Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385425/Gau-2526.inp" -scrdir="/scratch/webmo-1704971/385425/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2527. 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 5-Jun-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; ------------------ CH2N2 diazomethane ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. N 1.39196 0.61062 0. N 2.4634 1.08064 0. H -0.53915 0.32459 0.88998 H -0.53915 0.32459 -0.88998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,4) 1.09 estimate D2E/DX2 ! ! R3 R(1,5) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.17 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A4 L(1,2,3,4,-1) 180.0 estimate D2E/DX2 ! ! A5 L(1,2,3,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,4) -120.0 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 1.391956 0.610622 0.000000 3 7 0 2.463395 1.080640 0.000000 4 1 0 -0.539145 0.324586 0.889981 5 1 0 -0.539145 0.324586 -0.889981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.520000 0.000000 3 N 2.690000 1.170000 0.000000 4 H 1.090000 2.145468 3.221635 0.000000 5 H 1.090000 2.145468 3.221635 1.779963 0.000000 Stoichiometry CH2N2 Framework group CS[SG(CN2),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046712 1.306515 0.000000 2 7 0 -0.046712 -0.213485 -0.000000 3 7 0 -0.046712 -1.383485 -0.000000 4 1 0 0.467119 1.669848 0.889981 5 1 0 0.467119 1.669848 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 247.6025035 9.3955293 9.1985307 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.9221581693 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 93 RedAO= T EigKep= 6.48D-05 NBF= 63 30 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 63 30 ExpMin= 4.38D-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') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=24325142. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -148.753771496 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0071 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.48560 -14.43550 -10.22778 -1.11185 -0.79094 Alpha occ. eigenvalues -- -0.57328 -0.49691 -0.48173 -0.47174 -0.40846 Alpha occ. eigenvalues -- -0.24082 Alpha virt. eigenvalues -- -0.08344 -0.05711 -0.00240 0.04015 0.04858 Alpha virt. eigenvalues -- 0.05894 0.07460 0.11243 0.11567 0.12294 Alpha virt. eigenvalues -- 0.16401 0.16595 0.19677 0.19836 0.20317 Alpha virt. eigenvalues -- 0.24241 0.29724 0.40034 0.43214 0.49869 Alpha virt. eigenvalues -- 0.54783 0.57271 0.60152 0.68381 0.69764 Alpha virt. eigenvalues -- 0.73163 0.73373 0.73956 0.78027 0.79449 Alpha virt. eigenvalues -- 0.85369 0.86098 0.86725 0.90531 0.91934 Alpha virt. eigenvalues -- 1.01678 1.17606 1.20020 1.22180 1.23631 Alpha virt. eigenvalues -- 1.26420 1.27975 1.30087 1.54401 1.70117 Alpha virt. eigenvalues -- 1.70324 1.85133 1.92376 2.04486 2.10413 Alpha virt. eigenvalues -- 2.14960 2.19854 2.30930 2.59760 2.74095 Alpha virt. eigenvalues -- 2.93599 3.12024 3.30290 3.33759 3.44801 Alpha virt. eigenvalues -- 3.49330 3.66140 3.66231 3.86123 3.93517 Alpha virt. eigenvalues -- 3.93737 4.17398 4.42502 4.60230 4.60725 Alpha virt. eigenvalues -- 4.66038 4.70046 4.73037 4.73833 4.78076 Alpha virt. eigenvalues -- 4.87145 5.13819 5.17041 5.99101 23.89332 Alpha virt. eigenvalues -- 35.24578 35.72752 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.403313 0.355154 -0.172062 0.398631 0.398631 2 N 0.355154 6.143630 0.257613 -0.019638 -0.019638 3 N -0.172062 0.257613 7.093954 -0.001753 -0.001753 4 H 0.398631 -0.019638 -0.001753 0.528934 -0.044567 5 H 0.398631 -0.019638 -0.001753 -0.044567 0.528934 Mulliken charges: 1 1 C -0.383667 2 N 0.282879 3 N -0.175999 4 H 0.138393 5 H 0.138393 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.106880 2 N 0.282879 3 N -0.175999 Electronic spatial extent (au): = 154.3937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1924 Y= 0.3931 Z= -0.0000 Tot= 1.2555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5722 YY= -19.6238 ZZ= -16.6871 XY= 2.3085 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9445 YY= -0.9961 ZZ= 1.9406 XY= 2.3085 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6875 YYY= 0.1611 ZZZ= 0.0000 XYY= 4.9172 XXY= -3.1537 XXZ= 0.0000 XZZ= 1.2232 YZZ= -0.3398 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.8692 YYYY= -173.5782 ZZZZ= -22.8054 XXXY= -0.9920 XXXZ= -0.0000 YYYX= 5.3493 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -35.5754 XXZZ= -7.9091 YYZZ= -29.0970 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.9760 N-N= 5.692215816929D+01 E-N=-4.601180486099D+02 KE= 1.477107749443D+02 Symmetry A' KE= 1.422229395759D+02 Symmetry A" KE= 5.487835368462D+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 6 0.062684393 0.029669118 -0.000000000 2 7 0.010169140 0.031868777 -0.000000000 3 7 -0.097789021 -0.056255504 0.000000000 4 1 0.012467744 -0.002641196 0.005625519 5 1 0.012467744 -0.002641196 -0.005625519 ------------------------------------------------------------------- Cartesian Forces: Max 0.097789021 RMS 0.035631567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112150549 RMS 0.046558701 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.30367 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 1.21467 A1 0.00000 0.00000 0.00000 0.00000 0.16000 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 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 D1 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.04337 A5 0.00000 0.00000 0.00000 0.04337 D1 0.00000 0.00000 0.00000 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.04337 0.04337 0.05086 0.16000 0.16000 Eigenvalues --- 0.30367 0.34813 0.34813 1.21467 RFO step: Lambda=-4.06403316D-02 EMin= 4.33726398D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.811 Iteration 1 RMS(Cart)= 0.10683482 RMS(Int)= 0.01341853 Iteration 2 RMS(Cart)= 0.01395438 RMS(Int)= 0.00040462 Iteration 3 RMS(Cart)= 0.00012943 RMS(Int)= 0.00038357 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00038357 ClnCor: largest displacement from symmetrization is 9.21D-02 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.09004 0.00000 -0.21200 -0.21284 2.65954 R2 2.05980 -0.00236 0.00000 -0.00492 0.00334 2.06314 R3 2.05980 -0.00236 0.00000 -0.00492 0.00334 2.06314 R4 2.21098 -0.11215 0.00000 -0.07243 -0.07787 2.13311 A1 1.91063 -0.00812 0.00000 -0.03666 -0.01494 1.89569 A2 1.91063 -0.00902 0.00000 -0.03836 -0.01494 1.89569 A3 1.91063 0.02288 0.00000 0.09055 0.06730 1.97793 A4 3.14159 0.01352 0.00000 0.13049 0.04018 3.18177 A5 3.14159 -0.01122 0.00000 -0.10826 -0.18828 2.95332 D1 -2.09440 0.00146 0.00000 0.01294 -0.01399 -2.10839 Item Value Threshold Converged? Maximum Force 0.112151 0.000450 NO RMS Force 0.046559 0.000300 NO Maximum Displacement 0.182220 0.001800 NO RMS Displacement 0.102324 0.001200 NO Predicted change in Energy=-2.054538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037593 0.027048 0.000000 2 7 0 1.305810 0.637219 -0.000000 3 7 0 2.366969 1.022070 -0.000000 4 1 0 -0.488196 0.316057 0.912124 5 1 0 -0.488196 0.316057 -0.912124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.407367 0.000000 3 N 2.532994 1.128791 0.000000 4 H 1.091765 2.038031 3.079349 0.000000 5 H 1.091765 2.038031 3.079349 1.824249 0.000000 Stoichiometry CH2N2 Framework group CS[SG(CN2),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063145 1.219658 -0.000000 2 7 0 -0.000000 -0.186292 0.000000 3 7 0 -0.062767 -1.313336 0.000000 4 1 0 0.409119 1.589722 0.912124 5 1 0 0.409119 1.589722 -0.912124 --------------------------------------------------------------------- Rotational constants (GHZ): 245.9238592 10.5791646 10.2991305 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.6852346531 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 93 RedAO= T EigKep= 5.40D-05 NBF= 63 30 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 63 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385425/Gau-2527.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.000000 -0.000000 -0.002731 Ang= -0.31 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') ExpMin= 4.38D-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=24325142. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -148.778066421 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0049 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 6 0.039117281 0.033564394 -0.000000000 2 7 -0.030164968 -0.011423713 0.000000000 3 7 -0.017143295 -0.010594868 -0.000000000 4 1 0.004095491 -0.005772906 -0.000343030 5 1 0.004095491 -0.005772906 0.000343030 ------------------------------------------------------------------- Cartesian Forces: Max 0.039117281 RMS 0.016740639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052351166 RMS 0.018264192 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.43D-02 DEPred=-2.05D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1794D-01 Trust test= 1.18D+00 RLast= 3.06D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.20483 R2 0.00068 0.34815 R3 0.00021 0.00004 0.34818 R4 -0.06684 -0.00149 -0.00264 1.30766 A1 0.00727 -0.00032 -0.00041 0.02432 0.16219 A2 0.01804 -0.00067 -0.00081 0.05075 0.00409 A3 0.00288 0.00032 0.00048 -0.02218 -0.00360 A4 -0.01755 0.00063 0.00076 -0.04778 -0.00375 A5 -0.00721 -0.00008 -0.00017 0.00450 0.00185 D1 -0.01693 0.00054 0.00064 -0.04143 -0.00296 A2 A3 A4 A5 D1 A2 0.16746 A3 -0.00726 0.16413 A4 -0.00681 0.00678 0.04959 A5 0.00393 -0.00143 -0.00372 0.04348 D1 -0.00527 0.00573 0.00478 -0.00327 0.00595 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03781 0.04497 0.05078 0.15704 0.16792 Eigenvalues --- 0.21379 0.34813 0.34821 1.31779 RFO step: Lambda=-7.78366973D-03 EMin= 3.78083192D-02 Quartic linear search produced a step of 0.50580. Iteration 1 RMS(Cart)= 0.07521933 RMS(Int)= 0.01603048 Iteration 2 RMS(Cart)= 0.01847936 RMS(Int)= 0.00541057 Iteration 3 RMS(Cart)= 0.00002685 RMS(Int)= 0.00541046 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00541046 ClnCor: largest displacement from symmetrization is 6.31D-02 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65954 -0.05235 -0.10766 -0.12747 -0.23522 2.42432 R2 2.06314 -0.00356 0.00169 -0.01132 -0.02042 2.04272 R3 2.06314 -0.00379 0.00169 -0.01227 -0.02042 2.04272 R4 2.13311 -0.01973 -0.03939 0.00398 -0.03678 2.09633 A1 1.89569 -0.00150 -0.00756 0.07289 0.04820 1.94389 A2 1.89569 0.00277 -0.00756 0.08677 0.04820 1.94389 A3 1.97793 0.01010 0.03404 0.04876 0.09547 2.07340 A4 3.18177 0.00282 0.02032 -0.08430 -0.02080 3.16097 A5 2.95332 -0.00393 -0.09523 0.15235 0.08211 3.03543 D1 -2.10839 -0.00661 -0.00708 -0.18505 -0.18567 -2.29405 Item Value Threshold Converged? Maximum Force 0.052351 0.000450 NO RMS Force 0.018264 0.000300 NO Maximum Displacement 0.154699 0.001800 NO RMS Displacement 0.090587 0.001200 NO Predicted change in Energy=-8.955120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078421 0.108911 0.000000 2 7 0 1.257096 0.615413 0.000000 3 7 0 2.299643 0.994493 -0.000000 4 1 0 -0.435240 0.306283 0.930416 5 1 0 -0.435240 0.306283 -0.930416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.282894 0.000000 3 N 2.391252 1.109328 0.000000 4 H 1.080961 1.955821 2.969663 0.000000 5 H 1.080961 1.955821 2.969663 1.860832 0.000000 Stoichiometry CH2N2 Framework group CS[SG(CN2),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125790 1.126053 0.000000 2 7 0 -0.000000 -0.150659 -0.000000 3 7 0 0.045574 -1.259051 -0.000000 4 1 0 0.217862 1.555828 0.930416 5 1 0 0.217862 1.555828 -0.930416 --------------------------------------------------------------------- Rotational constants (GHZ): 256.0524082 11.8374062 11.4314707 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 62.4346974513 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 93 RedAO= T EigKep= 5.03D-05 NBF= 63 30 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 63 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385425/Gau-2527.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999177 -0.000000 0.000000 -0.040561 Ang= -4.65 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') ExpMin= 4.38D-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=24325142. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -148.783644909 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0024 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 6 -0.026064292 0.003842143 -0.000000000 2 7 -0.011503457 -0.004964661 -0.000000000 3 7 0.046524160 0.014638583 0.000000000 4 1 -0.004478205 -0.006758033 0.001326442 5 1 -0.004478205 -0.006758033 -0.001326442 ------------------------------------------------------------------- Cartesian Forces: Max 0.046524160 RMS 0.014977409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048725788 RMS 0.019768682 Search for a local minimum. Step number 3 out of a maximum of 20 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= -5.58D-03 DEPred=-8.96D-03 R= 6.23D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 8.4853D-01 1.0081D+00 Trust test= 6.23D-01 RLast= 3.36D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.40838 R2 -0.00369 0.34647 R3 -0.00310 -0.00156 0.34666 R4 0.13637 -0.00507 -0.00509 1.49516 A1 0.04473 0.00182 0.00177 0.06068 0.16415 A2 0.05125 0.00037 0.00031 0.08168 0.00730 A3 0.01180 0.00447 0.00440 -0.01096 -0.00929 A4 -0.01123 0.00234 0.00238 -0.03890 -0.00574 A5 0.02220 0.00176 0.00168 0.03242 0.00314 D1 -0.02604 0.00164 0.00163 -0.04912 -0.00619 A2 A3 A4 A5 D1 A2 0.17100 A3 -0.00969 0.15265 A4 -0.00729 0.00155 0.04708 A5 0.00625 -0.00612 -0.00532 0.04426 D1 -0.00748 0.00259 0.00314 -0.00581 0.00568 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02837 0.03968 0.04862 0.15917 0.16683 Eigenvalues --- 0.34480 0.34813 0.39913 1.52220 RFO step: Lambda=-6.81834742D-03 EMin= 2.83727740D-02 Quartic linear search produced a step of -0.24244. Iteration 1 RMS(Cart)= 0.07372324 RMS(Int)= 0.03748819 Iteration 2 RMS(Cart)= 0.02308401 RMS(Int)= 0.00940576 Iteration 3 RMS(Cart)= 0.00105612 RMS(Int)= 0.00934277 Iteration 4 RMS(Cart)= 0.00000880 RMS(Int)= 0.00934276 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00934276 ClnCor: largest displacement from symmetrization is 6.07D-02 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42432 0.03594 0.05703 -0.02149 0.03512 2.45944 R2 2.04272 0.00210 0.00495 0.00039 0.01356 2.05628 R3 2.04272 0.00204 0.00495 0.00016 0.01356 2.05628 R4 2.09633 0.04873 0.00892 0.00527 0.01140 2.10772 A1 1.94389 0.00243 -0.01169 0.09722 0.08331 2.02720 A2 1.94389 0.00812 -0.01169 0.09822 0.08331 2.02720 A3 2.07340 0.00001 -0.02315 0.10618 0.04266 2.11606 A4 3.16097 0.00133 0.00504 0.05952 -0.00478 3.15619 A5 3.03543 -0.00213 -0.01991 -0.05328 -0.08733 2.94810 D1 -2.29405 -0.01246 0.04501 -0.36091 -0.33617 -2.63022 Item Value Threshold Converged? Maximum Force 0.048726 0.000450 NO RMS Force 0.019769 0.000300 NO Maximum Displacement 0.169994 0.001800 NO RMS Displacement 0.094584 0.001200 NO Predicted change in Energy=-3.929509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058607 0.198869 -0.000000 2 7 0 1.274324 0.663500 -0.000000 3 7 0 2.348611 0.963391 0.000000 4 1 0 -0.473074 0.246711 0.948194 5 1 0 -0.473074 0.246711 -0.948194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.301480 0.000000 3 N 2.414251 1.115359 0.000000 4 H 1.088138 2.031301 3.061798 0.000000 5 H 1.088138 2.031301 3.061798 1.896388 0.000000 Stoichiometry CH2N2 Framework group CS[SG(CN2),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091945 1.134315 -0.000000 2 7 0 -0.000000 -0.163913 0.000000 3 7 0 -0.181592 -1.264390 0.000000 4 1 0 0.359740 1.596116 0.948194 5 1 0 0.359740 1.596116 -0.948194 --------------------------------------------------------------------- Rotational constants (GHZ): 265.6090079 11.5093457 11.0750949 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.7124530029 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 93 RedAO= T EigKep= 5.37D-05 NBF= 63 30 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 63 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385425/Gau-2527.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996743 0.000000 -0.000000 0.080640 Ang= 9.25 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') ExpMin= 4.38D-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=24325142. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -148.787644671 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -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 6 -0.009683973 0.007381042 -0.000000000 2 7 -0.033288024 -0.015700682 0.000000000 3 7 0.035569681 0.012613896 -0.000000000 4 1 0.003701158 -0.002147128 -0.004912861 5 1 0.003701158 -0.002147128 0.004912861 ------------------------------------------------------------------- Cartesian Forces: Max 0.035569681 RMS 0.014170546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037651387 RMS 0.012320008 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.00D-03 DEPred=-3.93D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 1.4270D+00 1.1148D+00 Trust test= 1.02D+00 RLast= 3.72D-01 DXMaxT set to 1.11D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.46443 R2 0.02645 0.35597 R3 0.02574 0.00764 0.35556 R4 -0.02656 -0.01953 -0.02008 1.17107 A1 -0.02769 -0.00611 -0.00632 -0.06693 0.11441 A2 0.00404 -0.00085 -0.00124 -0.04459 -0.04339 A3 -0.02142 -0.00091 -0.00095 -0.05050 -0.02405 A4 0.01180 0.00653 0.00651 -0.01644 0.00240 A5 -0.00497 -0.00490 -0.00482 0.02475 0.00152 D1 -0.06124 -0.00894 -0.00862 -0.03785 0.00070 A2 A3 A4 A5 D1 A2 0.12373 A3 -0.02667 0.14912 A4 0.00285 0.00316 0.04652 A5 0.00051 -0.00480 -0.00677 0.04802 D1 -0.00791 0.00792 -0.00111 0.00136 0.01739 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01363 0.04030 0.05263 0.15779 0.16296 Eigenvalues --- 0.34813 0.35136 0.48334 1.17415 RFO step: Lambda=-2.13051868D-03 EMin= 1.36346335D-02 Quartic linear search produced a step of 0.30938. Iteration 1 RMS(Cart)= 0.04181306 RMS(Int)= 0.02079765 Iteration 2 RMS(Cart)= 0.01176666 RMS(Int)= 0.00925918 Iteration 3 RMS(Cart)= 0.00031106 RMS(Int)= 0.00925138 Iteration 4 RMS(Cart)= 0.00000304 RMS(Int)= 0.00925138 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00925138 ClnCor: largest displacement from symmetrization is 2.46D-02 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45944 0.00114 0.01087 -0.03372 -0.02285 2.43659 R2 2.05628 -0.00632 0.00420 -0.02318 -0.01347 2.04281 R3 2.05628 -0.00618 0.00420 -0.02251 -0.01347 2.04281 R4 2.10772 0.03765 0.00353 0.02469 0.02806 2.13578 A1 2.02720 -0.00018 0.02577 0.02188 0.03072 2.05792 A2 2.02720 0.00036 0.02577 0.01085 0.03072 2.05792 A3 2.11606 0.00149 0.01320 0.04045 0.02646 2.14252 A4 3.15619 -0.00039 -0.00148 0.00385 -0.01122 3.14497 A5 2.94810 0.00254 -0.02702 0.06138 0.03532 2.98343 D1 -2.63022 -0.00342 -0.10400 -0.15954 -0.26860 -2.89882 Item Value Threshold Converged? Maximum Force 0.037651 0.000450 NO RMS Force 0.012320 0.000300 NO Maximum Displacement 0.130688 0.001800 NO RMS Displacement 0.053007 0.001200 NO Predicted change in Energy=-1.041294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041622 0.268026 -0.000000 2 7 0 1.265845 0.672747 0.000000 3 7 0 2.362243 0.947115 0.000000 4 1 0 -0.473340 0.213640 0.948915 5 1 0 -0.473340 0.213640 -0.948915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.289387 0.000000 3 N 2.417942 1.130207 0.000000 4 H 1.081010 2.033711 3.078791 0.000000 5 H 1.081010 2.033711 3.078791 1.897829 0.000000 Stoichiometry CH2N2 Framework group CS[SG(CN2),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136332 1.125035 -0.000000 2 7 0 -0.000000 -0.157125 0.000000 3 7 0 -0.202348 -1.269070 0.000000 4 1 0 0.299220 1.616575 0.948915 5 1 0 0.299220 1.616575 -0.948915 --------------------------------------------------------------------- Rotational constants (GHZ): 274.2566184 11.4658042 11.0190104 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.5737449038 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 93 RedAO= T EigKep= 5.84D-05 NBF= 63 30 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 63 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385425/Gau-2527.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999984 0.000000 0.000000 0.005591 Ang= 0.64 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') ExpMin= 4.38D-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=24325142. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -148.789060064 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0036 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 6 -0.010406225 0.002368704 0.000000000 2 7 0.000501081 -0.006704529 0.000000000 3 7 0.006197457 0.005166652 -0.000000000 4 1 0.001853843 -0.000415414 -0.001584643 5 1 0.001853843 -0.000415414 0.001584643 ------------------------------------------------------------------- Cartesian Forces: Max 0.010406225 RMS 0.003970270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007266323 RMS 0.003387186 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.42D-03 DEPred=-1.04D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 1.8749D+00 8.3667D-01 Trust test= 1.36D+00 RLast= 2.79D-01 DXMaxT set to 1.11D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.47526 R2 0.04249 0.35804 R3 0.04193 0.00958 0.35738 R4 -0.16063 -0.02133 -0.02059 1.04553 A1 -0.02817 -0.00569 -0.00589 -0.07125 0.11437 A2 -0.00146 0.00143 0.00113 -0.07113 -0.04369 A3 -0.02182 -0.00345 -0.00353 -0.02784 -0.02393 A4 0.01475 0.00595 0.00590 -0.00810 0.00253 A5 -0.00483 0.00119 0.00137 -0.03038 0.00120 D1 -0.05014 -0.01062 -0.01045 -0.01082 0.00115 A2 A3 A4 A5 D1 A2 0.12151 A3 -0.02553 0.14895 A4 0.00373 0.00261 0.04620 A5 -0.00239 -0.00427 -0.00539 0.04642 D1 -0.00483 0.00588 -0.00222 0.00642 0.01362 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00801 0.04035 0.05124 0.15487 0.16175 Eigenvalues --- 0.33857 0.34813 0.46625 1.09276 RFO step: Lambda=-4.99656140D-04 EMin= 8.01115351D-03 Quartic linear search produced a step of 0.33778. Iteration 1 RMS(Cart)= 0.02227814 RMS(Int)= 0.00320448 Iteration 2 RMS(Cart)= 0.00087312 RMS(Int)= 0.00311450 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00311450 ClnCor: largest displacement from symmetrization is 1.66D-02 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43659 0.00601 -0.00772 0.01571 0.00798 2.44457 R2 2.04281 -0.00241 -0.00455 -0.00586 -0.00699 2.03582 R3 2.04281 -0.00225 -0.00455 -0.00543 -0.00699 2.03582 R4 2.13578 0.00727 0.00948 0.00175 0.01112 2.14690 A1 2.05792 -0.00023 0.01038 0.00032 0.00645 2.06437 A2 2.05792 -0.00053 0.01038 -0.00433 0.00645 2.06437 A3 2.14252 0.00101 0.00894 0.00976 0.00554 2.14805 A4 3.14497 0.00018 -0.00379 0.01376 -0.00249 3.14248 A5 2.98343 0.00350 0.01193 0.09040 0.10206 3.08549 D1 -2.89882 -0.00118 -0.09073 -0.02758 -0.11935 -3.01818 Item Value Threshold Converged? Maximum Force 0.007266 0.000450 NO RMS Force 0.003387 0.000300 NO Maximum Displacement 0.049447 0.001800 NO RMS Displacement 0.021703 0.001200 NO Predicted change in Energy=-3.261984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029134 0.294192 -0.000000 2 7 0 1.270023 0.659739 0.000000 3 7 0 2.367820 0.952220 0.000000 4 1 0 -0.476199 0.203355 0.947091 5 1 0 -0.476199 0.203355 -0.947091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.293611 0.000000 3 N 2.429496 1.136092 0.000000 4 H 1.077309 2.038273 3.089696 0.000000 5 H 1.077309 2.038273 3.089696 1.894182 0.000000 Stoichiometry CH2N2 Framework group CS[SG(CN2),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036393 1.137593 -0.000000 2 7 0 -0.000000 -0.155506 0.000000 3 7 0 -0.061591 -1.289926 0.000000 4 1 0 0.106391 1.646232 0.947091 5 1 0 0.106391 1.646232 -0.947091 --------------------------------------------------------------------- Rotational constants (GHZ): 278.6871958 11.3653623 10.9225859 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.3589800799 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 93 RedAO= T EigKep= 5.97D-05 NBF= 63 30 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 63 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385425/Gau-2527.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998631 -0.000000 -0.000000 -0.052299 Ang= -6.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') ExpMin= 4.38D-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=24325142. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -148.789433960 A.U. after 10 cycles NFock= 10 Conv=0.22D-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 6 -0.001285239 0.001777342 -0.000000000 2 7 0.004928111 -0.000702007 0.000000000 3 7 -0.005920088 -0.000694040 -0.000000000 4 1 0.001138608 -0.000190648 0.000589723 5 1 0.001138608 -0.000190648 -0.000589723 ------------------------------------------------------------------- Cartesian Forces: Max 0.005920088 RMS 0.002136666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005899216 RMS 0.002048697 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -3.74D-04 DEPred=-3.26D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.8749D+00 4.7499D-01 Trust test= 1.15D+00 RLast= 1.58D-01 DXMaxT set to 1.11D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.49711 R2 0.02531 0.36940 R3 0.02614 0.02020 0.36730 R4 -0.07378 -0.08363 -0.07854 1.37890 A1 -0.01742 -0.01076 -0.01078 -0.03958 0.11490 A2 0.00264 -0.00084 -0.00103 -0.05776 -0.04307 A3 -0.02015 -0.00335 -0.00353 -0.02587 -0.02510 A4 0.01960 0.00394 0.00393 0.00516 0.00243 A5 -0.00582 -0.00174 -0.00108 -0.02191 0.00584 D1 -0.04527 -0.01124 -0.01121 -0.00256 -0.00076 A2 A3 A4 A5 D1 A2 0.12187 A3 -0.02580 0.14825 A4 0.00390 0.00194 0.04598 A5 -0.00106 -0.00221 -0.00293 0.04095 D1 -0.00522 0.00445 -0.00338 0.01082 0.01087 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00391 0.04094 0.04693 0.15665 0.16158 Eigenvalues --- 0.34810 0.36960 0.50303 1.39952 RFO step: Lambda=-3.63646927D-04 EMin= 3.91091653D-03 Quartic linear search produced a step of 0.19087. Iteration 1 RMS(Cart)= 0.03644598 RMS(Int)= 0.01898495 Iteration 2 RMS(Cart)= 0.01151553 RMS(Int)= 0.00535162 Iteration 3 RMS(Cart)= 0.00023202 RMS(Int)= 0.00534423 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00534423 ClnCor: largest displacement from symmetrization is 2.72D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44457 -0.00134 0.00152 -0.02562 -0.02410 2.42047 R2 2.03582 -0.00001 -0.00134 -0.00500 -0.00675 2.02907 R3 2.03582 0.00000 -0.00134 -0.00499 -0.00675 2.02907 R4 2.14690 -0.00590 0.00212 -0.00702 -0.00490 2.14200 A1 2.06437 -0.00080 0.00123 -0.00055 -0.00982 2.05455 A2 2.06437 -0.00079 0.00123 -0.00077 -0.00982 2.05455 A3 2.14805 0.00168 0.00106 0.02589 0.01851 2.16656 A4 3.14248 -0.00002 -0.00048 -0.00285 -0.00022 3.14225 A5 3.08549 0.00085 0.01948 0.06458 0.08379 3.16928 D1 -3.01818 -0.00075 -0.02278 -0.23631 -0.25812 3.00689 Item Value Threshold Converged? Maximum Force 0.005899 0.000450 NO RMS Force 0.002049 0.000300 NO Maximum Displacement 0.117502 0.001800 NO RMS Displacement 0.047277 0.001200 NO Predicted change in Energy=-2.292330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014089 0.356372 -0.000000 2 7 0 1.259123 0.657184 0.000000 3 7 0 2.357350 0.937745 0.000000 4 1 0 -0.457305 0.180960 0.948647 5 1 0 -0.457305 0.180960 -0.948647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.280858 0.000000 3 N 2.414304 1.133498 0.000000 4 H 1.073738 2.018129 3.065116 0.000000 5 H 1.073738 2.018129 3.065116 1.897293 0.000000 Stoichiometry CH2N2 Framework group CS[SG(CN2),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006205 1.130302 -0.000000 2 7 0 -0.000000 -0.150541 0.000000 3 7 0 0.009303 -1.284000 0.000000 4 1 0 -0.051173 1.629991 0.948647 5 1 0 -0.051173 1.629991 -0.948647 --------------------------------------------------------------------- Rotational constants (GHZ): 277.7875725 11.5259697 11.0693825 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.7145002830 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 93 RedAO= T EigKep= 5.88D-05 NBF= 63 30 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 63 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385425/Gau-2527.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999627 -0.000000 0.000000 -0.027307 Ang= -3.13 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') ExpMin= 4.38D-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=24325142. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -148.789275679 A.U. after 11 cycles NFock= 11 Conv=0.15D-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 6 -0.009961118 -0.004111483 -0.000000000 2 7 0.013100039 0.003585054 -0.000000000 3 7 0.001107169 0.000395843 -0.000000000 4 1 -0.002123045 0.000065293 0.002055931 5 1 -0.002123045 0.000065293 -0.002055931 ------------------------------------------------------------------- Cartesian Forces: Max 0.013100039 RMS 0.004614840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014744067 RMS 0.004870152 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 DE= 1.58D-04 DEPred=-2.29D-04 R=-6.90D-01 Trust test=-6.90D-01 RLast= 2.74D-01 DXMaxT set to 5.57D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.72483 R2 0.05849 0.37186 R3 0.05973 0.02282 0.37007 R4 0.02537 -0.04328 -0.03963 1.25927 A1 0.00797 -0.00527 -0.00535 -0.04285 0.11558 A2 0.02631 0.00416 0.00388 -0.05380 -0.04229 A3 -0.04002 -0.00619 -0.00648 -0.03131 -0.03160 A4 0.02219 0.00458 0.00458 0.00031 0.00240 A5 -0.01283 -0.00614 -0.00526 -0.00777 0.00649 D1 -0.01731 -0.00670 -0.00661 0.00218 0.00260 A2 A3 A4 A5 D1 A2 0.12298 A3 -0.03246 0.13129 A4 0.00374 0.00168 0.04606 A5 -0.00160 -0.00327 -0.00213 0.03952 D1 -0.00204 0.00493 -0.00306 0.01118 0.01378 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00957 0.04134 0.04657 0.15207 0.16145 Eigenvalues --- 0.34810 0.36993 0.75023 1.26421 RFO step: Lambda=-6.90494363D-05 EMin= 9.57312213D-03 Quartic linear search produced a step of -0.63008. Iteration 1 RMS(Cart)= 0.02718322 RMS(Int)= 0.00210038 Iteration 2 RMS(Cart)= 0.00117902 RMS(Int)= 0.00172434 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00172434 ClnCor: largest displacement from symmetrization is 2.70D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42047 0.01474 0.01518 0.00677 0.02196 2.44243 R2 2.02907 0.00274 0.00425 0.00136 0.00517 2.03424 R3 2.02907 0.00274 0.00425 0.00134 0.00517 2.03424 R4 2.14200 0.00117 0.00309 -0.00264 0.00044 2.14244 A1 2.05455 0.00054 0.00619 -0.00452 0.00420 2.05875 A2 2.05455 0.00063 0.00619 -0.00451 0.00420 2.05875 A3 2.16656 -0.00103 -0.01166 0.00637 -0.00088 2.16568 A4 3.14225 0.00001 0.00014 -0.00371 -0.00066 3.14159 A5 3.16928 0.00011 -0.05280 0.02553 -0.02725 3.14203 D1 3.00689 0.00129 0.16264 -0.02403 0.13860 -3.13770 Item Value Threshold Converged? Maximum Force 0.014744 0.000450 NO RMS Force 0.004870 0.000300 NO Maximum Displacement 0.064535 0.001800 NO RMS Displacement 0.026845 0.001200 NO Predicted change in Energy=-1.200665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020125 0.322221 -0.000000 2 7 0 1.268862 0.655616 0.000000 3 7 0 2.364164 0.948288 0.000000 4 1 0 -0.467917 0.193718 0.950843 5 1 0 -0.467917 0.193718 -0.950843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.292477 0.000000 3 N 2.426207 1.133730 0.000000 4 H 1.076476 2.033188 3.081260 0.000000 5 H 1.076476 2.033188 3.081260 1.901686 0.000000 Stoichiometry CH2N2 Framework group CS[SG(CN2),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001934 1.137337 -0.000000 2 7 0 -0.000000 -0.155139 0.000000 3 7 0 0.001931 -1.288867 0.000000 4 1 0 -0.000954 1.642012 0.950843 5 1 0 -0.000954 1.642012 -0.950843 --------------------------------------------------------------------- Rotational constants (GHZ): 277.3211289 11.4074819 10.9567823 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.4531136280 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 93 RedAO= T EigKep= 5.90D-05 NBF= 63 30 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 63 30 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385425/Gau-2527.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999718 -0.000000 -0.000000 -0.023748 Ang= -2.72 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.000000 -0.000000 0.003548 Ang= 0.41 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A') (A") (A") (A") (A") (A") (A") (A") (A") (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=24325142. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -148.789540103 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0037 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 6 -0.000417268 -0.000084013 -0.000000000 2 7 0.001274501 0.000413892 0.000000000 3 7 -0.000646992 -0.000222796 -0.000000000 4 1 -0.000105121 -0.000053542 0.000406529 5 1 -0.000105121 -0.000053542 -0.000406529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274501 RMS 0.000432314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682577 RMS 0.000355371 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 7 6 8 DE= -1.06D-04 DEPred=-1.20D-04 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 9.3744D-01 4.0122D-01 Trust test= 8.84D-01 RLast= 1.34D-01 DXMaxT set to 5.57D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.67283 R2 0.04679 0.36966 R3 0.04784 0.02062 0.36788 R4 0.06053 -0.03465 -0.03132 1.27009 A1 0.00924 -0.00554 -0.00559 -0.03701 0.11628 A2 0.02709 0.00364 0.00338 -0.04412 -0.04161 A3 -0.04842 -0.00877 -0.00920 -0.01000 -0.03100 A4 0.01784 0.00466 0.00462 -0.00051 0.00277 A5 -0.01583 -0.00887 -0.00794 -0.00352 0.00600 D1 -0.01538 -0.00656 -0.00640 -0.00332 0.00231 A2 A3 A4 A5 D1 A2 0.12381 A3 -0.03179 0.12220 A4 0.00400 -0.00010 0.04584 A5 -0.00250 -0.00468 -0.00291 0.04105 D1 -0.00256 0.00718 -0.00233 0.01169 0.01312 ITU= 1 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00834 0.04153 0.04739 0.14354 0.16142 Eigenvalues --- 0.34810 0.37115 0.69174 1.27836 RFO step: Lambda=-1.96723601D-06 EMin= 8.34316659D-03 Quartic linear search produced a step of 0.02685. Iteration 1 RMS(Cart)= 0.00084696 RMS(Int)= 0.00002986 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00002986 ClnCor: largest displacement from symmetrization is 4.70D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44243 0.00066 -0.00006 0.00106 0.00100 2.44343 R2 2.03424 0.00041 -0.00004 0.00093 0.00089 2.03513 R3 2.03424 0.00041 -0.00004 0.00094 0.00089 2.03513 R4 2.14244 -0.00068 -0.00012 -0.00045 -0.00057 2.14187 A1 2.05875 -0.00006 -0.00015 -0.00033 -0.00072 2.05803 A2 2.05875 -0.00006 -0.00015 -0.00058 -0.00072 2.05803 A3 2.16568 0.00012 0.00047 0.00091 0.00145 2.16713 A4 3.14159 0.00000 -0.00002 -0.00056 0.00000 3.14159 A5 3.14203 -0.00005 0.00152 -0.00114 0.00038 3.14241 D1 -3.13770 -0.00004 -0.00321 0.00069 -0.00252 -3.14022 Item Value Threshold Converged? Maximum Force 0.000683 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.001476 0.001800 YES RMS Displacement 0.000849 0.001200 YES Predicted change in Energy=-1.047088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019658 0.322752 -0.000000 2 7 0 1.269046 0.655767 0.000000 3 7 0 2.364124 0.948103 0.000000 4 1 0 -0.467695 0.193486 0.951624 5 1 0 -0.467695 0.193486 -0.951624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.293007 0.000000 3 N 2.426434 1.133426 0.000000 4 H 1.076946 2.033608 3.081272 0.000000 5 H 1.076946 2.033608 3.081272 1.903249 0.000000 Stoichiometry CH2N2 Framework group CS[SG(CN2),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001617 1.137621 -0.000000 2 7 0 0.000000 -0.155386 0.000000 3 7 0 0.001853 -1.288811 0.000000 4 1 0 -0.001635 1.641826 0.951624 5 1 0 -0.001635 1.641826 -0.951624 --------------------------------------------------------------------- Rotational constants (GHZ): 276.8666244 11.4060394 10.9547392 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.4477608965 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 93 RedAO= T EigKep= 5.89D-05 NBF= 63 30 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 63 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385425/Gau-2527.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=24325142. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -148.789541373 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0037 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 6 -0.000138409 -0.000038318 -0.000000000 2 7 0.000259255 0.000137221 0.000000000 3 7 -0.000090279 -0.000065616 -0.000000000 4 1 -0.000015284 -0.000016644 0.000055981 5 1 -0.000015284 -0.000016644 -0.000055981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259255 RMS 0.000091802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181726 RMS 0.000072778 Search for a local minimum. Step number 9 out of a maximum of 20 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 4 5 7 6 8 9 DE= -1.27D-06 DEPred=-1.05D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-03 DXNew= 9.3744D-01 1.0628D-02 Trust test= 1.21D+00 RLast= 3.54D-03 DXMaxT set to 5.57D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.59961 R2 0.01912 0.36278 R3 0.02098 0.01428 0.36206 R4 0.10052 -0.02217 -0.02003 1.24717 A1 0.02091 -0.00086 -0.00099 -0.03845 0.11456 A2 0.02634 0.00097 0.00065 -0.03209 -0.04167 A3 -0.06136 -0.01334 -0.01359 0.00459 -0.02904 A4 0.00963 0.00009 0.00009 0.00819 0.00374 A5 -0.00271 -0.00143 -0.00050 -0.02079 0.00451 D1 -0.00768 -0.00317 -0.00305 -0.00926 0.00081 A2 A3 A4 A5 D1 A2 0.12486 A3 -0.03225 0.11871 A4 0.00450 -0.00212 0.04560 A5 -0.00371 -0.00137 -0.00233 0.04068 D1 -0.00334 0.00809 -0.00195 0.01132 0.01262 ITU= 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00813 0.04188 0.04718 0.13309 0.16233 Eigenvalues --- 0.34813 0.37116 0.60190 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-1.48233054D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28724 -0.28724 Iteration 1 RMS(Cart)= 0.00031612 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 7.19D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44343 0.00018 0.00029 0.00006 0.00034 2.44377 R2 2.03513 0.00006 0.00026 -0.00013 0.00013 2.03527 R3 2.03513 0.00006 0.00026 -0.00012 0.00013 2.03527 R4 2.14187 -0.00010 -0.00016 0.00003 -0.00014 2.14173 A1 2.05803 -0.00001 -0.00021 0.00009 -0.00015 2.05787 A2 2.05803 -0.00001 -0.00021 0.00003 -0.00015 2.05787 A3 2.16713 0.00001 0.00042 -0.00012 0.00031 2.16744 A4 3.14159 0.00000 0.00000 -0.00009 0.00000 3.14159 A5 3.14241 -0.00004 0.00011 -0.00085 -0.00074 3.14167 D1 -3.14022 -0.00002 -0.00072 -0.00031 -0.00103 -3.14125 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.000472 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-7.379396D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.293 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.0769 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0769 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.1334 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 117.9163 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.9163 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.1674 -DE/DX = 0.0 ! ! A4 L(1,2,3,4,-1) 180.0 -DE/DX = 0.0 ! ! A5 L(1,2,3,4,-2) 180.0471 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -179.9212 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019658 0.322752 -0.000000 2 7 0 1.269046 0.655767 0.000000 3 7 0 2.364124 0.948103 0.000000 4 1 0 -0.467695 0.193486 0.951624 5 1 0 -0.467695 0.193486 -0.951624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.293007 0.000000 3 N 2.426434 1.133426 0.000000 4 H 1.076946 2.033608 3.081272 0.000000 5 H 1.076946 2.033608 3.081272 1.903249 0.000000 Stoichiometry CH2N2 Framework group CS[SG(CN2),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001617 1.137621 0.000000 2 7 0 0.000000 -0.155386 -0.000000 3 7 0 0.001853 -1.288811 -0.000000 4 1 0 -0.001635 1.641826 0.951624 5 1 0 -0.001635 1.641826 -0.951624 --------------------------------------------------------------------- Rotational constants (GHZ): 276.8666244 11.4060394 10.9547392 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.46240 -14.39003 -10.21075 -1.12262 -0.85877 Alpha occ. eigenvalues -- -0.56647 -0.53065 -0.49093 -0.45734 -0.40816 Alpha occ. eigenvalues -- -0.23406 Alpha virt. eigenvalues -- -0.05939 -0.00314 0.00190 0.04234 0.04247 Alpha virt. eigenvalues -- 0.07717 0.09740 0.12240 0.12964 0.13349 Alpha virt. eigenvalues -- 0.17866 0.20276 0.21230 0.21314 0.22761 Alpha virt. eigenvalues -- 0.25969 0.29168 0.39899 0.50077 0.52092 Alpha virt. eigenvalues -- 0.54257 0.55974 0.62814 0.66242 0.75009 Alpha virt. eigenvalues -- 0.75015 0.75076 0.76918 0.79947 0.85363 Alpha virt. eigenvalues -- 0.85675 0.87310 0.88335 0.95527 0.96849 Alpha virt. eigenvalues -- 0.98380 1.14962 1.24906 1.25047 1.29261 Alpha virt. eigenvalues -- 1.29539 1.39388 1.41567 1.65820 1.70525 Alpha virt. eigenvalues -- 1.81598 1.91932 1.97350 2.04817 2.12244 Alpha virt. eigenvalues -- 2.35711 2.36502 2.58830 2.63421 2.79654 Alpha virt. eigenvalues -- 2.85938 3.21274 3.25712 3.40367 3.42826 Alpha virt. eigenvalues -- 3.56684 3.78490 3.82551 3.95419 3.98552 Alpha virt. eigenvalues -- 3.99458 4.07199 4.48767 4.51873 4.61992 Alpha virt. eigenvalues -- 4.63324 4.71649 4.78621 4.80521 4.84142 Alpha virt. eigenvalues -- 5.19965 5.22387 5.28791 6.13762 24.16527 Alpha virt. eigenvalues -- 35.28085 36.02236 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.112521 0.492174 -0.072223 0.421055 0.421055 2 N 0.492174 5.554618 0.670685 -0.021415 -0.021415 3 N -0.072223 0.670685 6.636078 -0.018474 -0.018474 4 H 0.421055 -0.021415 -0.018474 0.523065 -0.027639 5 H 0.421055 -0.021415 -0.018474 -0.027639 0.523065 Mulliken charges: 1 1 C -0.374581 2 N 0.325354 3 N -0.197592 4 H 0.123409 5 H 0.123409 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.127762 2 N 0.325354 3 N -0.197592 Electronic spatial extent (au): = 135.8662 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 1.6628 Z= -0.0000 Tot= 1.6628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4596 YY= -19.0771 ZZ= -15.6563 XY= 0.0029 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3952 YY= -1.0128 ZZ= 2.4080 XY= 0.0029 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0114 YYY= 5.6619 ZZZ= 0.0000 XYY= -0.0072 XXY= -2.2616 XXZ= 0.0000 XZZ= 0.0003 YZZ= 1.3100 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.2327 YYYY= -145.2440 ZZZZ= -21.3786 XXXY= 0.1006 XXXZ= -0.0000 YYYX= 0.0805 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -31.4479 XXZZ= -7.7338 YYZZ= -23.1149 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0240 N-N= 6.144776089646D+01 E-N=-4.696690392267D+02 KE= 1.482425506528D+02 Symmetry A' KE= 1.426927637410D+02 Symmetry A" KE= 5.549786911828D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C1H2N2\ESSELMAN\05-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CH2N2 diazomethane\\0,1\C,0.0 196582808,0.3227522025,0.\N,1.269045943,0.6557669739,0.\N,2.364123722, 0.9481025755,0.\H,-0.4676954169,0.1934859411,0.9516243541\H,-0.4676954 169,0.1934859411,-0.9516243541\\Version=ES64L-G16RevC.01\State=1-A'\HF =-148.7895414\RMSD=7.275e-09\RMSF=9.180e-05\Dipole=-0.6322603,-0.16799 07,0.\Quadrupole=-0.7706147,-1.0196909,1.7903056,0.068595,0.,0.\PG=CS [SG(C1N2),X(H2)]\\@ The archive entry for this job was punched. HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 3 minutes 54.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 09:56:56 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-1704971/385425/Gau-2527.chk" ------------------ CH2N2 diazomethane ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0196582808,0.3227522025,0. N,0,1.269045943,0.6557669739,0. N,0,2.364123722,0.9481025755,0. H,0,-0.4676954169,0.1934859411,0.9516243541 H,0,-0.4676954169,0.1934859411,-0.9516243541 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.293 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0769 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0769 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.1334 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9163 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.9163 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.1674 calculate D2E/DX2 analytically ! ! A4 L(1,2,3,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A5 L(1,2,3,4,-2) 180.0471 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,4) -179.9212 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 6 0 0.019658 0.322752 -0.000000 2 7 0 1.269046 0.655767 0.000000 3 7 0 2.364124 0.948103 0.000000 4 1 0 -0.467695 0.193486 0.951624 5 1 0 -0.467695 0.193486 -0.951624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.293007 0.000000 3 N 2.426434 1.133426 0.000000 4 H 1.076946 2.033608 3.081272 0.000000 5 H 1.076946 2.033608 3.081272 1.903249 0.000000 Stoichiometry CH2N2 Framework group CS[SG(CN2),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001617 1.137621 -0.000000 2 7 0 -0.000000 -0.155386 0.000000 3 7 0 0.001853 -1.288811 0.000000 4 1 0 -0.001635 1.641826 0.951624 5 1 0 -0.001635 1.641826 -0.951624 --------------------------------------------------------------------- Rotational constants (GHZ): 276.8666244 11.4060394 10.9547392 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.4477608965 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 93 RedAO= T EigKep= 5.89D-05 NBF= 63 30 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 63 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385425/Gau-2527.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') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=24325142. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -148.789541373 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.60562117D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=24273825. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 6.01D-15 6.67D-09 XBig12= 8.80D+01 7.78D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.01D-15 6.67D-09 XBig12= 4.55D+01 2.53D+00. 15 vectors produced by pass 2 Test12= 6.01D-15 6.67D-09 XBig12= 6.04D-01 2.03D-01. 15 vectors produced by pass 3 Test12= 6.01D-15 6.67D-09 XBig12= 3.44D-03 1.90D-02. 15 vectors produced by pass 4 Test12= 6.01D-15 6.67D-09 XBig12= 7.66D-06 8.84D-04. 13 vectors produced by pass 5 Test12= 6.01D-15 6.67D-09 XBig12= 1.43D-08 3.07D-05. 5 vectors produced by pass 6 Test12= 6.01D-15 6.67D-09 XBig12= 2.28D-11 2.04D-06. 1 vectors produced by pass 7 Test12= 6.01D-15 6.67D-09 XBig12= 3.44D-14 6.50D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-16 Solved reduced A of dimension 94 with 15 vectors. Isotropic polarizability for W= 0.000000 29.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.46240 -14.39003 -10.21075 -1.12262 -0.85877 Alpha occ. eigenvalues -- -0.56647 -0.53065 -0.49093 -0.45734 -0.40816 Alpha occ. eigenvalues -- -0.23406 Alpha virt. eigenvalues -- -0.05939 -0.00314 0.00190 0.04234 0.04247 Alpha virt. eigenvalues -- 0.07717 0.09740 0.12240 0.12964 0.13349 Alpha virt. eigenvalues -- 0.17866 0.20276 0.21230 0.21314 0.22761 Alpha virt. eigenvalues -- 0.25969 0.29168 0.39899 0.50077 0.52092 Alpha virt. eigenvalues -- 0.54257 0.55974 0.62814 0.66242 0.75009 Alpha virt. eigenvalues -- 0.75015 0.75076 0.76918 0.79947 0.85363 Alpha virt. eigenvalues -- 0.85675 0.87310 0.88335 0.95527 0.96849 Alpha virt. eigenvalues -- 0.98380 1.14962 1.24906 1.25047 1.29261 Alpha virt. eigenvalues -- 1.29539 1.39388 1.41567 1.65820 1.70525 Alpha virt. eigenvalues -- 1.81598 1.91932 1.97350 2.04817 2.12244 Alpha virt. eigenvalues -- 2.35711 2.36502 2.58830 2.63421 2.79654 Alpha virt. eigenvalues -- 2.85938 3.21274 3.25712 3.40367 3.42826 Alpha virt. eigenvalues -- 3.56684 3.78490 3.82551 3.95419 3.98552 Alpha virt. eigenvalues -- 3.99458 4.07199 4.48767 4.51873 4.61992 Alpha virt. eigenvalues -- 4.63324 4.71649 4.78621 4.80521 4.84142 Alpha virt. eigenvalues -- 5.19965 5.22387 5.28791 6.13762 24.16527 Alpha virt. eigenvalues -- 35.28085 36.02236 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.112521 0.492174 -0.072223 0.421055 0.421055 2 N 0.492174 5.554618 0.670685 -0.021415 -0.021415 3 N -0.072223 0.670685 6.636078 -0.018474 -0.018474 4 H 0.421055 -0.021415 -0.018474 0.523065 -0.027639 5 H 0.421055 -0.021415 -0.018474 -0.027639 0.523065 Mulliken charges: 1 1 C -0.374580 2 N 0.325354 3 N -0.197592 4 H 0.123409 5 H 0.123409 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.127762 2 N 0.325354 3 N -0.197592 APT charges: 1 1 C -0.449247 2 N 0.712888 3 N -0.510962 4 H 0.123660 5 H 0.123660 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.201926 2 N 0.712888 3 N -0.510962 Electronic spatial extent (au): = 135.8662 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 1.6628 Z= -0.0000 Tot= 1.6628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4596 YY= -19.0771 ZZ= -15.6563 XY= 0.0029 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3952 YY= -1.0128 ZZ= 2.4080 XY= 0.0029 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0114 YYY= 5.6619 ZZZ= 0.0000 XYY= -0.0072 XXY= -2.2616 XXZ= -0.0000 XZZ= 0.0003 YZZ= 1.3100 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.2327 YYYY= -145.2440 ZZZZ= -21.3786 XXXY= 0.1006 XXXZ= 0.0000 YYYX= 0.0805 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.4479 XXZZ= -7.7338 YYZZ= -23.1149 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0240 N-N= 6.144776089646D+01 E-N=-4.696690395692D+02 KE= 1.482425507407D+02 Symmetry A' KE= 1.426927638129D+02 Symmetry A" KE= 5.549786927855D+00 Exact polarizability: 20.260 -0.045 50.418 0.000 0.000 18.409 Approx polarizability: 25.948 -0.116 100.978 -0.000 -0.000 24.978 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 --- -29.4528 -8.7561 -6.5261 -0.0010 -0.0009 -0.0007 Low frequencies --- 421.2453 434.8485 571.3663 Diagonal vibrational polarizability: 19.7293347 3.1236670 0.1039528 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 -- 421.2446 434.8485 571.3662 Red. masses -- 3.5254 1.5397 4.0013 Frc consts -- 0.3686 0.1715 0.7696 IR Inten -- 0.3613 132.5335 10.5243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 -0.19 -0.00 -0.00 -0.10 -0.00 0.00 2 7 -0.00 -0.00 0.36 0.09 0.00 0.00 0.41 0.00 -0.00 3 7 0.00 0.00 -0.23 -0.03 -0.00 -0.00 -0.24 -0.00 0.00 4 1 -0.00 0.51 -0.37 0.69 0.00 -0.00 -0.62 -0.00 0.00 5 1 0.00 -0.51 -0.37 0.69 0.00 0.00 -0.62 -0.00 -0.00 4 5 6 A" A' A' Frequencies -- 1115.3507 1205.5682 1441.7969 Red. masses -- 1.4533 3.6375 1.2782 Frc consts -- 1.0652 3.1148 1.5656 IR Inten -- 1.8617 4.6083 36.2511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.15 -0.00 0.36 0.00 0.00 -0.15 0.00 2 7 -0.00 0.00 -0.12 0.00 -0.12 -0.00 -0.00 0.02 -0.00 3 7 0.00 0.00 0.02 0.00 -0.28 0.00 -0.00 0.03 -0.00 4 1 -0.00 0.66 -0.21 -0.00 0.61 -0.11 -0.00 0.58 -0.39 5 1 0.00 -0.66 -0.21 -0.00 0.61 0.11 -0.00 0.58 0.39 7 8 9 A' A' A" Frequencies -- 2171.4077 3184.1928 3306.5978 Red. masses -- 12.9463 1.0448 1.1254 Frc consts -- 35.9649 6.2411 7.2500 IR Inten -- 443.4292 14.3704 3.6126 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.17 -0.00 0.00 -0.06 0.00 -0.00 -0.00 -0.10 2 7 -0.00 0.75 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 7 0.00 -0.58 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 1 0.00 -0.19 0.05 -0.00 0.33 0.62 -0.00 0.34 0.62 5 1 0.00 -0.19 -0.05 -0.00 0.33 -0.62 0.00 -0.34 0.62 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 42.02180 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.518450 158.226808 164.745247 X -0.001370 -0.000000 0.999999 Y 0.999999 0.000000 0.001370 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 13.28750 0.54740 0.52574 Rotational constants (GHZ): 276.86662 11.40604 10.95474 Zero-point vibrational energy 82855.6 (Joules/Mol) 19.80296 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 606.08 625.65 822.07 1604.74 1734.54 (Kelvin) 2074.42 3124.17 4581.34 4757.46 Zero-point correction= 0.031558 (Hartree/Particle) Thermal correction to Energy= 0.035180 Thermal correction to Enthalpy= 0.036124 Thermal correction to Gibbs Free Energy= 0.007972 Sum of electronic and zero-point Energies= -148.757983 Sum of electronic and thermal Energies= -148.754362 Sum of electronic and thermal Enthalpies= -148.753418 Sum of electronic and thermal Free Energies= -148.781569 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 22.076 10.439 59.250 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.134 Rotational 0.889 2.981 19.769 Vibrational 20.298 4.478 2.347 Vibration 1 0.784 1.424 0.888 Vibration 2 0.795 1.394 0.843 Vibration 3 0.928 1.093 0.502 Q Log10(Q) Ln(Q) Total Bot 0.215251D-03 -3.667054 -8.443704 Total V=0 0.705697D+11 10.848618 24.979867 Vib (Bot) 0.430840D-14 -14.365684 -33.078210 Vib (Bot) 1 0.416437D+00 -0.380450 -0.876019 Vib (Bot) 2 0.399168D+00 -0.398845 -0.918374 Vib (Bot) 3 0.269000D+00 -0.570248 -1.313045 Vib (V=0) 0.141250D+01 0.149988 0.345361 Vib (V=0) 1 0.115071D+01 0.060965 0.140377 Vib (V=0) 2 0.113979D+01 0.056826 0.130846 Vib (V=0) 3 0.106777D+01 0.028477 0.065571 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107070D+08 7.029666 16.186404 Rotational 0.466621D+04 3.668964 8.448102 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138432 -0.000038332 -0.000000000 2 7 0.000259217 0.000137215 0.000000000 3 7 -0.000090224 -0.000065602 -0.000000000 4 1 -0.000015281 -0.000016641 0.000055975 5 1 -0.000015281 -0.000016641 -0.000055975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259217 RMS 0.000091791 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000181744 RMS 0.000072773 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 A1 R1 0.57771 R2 0.01229 0.37202 R3 0.01229 0.00155 0.37202 R4 0.07648 -0.00754 -0.00754 1.14002 A1 0.01937 0.00803 -0.01069 -0.00256 0.08331 A2 0.01937 -0.01069 0.00803 -0.00256 -0.05007 A3 -0.03874 0.00266 0.00266 0.00512 -0.03325 A4 0.00000 0.00101 -0.00101 0.00000 -0.01056 A5 -0.00003 0.00002 0.00000 -0.00003 -0.00004 D1 -0.00006 -0.00001 -0.00002 0.00003 0.00000 A2 A3 A4 A5 D1 A2 0.08331 A3 -0.03325 0.06649 A4 0.01056 0.00000 0.10626 A5 0.00002 0.00001 -0.00011 0.03472 D1 -0.00001 -0.00000 -0.00005 0.00849 0.00983 ITU= 0 Eigenvalues --- 0.00721 0.03734 0.09474 0.09935 0.13882 Eigenvalues --- 0.37193 0.37200 0.57398 1.15032 Angle between quadratic step and forces= 65.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038183 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 9.94D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44343 0.00018 0.00000 0.00035 0.00035 2.44378 R2 2.03513 0.00006 0.00000 0.00014 0.00014 2.03527 R3 2.03513 0.00006 0.00000 0.00014 0.00014 2.03527 R4 2.14187 -0.00010 0.00000 -0.00011 -0.00011 2.14175 A1 2.05803 -0.00001 0.00000 -0.00013 -0.00013 2.05790 A2 2.05803 -0.00001 0.00000 -0.00013 -0.00013 2.05790 A3 2.16713 0.00001 0.00000 0.00026 0.00026 2.16739 A4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A5 3.14241 -0.00004 0.00000 -0.00082 -0.00082 3.14159 D1 -3.14022 -0.00002 0.00000 -0.00137 -0.00137 -3.14159 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.000627 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-7.901651D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.293 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.0769 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0769 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.1334 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 117.9163 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.9163 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.1674 -DE/DX = 0.0 ! ! A4 L(1,2,3,4,-1) 180.0 -DE/DX = 0.0 ! ! A5 L(1,2,3,4,-2) 180.0471 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -179.9212 -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 0.654197D+00 0.166280D+01 0.554652D+01 x -0.632260D+00 -0.160705D+01 -0.536053D+01 y -0.167991D+00 -0.426990D+00 -0.142428D+01 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 0.296958D+02 0.440047D+01 0.489618D+01 aniso 0.311252D+02 0.461228D+01 0.513185D+01 xx 0.484142D+02 0.717425D+01 0.798243D+01 yx 0.751183D+01 0.111314D+01 0.123853D+01 yy 0.222640D+02 0.329918D+01 0.367083D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.184093D+02 0.272797D+01 0.303528D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.14891755 0.56047573 -0.19252206 7 -0.14941204 0.56233681 -2.63595134 7 -0.15005694 0.56476402 -4.77781538 1 1.58898552 1.02265511 0.76028854 1 -1.88702968 0.09908315 0.76028854 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.654197D+00 0.166280D+01 0.554652D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.654197D+00 0.166280D+01 0.554652D+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 0.296958D+02 0.440047D+01 0.489618D+01 aniso 0.311252D+02 0.461228D+01 0.513185D+01 xx 0.185313D+02 0.274606D+01 0.305540D+01 yx -0.459257D+00 -0.680548D-01 -0.757212D-01 yy 0.201378D+02 0.298411D+01 0.332027D+01 zx 0.802233D-02 0.118879D-02 0.132270D-02 zy -0.301934D-01 -0.447420D-02 -0.497821D-02 zz 0.504184D+02 0.747124D+01 0.831287D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C1H2N2\ESSELMAN\05-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\CH2N2 diazomethane\\0,1\C,0.0196582808,0.3227522025,0.\N, 1.269045943,0.6557669739,0.\N,2.364123722,0.9481025755,0.\H,-0.4676954 169,0.1934859411,0.9516243541\H,-0.4676954169,0.1934859411,-0.95162435 41\\Version=ES64L-G16RevC.01\State=1-A'\HF=-148.7895414\RMSD=1.097e-09 \RMSF=9.179e-05\ZeroPoint=0.031558\Thermal=0.0351796\ETot=-148.7543617 \HTot=-148.7534176\GTot=-148.781569\Dipole=-0.6322604,-0.1679906,0.\Di poleDeriv=-0.9033213,-0.105493,0.,-0.1058225,-0.5375061,0.,0.,0.,0.093 0865,1.935502,0.4928232,0.,0.4927347,0.2199764,0.,0.,0.,-0.0168134,-1. 2165821,-0.3019156,0.,-0.3020491,-0.1653903,0.,0.,0.,-0.1509136,0.0922 007,-0.0427073,-0.0402553,-0.0424316,0.24146,-0.010889,-0.0208109,-0.0 055951,0.0373203,0.0922007,-0.0427073,0.0402553,-0.0424316,0.24146,0.0 10889,0.0208109,0.0055951,0.0373203\Polar=48.4142123,7.5118275,22.2639 745,0.,0.,18.4092813\Quadrupole=-0.7706141,-1.0196911,1.7903052,0.0685 951,0.,0.\PG=CS [SG(C1N2),X(H2)]\NImag=0\\0.67783241,0.17279143,0.0747 1103,0.,0.,0.67547105,-0.39963814,-0.09717810,0.,1.46808012,-0.0972912 1,-0.06052762,0.,0.36251897,0.20578014,0.,0.,-0.11122073,0.,0.,0.14137 610,-0.08311710,-0.02658442,0.,-0.99687567,-0.24976847,0.,1.06651165,- 0.02652243,0.00922845,0.,-0.24981081,-0.12765781,0.,0.27541619,0.10812 363,0.,0.,0.02744783,0.,0.,-0.04755447,0.,0.,0.02321341,-0.09753859,-0 .02451445,0.11227235,-0.03578315,-0.00772965,0.02984735,0.00674056,0.0 0045853,-0.00185311,0.11650190,-0.02448889,-0.01170593,0.02973429,-0.0 0776503,-0.00879735,0.00796905,0.00046835,0.00515287,-0.00050102,0.030 03309,0.01141514,0.12079593,0.03204433,-0.29584908,0.00230908,0.000620 14,0.00869955,-0.00473244,-0.00126521,-0.00155339,-0.12931958,-0.03430 080,0.29973229,-0.09753859,-0.02451445,-0.11227235,-0.03578315,-0.0077 2965,-0.02984735,0.00674056,0.00045853,0.00185311,0.01007928,0.0017524 8,0.01094701,0.11650190,-0.02448889,-0.01170593,-0.02973429,-0.0077650 3,-0.00879735,-0.00796905,0.00046835,0.00515287,0.00050102,0.00175248, 0.00393527,0.00290153,0.03003309,0.01141514,-0.12079593,-0.03204433,-0 .29584908,-0.00230908,-0.00062014,0.00869955,0.00473244,0.00126521,-0. 00155339,-0.01094701,-0.00290153,-0.01102938,0.12931958,0.03430080,0.2 9973229\\0.00013843,0.00003833,0.,-0.00025922,-0.00013722,0.,0.0000902 2,0.00006560,0.,0.00001528,0.00001664,-0.00005598,0.00001528,0.0000166 4,0.00005598\\\@ The archive entry for this job was punched. DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 1 minutes 25.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 09:57:02 2026.