0.02 -0.08 0.00 2 7 0.03 -0.02 -0.00 0.00 0.50 -0.00 0.00 0.02 -0.00 3 1 -0.25 0.04 -0.00 0.09 -0.67 -0.00 0.17 0.98 -0.00 4 1 0.95 -0.13 -0.00 0.25 -0.20 -0.00 0.01 -0.04 -0.00 ------------------- - 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 Molecular mass: 30.02180 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.325108 49.687913 56.013021 X -0.174498 0.984658 0.000000 Y 0.984658 0.174498 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 13.69367 1.74316 1.54632 Rotational constants (GHZ): 285.32970 36.32153 32.22003 1 imaginary frequencies ignored. Zero-point vibrational energy 49179.4 (Joules/Mol) 11.75416 (Kcal/Mol) Vibrational temperatures: 994.71 1048.22 1722.01 2888.71 5176.21 (Kelvin) Zero-point correction= 0.018731 (Hartree/Particle) Thermal correction to Energy= 0.021799 Thermal correction to Enthalpy= 0.022744 Thermal correction to Gibbs Free Energy= -0.003047 Sum of electronic and zero-point Energies= -110.536214 Sum of electronic and thermal Energies= -110.533146 Sum of electronic and thermal Enthalpies= -110.532202 Sum of electronic and thermal Free Energies= -110.557993 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.679 7.802 54.281 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.131 Rotational 0.889 2.981 17.516 Vibrational 11.902 1.840 0.634 Q Log10(Q) Ln(Q) Total Bot 0.252121D+02 1.401610 3.227326 Total V=0 0.104105D+11 10.017470 23.066076 Vib (Bot) 0.259628D-08 -8.585649 -19.769186 Vib (V=0) 0.107204D+01 0.030211 0.069564 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.646560D+07 6.810609 15.682007 Rotational 0.150193D+04 3.176649 7.314506 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000161805 -0.000000000 -0.000053514 2 7 0.000038992 -0.000000000 0.000155741 3 1 0.000187263 0.000000000 -0.000157282 4 1 -0.000064450 -0.000000000 0.000055055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187263 RMS 0.000100751 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000156252 RMS 0.000107283 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 1.13436 R2 0.04815 0.40472 R3 0.02893 0.00272 0.04580 A1 0.12651 -0.05658 0.01859 0.02538 A2 -0.01426 0.14049 -0.04090 0.20480 0.09704 A3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.03686 ITU= 0 Eigenvalues --- -0.19354 0.03686 0.04896 0.24183 0.45804 Eigenvalues --- 1.15202 Eigenvectors required to have negative eigenvalues: A1 A2 R2 R3 R1 1 0.71470 -0.63841 0.22464 -0.15752 -0.07966 A3 1 0.00000 Angle between quadratic step and forces= 94.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047073 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.85D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13888 0.00016 0.00000 0.00004 0.00004 2.13892 R2 1.91185 0.00011 0.00000 0.00056 0.00056 1.91242 R3 2.87428 0.00007 0.00000 0.00056 0.00056 2.87484 A1 1.50877 -0.00015 0.00000 0.00045 0.00045 1.50922 A2 3.18108 0.00008 0.00000 -0.00071 -0.00071 3.18036 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy= 1.070327D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1318 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0117 -DE/DX = 0.0001 ! ! R3 R(3,4) 1.521 -DE/DX = 0.0001 ! ! A1 A(1,3,4) 86.446 -DE/DX = -0.0002 ! ! A2 L(2,1,3,4,-1) 182.2623 -DE/DX = 0.0001 ! ! A3 L(2,1,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.104285D+01 0.265067D+01 0.884167D+01 x 0.100047D+01 0.254295D+01 0.848235D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.294274D+00 -0.747969D+00 -0.249496D+01 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 0.276462D+02 0.409674D+01 0.455824D+01 aniso 0.397402D+02 0.588888D+01 0.655227D+01 xx 0.308638D+02 0.457355D+01 0.508876D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.121666D+02 0.180290D+01 0.200600D+01 zx 0.180628D+02 0.267663D+01 0.297815D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.399081D+02 0.591377D+01 0.657996D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.00447036 -0.00000000 -0.01179807 7 2.06221188 -0.00000000 -0.59533225 1 -1.81283082 0.00000000 0.58199541 1 -2.53446255 0.00000000 -2.20022317 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.104285D+01 0.265067D+01 0.884167D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.104285D+01 0.265067D+01 0.884167D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.276462D+02 0.409674D+01 0.455824D+01 aniso 0.397402D+02 0.588888D+01 0.655227D+01 xx 0.489676D+02 0.725625D+01 0.807367D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.121666D+02 0.180290D+01 0.200600D+01 zx 0.127378D+02 0.188755D+01 0.210018D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.218043D+02 0.323106D+01 0.359504D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\Freq\RB3LYP\6-311+G(2d,p)\H2N2\ESSELMAN\13-Aug-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\H2N2\\0,1\N,-0.0053220171,0.,0.0040312123\N,0.0057042522,0 .,1.1358246291\H,0.0247635906,0.,-1.0072293387\H,-1.4954478265,0.,-0.9 581295018\\Version=ES64L-G16RevC.01\State=1-A'\HF=-110.5549454\RMSD=7. 568e-10\RMSF=1.008e-04\ZeroPoint=0.0187314\Thermal=0.0217994\ETot=-110 .533146\HTot=-110.5322018\GTot=-110.5579926\Dipole=1.0004719,0.,-0.294 2736\DipoleDeriv=0.2513932,0.,0.8745468,0.,0.0049513,0.,1.8357012,0.,1 .5574016,-0.0173888,0.,-0.1640977,0.,-0.0670449,0.,-1.4223583,0.,-1.11 46333,0.297568,0.,-0.4335324,0.,0.4096089,0.,-0.1669132,0.,0.2637709,- 0.5315723,0.,-0.2769167,0.,-0.3475153,0.,-0.2464297,0.,-0.7065392\Pola r=30.8638311,0.,12.166593,18.062777,0.,39.908096\Quadrupole=-1.8949965 ,1.3803222,0.5146743,0.,-3.1072763,0.\PG=CS [SG(H2N2)]\NImag=1\\-0.101 12815,0.,0.05192853,-0.25199250,0.,1.43322294,0.00397268,0.,0.06272901 ,0.02111117,0.,-0.02447625,0.,0.,0.01150578,0.06773662,0.,-1.08472012, 0.00419895,0.,1.13438336,0.14486605,0.,0.16172650,-0.04282936,0.,-0.04 142549,-0.08582973,0.,-0.02667655,0.,0.,0.01261642,0.,0.,0.01362517,0. 11689150,0.,-0.41197892,-0.03259720,0.,-0.00694025,-0.08220907,0.,0.44 235126,-0.04771058,0.,0.02753700,0.01774551,0.,-0.03051008,-0.01620696 ,0.,-0.00208523,0.04617203,0.,-0.00077573,0.,0.,0.00035405,0.,0.,0.000 43496,0.,0.,-0.00001328,0.06736439,0.,0.06347610,-0.03433076,0.,-0.042 72299,-0.03809194,0.,-0.02343209,0.00505831,0.,0.00267898\\0.00016180, 0.,0.00005351,-0.00003899,0.,-0.00015574,-0.00018726,0.,0.00015728,0.0 0006445,0.,-0.00005506\\\@ The archive entry for this job was punched. Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 1 minutes 32.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 05:42:59 2026.