Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395538/Gau-443344.inp" -scrdir="/scratch/webmo-1704971/395538/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 443345. 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 6-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- CHON isofulminic acid --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 0. N 1.47891 -0.05688 0. C 2.66363 -0.10245 0. H -0.31169 1.00267 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.48 estimate D2E/DX2 ! ! R2 R(1,4) 1.05 estimate D2E/DX2 ! ! R3 R(2,3) 1.1856 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 L(1,2,3,4,-1) 180.0 estimate D2E/DX2 ! ! A3 L(1,2,3,4,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 7 0 1.478907 -0.056881 0.000000 3 6 0 2.663631 -0.102447 0.000000 4 1 0 -0.311695 1.002670 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.480000 0.000000 3 C 2.665600 1.185600 0.000000 4 H 1.050000 2.080601 3.173932 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.044998 -1.181982 0.000000 2 7 0 0.044998 0.298018 0.000000 3 6 0 0.044998 1.483618 0.000000 4 1 0 -0.944952 -1.531982 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 551.1589334 9.6516273 9.4855215 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 55.1106324519 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 7.47D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -168.584491680 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0055 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.26308 -14.41947 -10.24268 -1.10432 -0.93304 Alpha occ. eigenvalues -- -0.64589 -0.50386 -0.45409 -0.37519 -0.34078 Alpha occ. eigenvalues -- -0.34022 Alpha virt. eigenvalues -- -0.08475 -0.00893 0.00468 0.00901 0.04665 Alpha virt. eigenvalues -- 0.07830 0.08058 0.08278 0.11771 0.15100 Alpha virt. eigenvalues -- 0.18904 0.19665 0.22384 0.23270 0.23787 Alpha virt. eigenvalues -- 0.32028 0.39252 0.46500 0.55729 0.55905 Alpha virt. eigenvalues -- 0.63949 0.64532 0.70088 0.75474 0.77961 Alpha virt. eigenvalues -- 0.84454 0.86869 0.87505 0.92957 0.98626 Alpha virt. eigenvalues -- 1.03220 1.05185 1.07531 1.10873 1.13048 Alpha virt. eigenvalues -- 1.23048 1.30199 1.38267 1.40241 1.50817 Alpha virt. eigenvalues -- 1.55044 1.65786 1.91251 1.97509 2.08870 Alpha virt. eigenvalues -- 2.19568 2.44530 2.51384 2.69550 2.77490 Alpha virt. eigenvalues -- 2.80445 3.23671 3.23778 3.34337 3.36633 Alpha virt. eigenvalues -- 3.41471 3.63651 3.88890 3.89765 4.70421 Alpha virt. eigenvalues -- 4.71468 4.73579 4.86202 5.05627 5.08744 Alpha virt. eigenvalues -- 5.17878 5.42869 5.77694 6.69644 6.80915 Alpha virt. eigenvalues -- 6.85106 6.94770 7.22095 24.01120 35.44699 Alpha virt. eigenvalues -- 49.79739 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.776213 0.187442 -0.038248 0.230813 2 N 0.187442 6.429805 0.360797 0.003055 3 C -0.038248 0.360797 5.857878 -0.004539 4 H 0.230813 0.003055 -0.004539 0.457464 Mulliken charges: 1 1 O -0.156221 2 N 0.018902 3 C -0.175888 4 H 0.313207 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.156986 2 N 0.018902 3 C -0.175888 Electronic spatial extent (au): = 139.6046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8363 Y= -2.8275 Z= 0.0000 Tot= 3.3714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2990 YY= -18.8348 ZZ= -17.7685 XY= 3.0414 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0018 YY= -1.5341 ZZ= -0.4677 XY= 3.0414 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7602 YYY= -24.8857 ZZZ= 0.0000 XYY= -5.4977 XXY= -6.6041 XXZ= 0.0000 XZZ= -0.3334 YZZ= -3.1346 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.9478 YYYY= -167.8271 ZZZZ= -17.4717 XXXY= 0.5599 XXXZ= 0.0000 YYYX= 5.0674 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -24.8562 XXZZ= -6.0849 YYZZ= -30.2284 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7640 N-N= 5.511063245195D+01 E-N=-5.055635236462D+02 KE= 1.676679447778D+02 Symmetry A' KE= 1.596932570204D+02 Symmetry A" KE= 7.974687757386D+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 8 0.042401892 0.033092847 -0.000000000 2 7 -0.048206753 0.016589290 -0.000000000 3 6 -0.026457683 -0.000745662 -0.000000000 4 1 0.032262544 -0.048936474 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.048936474 RMS 0.028326030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075218179 RMS 0.042002068 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 A1 A2 R1 0.34570 R2 0.00000 0.39877 R3 0.00000 0.00000 1.12405 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.04528 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.04528 ITU= 0 Eigenvalues --- 0.04528 0.04528 0.16000 0.34570 0.39877 Eigenvalues --- 1.12405 RFO step: Lambda=-2.88607785D-02 EMin= 4.52788134D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.998 Iteration 1 RMS(Cart)= 0.17426167 RMS(Int)= 0.00850689 Iteration 2 RMS(Cart)= 0.00633986 RMS(Int)= 0.00003636 Iteration 3 RMS(Cart)= 0.00005247 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.82D-16 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79679 -0.07522 0.00000 -0.20050 -0.20050 2.59629 R2 1.98421 -0.05631 0.00000 -0.13147 -0.13147 1.85275 R3 2.24046 -0.02641 0.00000 -0.02287 -0.02287 2.21759 A1 1.91063 -0.03231 0.00000 -0.17078 -0.17078 1.73985 A2 3.14159 0.00395 0.00000 0.05316 0.05316 3.19475 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.075218 0.000450 NO RMS Force 0.042002 0.000300 NO Maximum Displacement 0.304582 0.001800 NO RMS Displacement 0.172524 0.001200 NO Predicted change in Energy=-1.572909D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.020469 -0.021045 0.000000 2 7 0 1.394342 -0.012469 0.000000 3 6 0 2.566548 -0.067507 0.000000 4 1 0 -0.150517 0.944362 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.373900 0.000000 3 C 2.546503 1.173497 0.000000 4 H 0.980431 1.817172 2.899365 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.147140 -1.114597 -0.000000 2 7 0 -0.000000 0.251401 0.000000 3 6 0 -0.063506 1.423179 0.000000 4 1 0 -0.796090 -1.382109 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 581.2521742 10.7318109 10.5372587 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.9348256815 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 6.77D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395538/Gau-443345.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999223 0.000000 0.000000 -0.039424 Ang= -4.52 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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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=22028794. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -168.601634386 A.U. after 11 cycles NFock= 11 Conv=0.14D-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 8 0.029057289 0.014350918 -0.000000000 2 7 -0.013140210 -0.004637617 0.000000000 3 6 -0.007892012 -0.001024274 0.000000000 4 1 -0.008025068 -0.008689027 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.029057289 RMS 0.010983630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021067131 RMS 0.012044459 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= -1.71D-02 DEPred=-1.57D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27368 R2 -0.03758 0.38566 R3 -0.02982 -0.01676 1.11192 A1 0.03013 0.03830 0.00832 0.22564 A2 0.00461 0.00322 0.00176 0.00089 0.04509 A3 0.00000 0.00000 0.00000 0.00000 -0.00000 A3 A3 0.04528 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04494 0.04528 0.19652 0.28542 0.40175 Eigenvalues --- 1.11336 RFO step: Lambda=-3.92311243D-03 EMin= 4.49385616D-02 Quartic linear search produced a step of 0.06959. Iteration 1 RMS(Cart)= 0.06849248 RMS(Int)= 0.00462430 Iteration 2 RMS(Cart)= 0.00417675 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59629 -0.02107 -0.01395 -0.07423 -0.08818 2.50811 R2 1.85275 -0.00716 -0.00915 -0.02593 -0.03508 1.81767 R3 2.21759 -0.00784 -0.00159 -0.00900 -0.01059 2.20700 A1 1.73985 0.01745 -0.01188 0.11103 0.09914 1.83899 A2 3.19475 0.00309 0.00370 0.06039 0.06409 3.25884 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.021067 0.000450 NO RMS Force 0.012044 0.000300 NO Maximum Displacement 0.094476 0.001800 NO RMS Displacement 0.067937 0.001200 NO Predicted change in Energy=-2.138811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.070464 0.001686 0.000000 2 7 0 1.397589 0.018762 -0.000000 3 6 0 2.559125 -0.102920 -0.000000 4 1 0 -0.196335 0.925813 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.327235 0.000000 3 C 2.490859 1.167893 0.000000 4 H 0.961869 1.833939 2.941233 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.027292 -1.088688 -0.000000 2 7 0 -0.000000 0.238266 0.000000 3 6 0 0.112737 1.400705 0.000000 4 1 0 -0.894754 -1.362592 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 633.2645458 11.1612742 10.9679641 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.0560090567 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 6.39D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395538/Gau-443345.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998530 -0.000000 0.000000 0.054202 Ang= 6.21 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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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=22028794. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -168.603559622 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0031 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 8 -0.000678072 -0.008348815 0.000000000 2 7 0.001810908 0.000578284 -0.000000000 3 6 0.002657164 -0.000886880 0.000000000 4 1 -0.003790000 0.008657412 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008657412 RMS 0.003774235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009368961 RMS 0.004510114 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= -1.93D-03 DEPred=-2.14D-03 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 8.4853D-01 4.5552D-01 Trust test= 9.00D-01 RLast= 1.52D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.32563 R2 0.03572 0.45532 R3 -0.00603 0.01422 1.12257 A1 0.03897 0.02635 0.01113 0.20025 A2 0.00796 0.00211 0.00285 -0.00281 0.04429 A3 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A3 A3 0.04528 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04395 0.04528 0.18821 0.32385 0.46899 Eigenvalues --- 1.12306 RFO step: Lambda=-2.51917005D-04 EMin= 4.39505141D-02 Quartic linear search produced a step of -0.08769. Iteration 1 RMS(Cart)= 0.02005021 RMS(Int)= 0.00023006 Iteration 2 RMS(Cart)= 0.00021856 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50811 0.00446 0.00773 0.00172 0.00945 2.51756 R2 1.81767 0.00937 0.00308 0.01593 0.01901 1.83668 R3 2.20700 0.00274 0.00093 0.00114 0.00207 2.20907 A1 1.83899 0.00225 -0.00869 0.01680 0.00811 1.84710 A2 3.25884 0.00134 -0.00562 0.03600 0.03038 3.28921 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009369 0.000450 NO RMS Force 0.004510 0.000300 NO Maximum Displacement 0.031625 0.001800 NO RMS Displacement 0.020093 0.001200 NO Predicted change in Energy=-1.414813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.073410 -0.000243 0.000000 2 7 0 1.405297 0.030253 -0.000000 3 6 0 2.565205 -0.115176 0.000000 4 1 0 -0.213070 0.928506 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.332236 0.000000 3 C 2.494444 1.168989 0.000000 4 H 0.971929 1.850938 2.967841 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.024195 -1.090266 0.000000 2 7 0 0.000000 0.241750 -0.000000 3 6 0 0.192913 1.394711 0.000000 4 1 0 -0.963920 -1.338386 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 614.7200970 11.1104735 10.9132275 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.8659045497 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 6.44D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395538/Gau-443345.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999677 0.000000 0.000000 0.025404 Ang= 2.91 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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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=22028794. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -168.603700316 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 8 -0.000256080 0.000046814 -0.000000000 2 7 -0.001320073 0.000734749 -0.000000000 3 6 0.001129511 -0.000344666 0.000000000 4 1 0.000446642 -0.000436898 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320073 RMS 0.000587025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001163611 RMS 0.000603649 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.41D-04 DEPred=-1.41D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.80D-02 DXNew= 8.4853D-01 1.1398D-01 Trust test= 9.94D-01 RLast= 3.80D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.33842 R2 0.05174 0.49847 R3 -0.01439 -0.02025 1.10980 A1 0.05046 0.04501 -0.00050 0.21285 A2 0.00276 -0.01220 -0.00667 -0.00845 0.03880 A3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 A3 0.04528 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03799 0.04528 0.19316 0.33240 0.52393 Eigenvalues --- 1.11085 RFO step: Lambda=-7.62822642D-06 EMin= 3.79941411D-02 Quartic linear search produced a step of -0.00239. Iteration 1 RMS(Cart)= 0.00482001 RMS(Int)= 0.00002375 Iteration 2 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.75D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51756 -0.00018 -0.00002 -0.00018 -0.00020 2.51736 R2 1.83668 -0.00055 -0.00005 -0.00054 -0.00059 1.83609 R3 2.20907 0.00116 -0.00000 0.00111 0.00110 2.21017 A1 1.84710 -0.00055 -0.00002 -0.00194 -0.00196 1.84514 A2 3.28921 0.00045 -0.00007 0.01112 0.01105 3.30027 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001164 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.009388 0.001800 NO RMS Displacement 0.004820 0.001200 NO Predicted change in Energy=-3.819140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.074109 -0.000663 -0.000000 2 7 0 1.405757 0.035221 -0.000000 3 6 0 2.565195 -0.118404 0.000000 4 1 0 -0.214218 0.927188 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.332131 0.000000 3 C 2.493867 1.169571 0.000000 4 H 0.971617 1.849303 2.969579 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.043404 -1.089335 -0.000000 2 7 0 -0.000000 0.242089 0.000000 3 6 0 0.222334 1.390334 0.000000 4 1 0 -0.986766 -1.321949 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 609.6668937 11.1141636 10.9151810 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.8630833602 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 6.44D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395538/Gau-443345.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999955 0.000000 0.000000 0.009485 Ang= 1.09 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') Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -168.603704798 A.U. after 8 cycles NFock= 8 Conv=0.88D-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 8 -0.000265885 0.000181948 -0.000000000 2 7 -0.000012058 0.000115420 -0.000000000 3 6 0.000192044 -0.000065593 0.000000000 4 1 0.000085899 -0.000231775 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265885 RMS 0.000135262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246749 RMS 0.000153683 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.48D-06 DEPred=-3.82D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 8.4853D-01 3.3886D-02 Trust test= 1.17D+00 RLast= 1.13D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.35411 R2 0.04583 0.48871 R3 -0.04027 0.01348 1.08247 A1 0.06680 0.02817 0.00464 0.21662 A2 -0.00819 0.00318 -0.01970 -0.00668 0.03310 A3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 A3 0.04528 ITU= 1 1 1 1 0 Eigenvalues --- 0.03228 0.04528 0.18888 0.35789 0.51070 Eigenvalues --- 1.08524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.02545844D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26913 -0.26913 Iteration 1 RMS(Cart)= 0.00149146 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.31D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51736 0.00018 -0.00005 0.00077 0.00072 2.51808 R2 1.83609 -0.00025 -0.00016 -0.00043 -0.00059 1.83550 R3 2.21017 0.00020 0.00030 -0.00002 0.00027 2.21044 A1 1.84514 -0.00002 -0.00053 0.00036 -0.00017 1.84497 A2 3.30027 0.00009 0.00297 0.00006 0.00303 3.30330 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.002617 0.001800 NO RMS Displacement 0.001491 0.001200 NO Predicted change in Energy=-3.012754D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.074141 -0.000579 -0.000000 2 7 0 1.406136 0.036606 -0.000000 3 6 0 2.565398 -0.119429 0.000000 4 1 0 -0.214832 0.926743 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.332513 0.000000 3 C 2.494090 1.169716 0.000000 4 H 0.971305 1.849292 2.970548 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.048710 -1.089240 -0.000000 2 7 0 0.000000 0.242383 -0.000000 3 6 0 0.230400 1.389184 0.000000 4 1 0 -0.992724 -1.317867 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 608.5714010 11.1113585 10.9121238 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.8545052798 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 6.45D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395538/Gau-443345.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.000000 0.000000 0.002588 Ang= 0.30 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') Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -168.603705049 A.U. after 8 cycles NFock= 8 Conv=0.27D-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 8 0.000080811 -0.000054232 0.000000000 2 7 -0.000057140 0.000004402 -0.000000000 3 6 -0.000025026 0.000004015 -0.000000000 4 1 0.000001354 0.000045815 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080811 RMS 0.000035939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081951 RMS 0.000040835 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.51D-07 DEPred=-3.01D-07 R= 8.34D-01 Trust test= 8.34D-01 RLast= 3.19D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.39070 R2 0.01517 0.50293 R3 -0.01124 -0.00412 1.08968 A1 0.07105 0.02149 0.01673 0.21335 A2 0.00179 0.00013 -0.02164 -0.00117 0.03097 A3 0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 A3 0.04528 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.03051 0.04528 0.18724 0.41070 0.50857 Eigenvalues --- 1.09061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.21833119D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77427 0.27767 -0.05194 Iteration 1 RMS(Cart)= 0.00011990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.50D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51808 -0.00008 -0.00017 -0.00001 -0.00018 2.51790 R2 1.83550 0.00004 0.00010 -0.00001 0.00009 1.83559 R3 2.21044 -0.00003 -0.00000 -0.00002 -0.00003 2.21042 A1 1.84497 -0.00003 -0.00006 0.00001 -0.00005 1.84492 A2 3.30330 -0.00000 -0.00011 0.00000 -0.00011 3.30319 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000156 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.145000D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3325 -DE/DX = -0.0001 ! ! R2 R(1,4) 0.9713 -DE/DX = 0.0 ! ! R3 R(2,3) 1.1697 -DE/DX = 0.0 ! ! A1 A(2,1,4) 105.7091 -DE/DX = 0.0 ! ! A2 L(1,2,3,4,-1) 189.265 -DE/DX = 0.0 ! ! A3 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.074141 -0.000579 -0.000000 2 7 0 1.406136 0.036606 -0.000000 3 6 0 2.565398 -0.119429 0.000000 4 1 0 -0.214832 0.926743 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.332513 0.000000 3 C 2.494090 1.169716 0.000000 4 H 0.971305 1.849292 2.970548 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.048710 -1.089240 0.000000 2 7 0 0.000000 0.242383 -0.000000 3 6 0 0.230400 1.389184 -0.000000 4 1 0 -0.992724 -1.317867 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 608.5714010 11.1113585 10.9121238 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.26062 -14.41865 -10.22685 -1.18056 -0.93360 Alpha occ. eigenvalues -- -0.68954 -0.54122 -0.49192 -0.36840 -0.32974 Alpha occ. eigenvalues -- -0.32944 Alpha virt. eigenvalues -- -0.03898 -0.00281 0.01565 0.05401 0.07318 Alpha virt. eigenvalues -- 0.08248 0.08504 0.08965 0.12548 0.14733 Alpha virt. eigenvalues -- 0.18612 0.20190 0.21638 0.22525 0.24228 Alpha virt. eigenvalues -- 0.33547 0.40423 0.48821 0.56360 0.56411 Alpha virt. eigenvalues -- 0.64069 0.65486 0.73111 0.75454 0.78922 Alpha virt. eigenvalues -- 0.83192 0.85942 0.88508 0.93445 0.95381 Alpha virt. eigenvalues -- 0.97845 1.02053 1.07177 1.12741 1.15477 Alpha virt. eigenvalues -- 1.27533 1.34778 1.40569 1.42567 1.52337 Alpha virt. eigenvalues -- 1.64285 1.70671 1.99184 2.06040 2.27491 Alpha virt. eigenvalues -- 2.31866 2.44775 2.50533 2.76891 2.78720 Alpha virt. eigenvalues -- 2.85634 3.24611 3.24895 3.36552 3.41164 Alpha virt. eigenvalues -- 3.49259 3.69363 3.88961 3.91568 4.67905 Alpha virt. eigenvalues -- 4.70472 4.72968 4.88863 5.08371 5.08732 Alpha virt. eigenvalues -- 5.36623 5.60591 5.86888 6.70368 6.84365 Alpha virt. eigenvalues -- 6.86278 6.98826 7.18549 24.05509 35.55601 Alpha virt. eigenvalues -- 49.86034 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.766442 0.160053 -0.045769 0.254163 2 N 0.160053 6.372661 0.419716 -0.006351 3 C -0.045769 0.419716 5.857711 -0.006307 4 H 0.254163 -0.006351 -0.006307 0.452175 Mulliken charges: 1 1 O -0.134890 2 N 0.053921 3 C -0.225351 4 H 0.306320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.171430 2 N 0.053921 3 C -0.225351 Electronic spatial extent (au): = 126.6640 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0173 Y= -2.9427 Z= -0.0000 Tot= 3.5678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8643 YY= -20.1563 ZZ= -17.4688 XY= 2.1093 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6322 YY= -2.6599 ZZ= 0.0277 XY= 2.1093 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3652 YYY= -22.7530 ZZZ= -0.0000 XYY= -5.9660 XXY= -6.8807 XXZ= 0.0000 XZZ= -0.7296 YZZ= -3.4584 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.9616 YYYY= -153.4998 ZZZZ= -17.0923 XXXY= -5.6129 XXXZ= -0.0000 YYYX= -6.3317 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -23.3134 XXZZ= -6.2572 YYZZ= -27.0048 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -2.8817 N-N= 5.885450527977D+01 E-N=-5.131150895681D+02 KE= 1.680541005711D+02 Symmetry A' KE= 1.600553758168D+02 Symmetry A" KE= 7.998724754294D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H1N1O1\ESSELMAN\06-Au g-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CHON isofulminic acid\\0,1\ O,0.0741413962,-0.0005791196,0.\N,1.406135633,0.036606168,0.\C,2.56539 79183,-0.1194292017,0.\H,-0.2148323774,0.9267434932,0.\\Version=ES64L- G16RevC.01\State=1-A'\HF=-168.603705\RMSD=2.657e-09\RMSF=3.594e-05\Dip ole=-1.206462,0.7174417,0.\Quadrupole=-1.7595523,1.7389558,0.0205965,- 1.8081616,0.,0.\PG=CS [SG(C1H1N1O1)]\\@ The archive entry for this job was punched. HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 2 minutes 15.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 21:49:19 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-1704971/395538/Gau-443345.chk" --------------------- CHON isofulminic acid --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.0741413962,-0.0005791196,0. N,0,1.406135633,0.036606168,0. C,0,2.5653979183,-0.1194292017,0. H,0,-0.2148323774,0.9267434932,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3325 calculate D2E/DX2 analytically ! ! R2 R(1,4) 0.9713 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.1697 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 105.7091 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,4,-1) 189.265 calculate D2E/DX2 analytically ! ! A3 L(1,2,3,4,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.074141 -0.000579 -0.000000 2 7 0 1.406136 0.036606 -0.000000 3 6 0 2.565398 -0.119429 0.000000 4 1 0 -0.214832 0.926743 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.332513 0.000000 3 C 2.494090 1.169716 0.000000 4 H 0.971305 1.849292 2.970548 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.048710 -1.089240 0.000000 2 7 0 0.000000 0.242383 -0.000000 3 6 0 0.230400 1.389184 -0.000000 4 1 0 -0.992724 -1.317867 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 608.5714010 11.1113585 10.9121238 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.8545052798 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 6.45D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395538/Gau-443345.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') Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -168.603705049 A.U. after 1 cycles NFock= 1 Conv=0.79D-09 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 87 NOA= 11 NOB= 11 NVA= 76 NVB= 76 **** Warning!!: The largest alpha MO coefficient is 0.15026487D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=21976578. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 5.57D-15 6.67D-09 XBig12= 3.13D+01 3.19D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.57D-15 6.67D-09 XBig12= 1.54D+01 1.01D+00. 12 vectors produced by pass 2 Test12= 5.57D-15 6.67D-09 XBig12= 1.52D-01 1.06D-01. 12 vectors produced by pass 3 Test12= 5.57D-15 6.67D-09 XBig12= 1.46D-03 8.91D-03. 12 vectors produced by pass 4 Test12= 5.57D-15 6.67D-09 XBig12= 6.42D-06 6.17D-04. 12 vectors produced by pass 5 Test12= 5.57D-15 6.67D-09 XBig12= 8.56D-09 1.74D-05. 6 vectors produced by pass 6 Test12= 5.57D-15 6.67D-09 XBig12= 9.92D-12 6.00D-07. 2 vectors produced by pass 7 Test12= 5.57D-15 6.67D-09 XBig12= 1.82D-14 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 23.11 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.26062 -14.41865 -10.22685 -1.18056 -0.93360 Alpha occ. eigenvalues -- -0.68954 -0.54122 -0.49192 -0.36840 -0.32974 Alpha occ. eigenvalues -- -0.32944 Alpha virt. eigenvalues -- -0.03898 -0.00281 0.01565 0.05401 0.07318 Alpha virt. eigenvalues -- 0.08248 0.08504 0.08965 0.12548 0.14733 Alpha virt. eigenvalues -- 0.18612 0.20190 0.21638 0.22525 0.24228 Alpha virt. eigenvalues -- 0.33547 0.40423 0.48821 0.56360 0.56411 Alpha virt. eigenvalues -- 0.64069 0.65486 0.73111 0.75454 0.78922 Alpha virt. eigenvalues -- 0.83192 0.85942 0.88508 0.93445 0.95381 Alpha virt. eigenvalues -- 0.97845 1.02053 1.07177 1.12741 1.15477 Alpha virt. eigenvalues -- 1.27533 1.34778 1.40569 1.42567 1.52337 Alpha virt. eigenvalues -- 1.64285 1.70671 1.99184 2.06040 2.27491 Alpha virt. eigenvalues -- 2.31866 2.44775 2.50533 2.76891 2.78720 Alpha virt. eigenvalues -- 2.85634 3.24611 3.24895 3.36552 3.41164 Alpha virt. eigenvalues -- 3.49259 3.69363 3.88961 3.91568 4.67905 Alpha virt. eigenvalues -- 4.70472 4.72968 4.88863 5.08371 5.08732 Alpha virt. eigenvalues -- 5.36623 5.60591 5.86888 6.70368 6.84365 Alpha virt. eigenvalues -- 6.86278 6.98826 7.18549 24.05509 35.55601 Alpha virt. eigenvalues -- 49.86034 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.766442 0.160053 -0.045769 0.254163 2 N 0.160053 6.372661 0.419716 -0.006351 3 C -0.045769 0.419716 5.857711 -0.006307 4 H 0.254163 -0.006351 -0.006307 0.452175 Mulliken charges: 1 1 O -0.134890 2 N 0.053921 3 C -0.225351 4 H 0.306320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.171430 2 N 0.053921 3 C -0.225351 APT charges: 1 1 O -0.294055 2 N -0.136971 3 C 0.108395 4 H 0.322632 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.028577 2 N -0.136971 3 C 0.108395 Electronic spatial extent (au): = 126.6640 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0173 Y= -2.9427 Z= -0.0000 Tot= 3.5678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8643 YY= -20.1563 ZZ= -17.4688 XY= 2.1093 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6322 YY= -2.6599 ZZ= 0.0277 XY= 2.1093 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3652 YYY= -22.7530 ZZZ= -0.0000 XYY= -5.9660 XXY= -6.8807 XXZ= -0.0000 XZZ= -0.7296 YZZ= -3.4584 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.9616 YYYY= -153.4998 ZZZZ= -17.0923 XXXY= -5.6129 XXXZ= 0.0000 YYYX= -6.3317 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.3134 XXZZ= -6.2572 YYZZ= -27.0048 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.8816 N-N= 5.885450527977D+01 E-N=-5.131150895457D+02 KE= 1.680541005497D+02 Symmetry A' KE= 1.600553758159D+02 Symmetry A" KE= 7.998724733816D+00 Exact polarizability: 18.449 3.883 34.287 -0.000 -0.000 16.604 Approx polarizability: 26.132 6.897 55.076 -0.000 -0.000 22.385 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 --- -26.7659 0.0006 0.0007 0.0012 5.5241 6.9414 Low frequencies --- 252.5498 308.5698 978.4368 Diagonal vibrational polarizability: 0.7163706 3.7335540 3.5399244 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 -- 252.5498 308.5692 978.4368 Red. masses -- 7.9904 5.9042 13.7633 Frc consts -- 0.3003 0.3312 7.7631 IR Inten -- 4.3799 12.5247 52.1848 Atom AN X Y Z X Y Z X Y Z 1 8 -0.21 -0.04 0.00 -0.00 -0.00 -0.15 0.02 0.71 -0.00 2 7 0.59 -0.08 -0.00 0.00 -0.00 0.51 0.05 -0.34 0.00 3 6 -0.38 0.10 0.00 -0.00 0.00 -0.33 -0.10 -0.56 -0.00 4 1 -0.36 0.56 0.00 -0.00 0.00 -0.78 0.19 0.09 -0.00 4 5 6 A' A' A' Frequencies -- 1416.3391 2210.4560 3726.3960 Red. masses -- 1.1307 11.9891 1.0673 Frc consts -- 1.3364 34.5144 8.7324 IR Inten -- 58.1441 24.4666 113.6315 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 -0.03 0.00 -0.02 -0.10 -0.00 -0.06 -0.02 -0.00 2 7 -0.05 0.00 -0.00 0.12 0.68 0.00 -0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 -0.12 -0.63 -0.00 -0.00 0.00 -0.00 4 1 -0.19 0.98 0.00 0.03 -0.30 -0.00 0.97 0.24 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 43.00581 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2.965537 162.423093 165.388630 X 0.135114 0.990830 0.000000 Y 0.990830 -0.135114 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 29.20682 0.53326 0.52370 Rotational constants (GHZ): 608.57140 11.11136 10.91212 Zero-point vibrational energy 53190.4 (Joules/Mol) 12.71282 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 363.36 443.96 1407.75 2037.80 3180.35 (Kelvin) 5361.45 Zero-point correction= 0.020259 (Hartree/Particle) Thermal correction to Energy= 0.024031 Thermal correction to Enthalpy= 0.024976 Thermal correction to Gibbs Free Energy= -0.003257 Sum of electronic and zero-point Energies= -168.583446 Sum of electronic and thermal Energies= -168.579674 Sum of electronic and thermal Enthalpies= -168.578729 Sum of electronic and thermal Free Energies= -168.606962 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.080 9.884 59.421 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.203 Rotational 0.889 2.981 19.016 Vibrational 13.302 3.923 3.202 Vibration 1 0.664 1.758 1.713 Vibration 2 0.698 1.657 1.370 Q Log10(Q) Ln(Q) Total Bot 0.314940D+02 1.498228 3.449798 Total V=0 0.655829D+11 10.816790 24.906580 Vib (Bot) 0.889221D-09 -9.050990 -20.840676 Vib (Bot) 1 0.771867D+00 -0.112458 -0.258944 Vib (Bot) 2 0.613313D+00 -0.212318 -0.488881 Vib (V=0) 0.185170D+01 0.267572 0.616107 Vib (V=0) 1 0.141966D+01 0.152185 0.350419 Vib (V=0) 2 0.129130D+01 0.111026 0.255648 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110852D+08 7.044745 16.221124 Rotational 0.319502D+04 3.504474 8.069350 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000080811 -0.000054249 0.000000000 2 7 -0.000057145 0.000004413 -0.000000000 3 6 -0.000025018 0.000004010 -0.000000000 4 1 0.000001353 0.000045827 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080811 RMS 0.000035942 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081949 RMS 0.000040836 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 A1 A2 R1 0.42977 R2 0.00249 0.49838 R3 -0.01030 -0.00271 1.06227 A1 0.08536 0.01095 0.00067 0.23253 A2 -0.00949 0.00145 -0.02031 -0.00412 0.03358 A3 0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 A3 0.00591 ITU= 0 Eigenvalues --- 0.00591 0.03291 0.20040 0.46073 0.49964 Eigenvalues --- 1.06284 Angle between quadratic step and forces= 27.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012171 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.49D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51808 -0.00008 0.00000 -0.00018 -0.00018 2.51790 R2 1.83550 0.00004 0.00000 0.00009 0.00009 1.83559 R3 2.21044 -0.00003 0.00000 -0.00003 -0.00003 2.21042 A1 1.84497 -0.00003 0.00000 -0.00006 -0.00006 1.84491 A2 3.30330 -0.00000 0.00000 -0.00011 -0.00011 3.30319 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.063806D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3325 -DE/DX = -0.0001 ! ! R2 R(1,4) 0.9713 -DE/DX = 0.0 ! ! R3 R(2,3) 1.1697 -DE/DX = 0.0 ! ! A1 A(2,1,4) 105.7091 -DE/DX = 0.0 ! ! A2 L(1,2,3,4,-1) 189.265 -DE/DX = 0.0 ! ! A3 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.140366D+01 0.356776D+01 0.119008D+02 x -0.120646D+01 -0.306652D+01 -0.102288D+02 y 0.717441D+00 0.182355D+01 0.608272D+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 0.231133D+02 0.342504D+01 0.381087D+01 aniso 0.181298D+02 0.268656D+01 0.298920D+01 xx 0.347205D+02 0.514504D+01 0.572463D+01 yx -0.283208D+01 -0.419671D+00 -0.466946D+00 yy 0.180154D+02 0.266961D+01 0.297035D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.166041D+02 0.246047D+01 0.273764D+01 ---------------------------------------------------------------------- Dipole orientation: 8 0.03612133 0.06074227 -0.12098255 7 0.72457041 1.21845042 -2.24854022 6 1.16733718 1.96301486 -4.28216780 1 0.66330607 1.11542723 1.24405943 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.140366D+01 0.356776D+01 0.119008D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.140366D+01 0.356776D+01 0.119008D+02 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 0.231133D+02 0.342504D+01 0.381087D+01 aniso 0.181298D+02 0.268656D+01 0.298920D+01 xx 0.174628D+02 0.258772D+01 0.287923D+01 yx 0.144407D+01 0.213989D+00 0.238095D+00 yy 0.190325D+02 0.282032D+01 0.313803D+01 zx -0.305976D+01 -0.453410D+00 -0.504487D+00 zy -0.514535D+01 -0.762462D+00 -0.848354D+00 zz 0.328447D+02 0.486709D+01 0.541536D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H1N1O1\ESSELMAN\06-Au g-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\CHON isofulminic acid\\0,1\O,0.0741413962,-0.0005791196 ,0.\N,1.406135633,0.036606168,0.\C,2.5653979183,-0.1194292017,0.\H,-0. 2148323774,0.9267434932,0.\\Version=ES64L-G16RevC.01\State=1-A'\HF=-16 8.603705\RMSD=7.942e-10\RMSF=3.594e-05\ZeroPoint=0.0202592\Thermal=0.0 240314\ETot=-168.5796737\HTot=-168.5787295\GTot=-168.6069623\Dipole=-1 .206462,0.7174413,0.\DipoleDeriv=-0.8091144,0.1508098,0.,0.1466386,0.0 675276,0.,0.,0.,-0.1405788,-0.1322413,0.1146306,0.,0.0788428,-0.191787 4,0.,0.,0.,-0.0868853,0.633525,-0.1803456,0.,-0.1239398,-0.1439757,0., 0.,0.,-0.1643651,0.3078307,-0.0850948,0.,-0.1015417,0.2682355,0.,0.,0. ,0.3918292\Polar=34.7204811,-2.8320772,18.0154425,0.,0.,16.6040902\Qua drupole=-1.7595522,1.7389558,0.0205964,-1.808162,0.,0.\PG=CS [SG(C1H1N 1O1)]\NImag=0\\0.44891562,-0.11674178,0.52110488,0.,0.,0.00363611,-0.3 9407269,0.02638250,0.,1.49623216,-0.01694896,-0.05880477,0.,-0.1538430 7,0.07561335,0.,0.,-0.01066907,0.,0.,0.03114165,0.00902247,0.01222244, 0.,-1.05528834,0.12123802,0.,1.04591401,-0.00495305,0.00599912,0.,0.13 644685,-0.02867594,0.,-0.13066600,0.02323652,0.,0.,0.00582658,0.,0.,-0 .01703790,0.,0.,0.00933462,-0.06386540,0.07813684,0.,-0.04687113,0.049 55400,0.,0.00035185,-0.00082780,0.,0.11038468,0.13864378,-0.46829923,0 .,-0.00898629,0.01186735,0.,-0.00279446,-0.00055970,0.,-0.12686304,0.4 5699158,0.,0.,0.00120638,0.,0.,-0.00343468,0.,0.,0.00187670,0.,0.,0.00 035159\\-0.00008081,0.00005425,0.,0.00005715,-0.00000441,0.,0.00002502 ,-0.00000401,0.,-0.00000135,-0.00004583,0.\\\@ The archive entry for this job was punched. SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 1 minutes 6.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 21:49:24 2026.